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

User:   hhkri@x108.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    3922
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 264.38 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165395    1.483392   14.185964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454778    3.703507   14.193880    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736794    1.481749   14.190648    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003684    3.711649   14.223808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309082    4.443059   16.290117    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020836    2.214083   16.296778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741657    4.440849   16.383996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450668    2.198359   16.277023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736939    5.925037   14.200330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020344    8.154083   14.193428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303708    5.926862   14.197186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588288    8.158150   14.190412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577956    6.683190   16.275424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305434    8.909442   16.290001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032555    6.681635   16.286040    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302985    1.480247   14.189518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601462    3.712068   14.204521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160647    4.447195   16.305272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593189    2.220147   16.277386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161124    5.933013   14.178495    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449700    8.140997   14.202086    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735138    8.892297   16.271505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445580    6.676877   16.321302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161469    8.895515   16.266806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272145    1.224553   20.029253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.015342    2.085010   19.115919    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877826    2.064535   20.981937    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912830    4.248703   19.981871    ( 0.0000,  0.0000,  0.0000)
  52 H      2.634627    5.060677   17.482458    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626129    3.566784   20.078284    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980130    4.669691   19.023115    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506476    1.273210   20.866477    ( 0.0000,  0.0000,  0.0000)
  56 H      4.283943    3.359149   20.355396    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456051    5.904996   20.787023    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753740    6.652207   20.962381    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801595    8.733486   20.040062    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010970    8.885051   19.037841    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617903    7.844665   20.428386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981689    8.476262   18.953645    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691419    5.619114   20.452265    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616259    7.214887   20.550602    ( 0.0000,  0.0000,  0.0000)
  65 O      7.446955    2.103770   19.999119    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894511    4.211113   19.787882    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097628    8.701554   19.910326    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906138    2.132140   21.209576    ( 0.0000,  0.0000,  0.0000)
  69 O      0.057364    6.778795   21.067186    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822480    8.753521   19.998151    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112119    4.453033   19.979167    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156523    6.427754   20.834233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:40  +0.56   +inf  -315.769713    3             
iter:   2  16:46:45  -1.45  -1.13  -303.082100    36            
iter:   3  16:47:49  -0.66  -1.17  -374.986159    39            
iter:   4  16:48:54  -0.35  -1.04  -320.028144    36            
iter:   5  16:49:59  -1.69  -1.38  -285.390468    3             
iter:   6  16:51:04  -2.17  -1.56  -277.331083    4             
iter:   7  16:52:08  -1.79  -1.61  -270.263410    4             
iter:   8  16:53:13  -2.92  -1.68  -268.873518    4             
iter:   9  16:54:18  -1.51  -1.74  -267.966915    35            
iter:  10  16:55:23  -2.39  -1.80  -266.972022    35            
iter:  11  16:56:27  -2.31  -1.95  -267.721347    3             
iter:  12  16:57:32  -2.84  -1.98  -266.457358    3             
iter:  13  16:58:37  -3.25  -2.29  -266.286670    3             
iter:  14  16:59:42  -2.43  -2.43  -266.575985    3             
iter:  15  17:00:46  -3.74  -2.31  -266.342388    3             
iter:  16  17:01:51  -3.52  -2.44  -266.226144    3             
iter:  17  17:02:56  -3.68  -2.65  -266.196736    3             
iter:  18  17:04:01  -3.43  -2.83  -266.209510    4             
iter:  19  17:05:06  -4.24  -2.83  -266.175847    3             
iter:  20  17:06:11  -4.30  -3.23  -266.172474    2             
iter:  21  17:07:15  -4.99  -3.36  -266.172207    3             
iter:  22  17:08:20  -5.66  -3.54  -266.172005    3             
iter:  23  17:09:25  -5.82  -3.58  -266.171690    3             
iter:  24  17:10:30  -5.69  -3.76  -266.171742    2             
iter:  25  17:11:34  -5.98  -3.90  -266.171832    2             
iter:  26  17:12:39  -6.27  -4.18  -266.171533    2             
iter:  27  17:13:44  -6.90  -4.30  -266.171495    2             
iter:  28  17:14:49  -6.91  -4.37  -266.171502    2             
iter:  29  17:15:54  -7.10  -4.57  -266.171488    2             
iter:  30  17:16:58  -7.56  -4.77  -266.171473    2             

Converged after 30 iterations.

Dipole moment: (28.622551, 25.398614, -1.103541) |e|*Ang

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

Kinetic:       -612.884052
Potential:     +459.716732
External:        +0.000000
XC:            -123.651188
Entropy (-ST):   -0.543203
Local:          +10.918636
--------------------------
Free energy:   -266.443074
Extrapolated:  -266.171473

Fermi level: -3.23461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51328    0.23549
  0   295     -3.40175    0.21044
  0   296     -3.34643    0.18841
  0   297     -3.25228    0.13601

  1   294     -3.64889    0.24609
  1   295     -3.52252    0.23670
  1   296     -3.46163    0.22659
  1   297     -3.35358    0.19167



Forces in eV/Ang:
  0 Cu    0.01313   -0.00270    0.03946
  1 Cu    0.00451   -0.00844    0.04245
  2 Cu   -0.01259   -0.00129    0.03564
  3 Cu   -0.00247    0.00382    0.04773
  4 Cu    0.02835    0.00600   -0.04777
  5 Cu    0.00403   -0.02484    0.00070
  6 Cu   -0.01432    0.03069    0.08127
  7 Cu   -0.00259   -0.00601   -0.01736
  8 Cu   -0.00013    0.00459    0.00408
  9 Cu   -0.00188    0.00435   -0.00944
 10 Cu   -0.00380    0.00845    0.01180
 11 Cu   -0.01510    0.00950    0.02599
 12 Cu    0.03892    0.00333   -0.02207
 13 Cu    0.01460   -0.01995   -0.02419
 14 Cu   -0.07284    0.04100    0.10826
 15 Cu   -0.00250   -0.01326   -0.00707
 16 Cu    0.00248   -0.00383    0.02556
 17 Cu    0.00626    0.01283    0.03330
 18 Cu    0.00171   -0.00348    0.05293
 19 Cu   -0.00242    0.01168    0.04535
 20 Cu   -0.00065   -0.00338   -0.01225
 21 Cu    0.01149   -0.02318   -0.01651
 22 Cu   -0.02839   -0.00747   -0.05306
 23 Cu   -0.00098   -0.00056   -0.00760
 24 Cu    0.00160   -0.00525    0.00921
 25 Cu   -0.01887   -0.00106    0.00261
 26 Cu   -0.00533    0.00593   -0.00433
 27 Cu    0.00720   -0.00346   -0.00896
 28 Cu   -0.00016   -0.00237   -0.00572
 29 Cu    0.00748    0.00941   -0.00284
 30 Cu    0.00116    0.00617    0.05704
 31 Cu   -0.00113   -0.00649    0.04211
 32 Cu    0.00282    0.00144   -0.02779
 33 Cu   -0.00875    0.00311   -0.06213
 34 Cu    0.00553   -0.00243   -0.00254
 35 Cu    0.01705    0.00630    0.01002
 36 Cu    0.30644    0.10866    0.25051
 37 Cu   -0.00733   -0.01211   -0.01252
 38 Cu   -0.00325   -0.00491    0.05682
 39 Cu   -0.00220    0.00877    0.05127
 40 Cu    0.00131    0.02423   -0.07872
 41 Cu    0.00078    0.00038   -0.04264
 42 Cu    0.01586   -0.00546   -0.03073
 43 Cu    0.02008   -0.00894    0.04468
 44 Cu    0.00569   -0.01813    0.01844
 45 Cu    0.00449    0.00995   -0.01111
 46 Cu    0.04879   -0.30625    0.23917
 47 Cu    0.00293   -0.01246   -0.00749
 48 H    -0.00290    0.01733    0.00547
 49 H    -0.08636   -0.00416   -0.16573
 50 H    -0.13938   -0.00575    0.01494
 51 H     0.15513   -0.11943    0.07917
 52 H    -0.35334    0.20983   -0.70696
 53 H    -0.00095    0.00032    0.01421
 54 H     0.01304   -0.00892    0.06002
 55 H     0.12356    0.20644    0.06006
 56 H    -0.74031    1.33389   -0.81004
 57 H     0.01740   -0.03981   -0.00168
 58 H    -0.04686   -0.00073    0.01032
 59 H     0.03334   -0.00779    0.00947
 60 H     0.00518   -0.00194    0.02203
 61 H    -0.01722   -0.03738    0.02607
 62 H     0.00004   -0.00053    0.04111
 63 H    -0.07188   -0.13865   -0.03303
 64 H    -0.00083   -0.00602    0.02291
 65 O     0.13507   -0.00445    0.16973
 66 O     0.70605   -1.23890    0.70322
 67 O     0.00584   -0.04383   -0.05652
 68 O    -0.01965   -0.09689    0.05227
 69 O     0.01718    0.07418   -0.03347
 70 O    -0.04036   -0.12589   -0.03829
 71 O    -0.09639    0.03535   -0.02597
 72 O     0.06339    0.09373   -0.01342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165397    1.483426   14.186068    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454738    3.703544   14.193805    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736756    1.481829   14.190828    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003618    3.711700   14.223977    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309462    4.443069   16.290025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020991    2.213902   16.296677    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740902    4.441263   16.384701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450649    2.198317   16.277120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736919    5.925057   14.200262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020370    8.154039   14.193570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303528    5.926857   14.197265    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588234    8.158202   14.190426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578105    6.683093   16.275486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305438    8.909377   16.290068    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032569    6.681677   16.286111    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303046    1.480215   14.189555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601576    3.712093   14.204597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163734    4.448259   16.307744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593108    2.220016   16.277410    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161345    5.932915   14.179041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449761    8.140883   14.202254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735184    8.892419   16.271534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446083    6.673784   16.323646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161519    8.895400   16.266871    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271621    1.225030   20.029341    ( 0.0000,  0.0000,  0.0000)
  49 H      7.014864    2.085340   19.113547    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876525    2.064705   20.980601    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913975    4.247665   19.982813    ( 0.0000,  0.0000,  0.0000)
  52 H      2.637376    5.058838   17.482184    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625968    3.566939   20.078271    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980385    4.669441   19.023340    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507359    1.275338   20.865894    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277363    3.370773   20.348544    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456452    5.904764   20.786575    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753759    6.652553   20.962470    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801897    8.734431   20.040097    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010933    8.885726   19.037788    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618164    7.844998   20.428473    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981897    8.477241   18.954049    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690615    5.618588   20.452186    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616355    7.215622   20.550656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447602    2.103908   20.000561    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901337    4.198877   19.795688    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097786    8.701923   19.909846    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906021    2.131163   21.209335    ( 0.0000,  0.0000,  0.0000)
  69 O      0.057988    6.779655   21.066802    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822072    8.753397   19.997608    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111213    4.453371   19.978623    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157148    6.429518   20.834157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:14  -3.79   +inf  -266.246228    4             
iter:   2  17:22:19  -4.19  -2.99  -266.235562    3             
iter:   3  17:23:23  -4.57  -3.09  -266.225738    3             
iter:   4  17:24:28  -4.77  -3.27  -266.218280    3             
iter:   5  17:25:33  -4.88  -3.64  -266.217234    3             
iter:   6  17:26:38  -5.74  -3.64  -266.216568    3             
iter:   7  17:27:42  -5.10  -3.85  -266.216689    3             
iter:   8  17:28:47  -5.78  -3.91  -266.216148    3             
iter:   9  17:29:52  -6.84  -4.27  -266.216098    2             
iter:  10  17:30:57  -6.72  -4.42  -266.216032    2             
iter:  11  17:32:01  -6.57  -4.51  -266.216041    2             
iter:  12  17:33:06  -6.63  -4.32  -266.216038    2             
iter:  13  17:34:11  -7.12  -4.74  -266.216052    2             
iter:  14  17:35:16  -7.70  -4.93  -266.216062    2             

Converged after 14 iterations.

Dipole moment: (28.593412, 25.405121, -1.122028) |e|*Ang

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

Kinetic:       -612.230469
Potential:     +459.244706
External:        +0.000000
XC:            -123.879023
Entropy (-ST):   -0.543074
Local:          +10.920261
--------------------------
Free energy:   -266.487599
Extrapolated:  -266.216062

Fermi level: -3.24861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52717    0.23547
  0   295     -3.41549    0.21035
  0   296     -3.36092    0.18864
  0   297     -3.26611    0.13591

  1   294     -3.66325    0.24611
  1   295     -3.53646    0.23669
  1   296     -3.47611    0.22670
  1   297     -3.36767    0.19172



Forces in eV/Ang:
  0 Cu    0.01323   -0.00278    0.04067
  1 Cu    0.00453   -0.00865    0.04358
  2 Cu   -0.01293   -0.00128    0.03700
  3 Cu   -0.00265    0.00357    0.04890
  4 Cu    0.02877    0.00545   -0.04550
  5 Cu    0.00411   -0.02493    0.00305
  6 Cu   -0.01445    0.03026    0.08325
  7 Cu   -0.00214   -0.00622   -0.01470
  8 Cu   -0.00039    0.00345    0.00363
  9 Cu   -0.00163    0.00558   -0.00560
 10 Cu   -0.00312    0.00759    0.01048
 11 Cu   -0.01617    0.00944    0.02604
 12 Cu    0.03973    0.00325   -0.01981
 13 Cu    0.01074   -0.01647   -0.02158
 14 Cu   -0.05140    0.02783    0.08860
 15 Cu   -0.00107   -0.01087   -0.00572
 16 Cu    0.00248   -0.00346    0.02692
 17 Cu    0.00619    0.01296    0.03439
 18 Cu    0.00195   -0.00338    0.05420
 19 Cu   -0.00232    0.01179    0.04658
 20 Cu   -0.00099   -0.00284   -0.01006
 21 Cu    0.01167   -0.02302   -0.01480
 22 Cu   -0.02835   -0.00697   -0.05037
 23 Cu   -0.00220   -0.00101   -0.00426
 24 Cu    0.00169   -0.00411    0.00824
 25 Cu   -0.01810   -0.00026    0.00099
 26 Cu   -0.00539    0.00606   -0.00434
 27 Cu    0.01120   -0.00451   -0.00840
 28 Cu    0.00040   -0.00278   -0.00742
 29 Cu    0.00548    0.00793   -0.00370
 30 Cu    0.00138    0.00613    0.05804
 31 Cu   -0.00099   -0.00694    0.04302
 32 Cu    0.00231    0.00133   -0.02561
 33 Cu   -0.00903    0.00238   -0.06043
 34 Cu    0.00516   -0.00291   -0.00333
 35 Cu    0.02005    0.00738    0.01373
 36 Cu    0.28658    0.09612    0.23818
 37 Cu   -0.00273   -0.00810   -0.01171
 38 Cu   -0.00351   -0.00484    0.05794
 39 Cu   -0.00222    0.00900    0.05237
 40 Cu    0.00106    0.02422   -0.07581
 41 Cu    0.00138    0.00096   -0.04079
 42 Cu    0.01566   -0.00509   -0.02905
 43 Cu    0.02076   -0.00929    0.04698
 44 Cu    0.00562   -0.02045    0.02242
 45 Cu    0.00177    0.00530   -0.00959
 46 Cu    0.04864   -0.28155    0.22774
 47 Cu    0.00561   -0.01727   -0.00799
 48 H     0.01341   -0.00408    0.01149
 49 H    -0.01220   -0.00035   -0.00539
 50 H    -0.12434   -0.01722    0.02443
 51 H     0.33814   -0.15266    0.05907
 52 H    -0.36292    0.21518   -0.69157
 53 H    -0.00696   -0.01491    0.01643
 54 H     0.00258   -0.00009    0.01858
 55 H     0.09910    0.13116    0.04594
 56 H    -0.54057    0.86129   -0.48574
 57 H     0.00331   -0.00557    0.01013
 58 H    -0.02681    0.00637    0.01303
 59 H     0.01621   -0.00863    0.00749
 60 H     0.00373    0.00001    0.01450
 61 H    -0.01692   -0.03506    0.02191
 62 H    -0.00523   -0.01160    0.00433
 63 H    -0.00884   -0.06158    0.01521
 64 H    -0.01383    0.02165    0.01737
 65 O     0.05309    0.02205   -0.00534
 66 O     0.24751   -0.61723    0.32538
 67 O     0.00834   -0.03747   -0.01482
 68 O     0.02396   -0.07081    0.12072
 69 O     0.00905    0.02902   -0.03894
 70 O    -0.02378   -0.12902   -0.03203
 71 O    -0.04711    0.03600    0.01688
 72 O     0.01098   -0.02585   -0.05290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165397    1.483483   14.186267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454663    3.703636   14.193695    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736686    1.481985   14.191169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003458    3.711810   14.224334    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310245    4.443091   16.289845    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021264    2.213565   16.296478    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739565    4.441982   16.386034    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450626    2.198249   16.277309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736865    5.925088   14.200163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020423    8.153962   14.193840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303169    5.926856   14.197400    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588125    8.158310   14.190447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578444    6.682893   16.275597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305452    8.909247   16.290166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032581    6.681752   16.286234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303164    1.480146   14.189614    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601849    3.712160   14.204797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169731    4.450256   16.312594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592996    2.219796   16.277442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161801    5.932712   14.180162    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449886    8.140618   14.202639    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735247    8.892613   16.271586    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447101    6.667838   16.328246    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161647    8.895113   16.266976    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270813    1.225714   20.029582    ( 0.0000,  0.0000,  0.0000)
  49 H      7.014668    2.085998   19.110623    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874025    2.064889   20.978217    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918419    4.245156   19.984490    ( 0.0000,  0.0000,  0.0000)
  52 H      2.642018    5.055691   17.480783    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625599    3.567061   20.078293    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980771    4.669054   19.023396    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508939    1.278825   20.864734    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266127    3.389301   20.338103    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457076    5.904649   20.785862    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753947    6.653283   20.962683    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802326    8.736187   20.040153    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010851    8.887013   19.037645    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618631    7.845592   20.428631    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982231    8.478957   18.954464    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689697    5.618241   20.452522    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616389    7.217304   20.550730    ( 0.0000,  0.0000,  0.0000)
  65 O      7.448103    2.104456   20.001577    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910098    4.180984   19.807164    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098118    8.702623   19.909323    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906247    2.129493   21.209698    ( 0.0000,  0.0000,  0.0000)
  69 O      0.059093    6.780881   21.065967    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821427    8.752961   19.996595    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109904    4.454072   19.978034    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157835    6.431655   20.833555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:20  -3.35   +inf  -266.336621    4             
iter:   2  17:40:24  -3.59  -2.71  -266.305743    4             
iter:   3  17:41:29  -3.86  -2.81  -266.275063    3             
iter:   4  17:42:34  -4.57  -2.94  -266.243861    3             
iter:   5  17:43:38  -4.33  -3.50  -266.240187    3             
iter:   6  17:44:43  -4.95  -3.38  -266.238221    3             
iter:   7  17:45:48  -5.10  -3.63  -266.237032    3             
iter:   8  17:46:53  -5.46  -3.78  -266.236910    3             
iter:   9  17:47:57  -6.69  -3.88  -266.236747    2             
iter:  10  17:49:02  -6.48  -4.05  -266.236610    2             
iter:  11  17:50:07  -5.94  -4.16  -266.236624    2             
iter:  12  17:51:11  -6.52  -4.07  -266.236538    2             
iter:  13  17:52:16  -7.99  -4.38  -266.236536    2             

Converged after 13 iterations.

Dipole moment: (28.532874, 25.420268, -1.142843) |e|*Ang

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

Kinetic:       -610.011358
Potential:     +457.487247
External:        +0.000000
XC:            -124.381664
Entropy (-ST):   -0.543109
Local:          +10.940794
--------------------------
Free energy:   -266.508090
Extrapolated:  -266.236536

Fermi level: -3.26650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54520    0.23549
  0   295     -3.43298    0.21022
  0   296     -3.37981    0.18910
  0   297     -3.28377    0.13576

  1   294     -3.68173    0.24613
  1   295     -3.55421    0.23668
  1   296     -3.49488    0.22688
  1   297     -3.38554    0.19170



Forces in eV/Ang:
  0 Cu    0.01309   -0.00263    0.03554
  1 Cu    0.00400   -0.00837    0.03855
  2 Cu   -0.01280   -0.00106    0.03190
  3 Cu   -0.00250    0.00373    0.04405
  4 Cu    0.02914    0.00565   -0.04827
  5 Cu    0.00459   -0.02476    0.00123
  6 Cu   -0.01493    0.03125    0.08154
  7 Cu   -0.00275   -0.00566   -0.01718
  8 Cu    0.00025    0.00263    0.00007
  9 Cu   -0.00236    0.00554   -0.00638
 10 Cu   -0.00288    0.00651    0.00536
 11 Cu   -0.01609    0.01028    0.02398
 12 Cu    0.04372    0.00279   -0.02654
 13 Cu    0.00754   -0.01194   -0.02753
 14 Cu   -0.00811    0.00388    0.04721
 15 Cu    0.00066   -0.01068   -0.01314
 16 Cu    0.00208   -0.00341    0.02238
 17 Cu    0.00638    0.01266    0.02913
 18 Cu    0.00194   -0.00354    0.04942
 19 Cu   -0.00270    0.01138    0.04150
 20 Cu   -0.00163   -0.00322   -0.01281
 21 Cu    0.01137   -0.02372   -0.01782
 22 Cu   -0.02749   -0.00680   -0.05112
 23 Cu   -0.00269   -0.00040   -0.00503
 24 Cu    0.00097   -0.00355    0.00444
 25 Cu   -0.01565   -0.00037   -0.00306
 26 Cu   -0.00464    0.00429   -0.00672
 27 Cu    0.01268   -0.00620   -0.01787
 28 Cu    0.00038   -0.00297   -0.01702
 29 Cu    0.00685    0.00599   -0.01228
 30 Cu    0.00140    0.00625    0.05285
 31 Cu   -0.00061   -0.00703    0.03777
 32 Cu    0.00247    0.00197   -0.02929
 33 Cu   -0.00890    0.00253   -0.06392
 34 Cu    0.00440   -0.00142   -0.00722
 35 Cu    0.02481    0.01121    0.01952
 36 Cu    0.24579    0.07266    0.20879
 37 Cu    0.00311   -0.00047   -0.01865
 38 Cu   -0.00314   -0.00490    0.05319
 39 Cu   -0.00201    0.00871    0.04732
 40 Cu    0.00167    0.02286   -0.07700
 41 Cu    0.00143    0.00104   -0.04401
 42 Cu    0.01518   -0.00505   -0.03188
 43 Cu    0.01918   -0.00968    0.04475
 44 Cu    0.00550   -0.02566    0.02753
 45 Cu   -0.00230   -0.00222   -0.01813
 46 Cu    0.04894   -0.23657    0.20117
 47 Cu    0.01069   -0.02446   -0.01852
 48 H     0.02769   -0.02120    0.01635
 49 H     0.05819    0.00289    0.14891
 50 H    -0.07128   -0.03268    0.03197
 51 H     0.47231   -0.19108    0.05153
 52 H    -0.38217    0.22625   -0.65646
 53 H    -0.01175   -0.02518    0.01779
 54 H    -0.00993    0.01003   -0.02551
 55 H     0.05694    0.01157    0.02294
 56 H    -0.11921   -0.10902    0.17511
 57 H    -0.01079    0.02963    0.02110
 58 H     0.00390    0.01498    0.01549
 59 H    -0.01151   -0.01112    0.00400
 60 H     0.00246    0.00271   -0.00105
 61 H    -0.01627   -0.03267    0.01547
 62 H    -0.01161   -0.02472   -0.03778
 63 H     0.06114    0.02106    0.06595
 64 H    -0.02307    0.04047    0.01292
 65 O    -0.01692    0.04434   -0.17506
 66 O    -0.39841    0.54201   -0.43306
 67 O     0.00895   -0.02721    0.03323
 68 O     0.06408   -0.02861    0.22437
 69 O    -0.00976   -0.01913   -0.04346
 70 O     0.00281   -0.12659   -0.01795
 71 O     0.01085    0.02973    0.06220
 72 O    -0.05111   -0.14240   -0.09810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165406    1.483558   14.186514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454548    3.703790   14.193534    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736583    1.482210   14.191612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003178    3.712008   14.224892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311530    4.443127   16.289451    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021628    2.213109   16.296059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738067    4.442774   16.387713    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450617    2.198141   16.277469    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736771    5.925130   14.200019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.153852   14.194193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302641    5.926854   14.197537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587963    8.158460   14.190431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578999    6.682567   16.275609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305476    8.909049   16.290147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032618    6.681846   16.286284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303334    1.480059   14.189637    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602366    3.712327   14.205209    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178338    4.452946   16.319630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592924    2.219579   16.277360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162493    5.932389   14.181872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450077    8.140106   14.203326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735275    8.892785   16.271522    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448685    6.659408   16.334945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161921    8.894545   16.266958    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269973    1.226351   20.030047    ( 0.0000,  0.0000,  0.0000)
  49 H      7.015605    2.086988   19.109193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870848    2.064848   20.975068    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928302    4.240486   19.986877    ( 0.0000,  0.0000,  0.0000)
  52 H      2.647438    5.051918   17.477243    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624967    3.566989   20.078402    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981119    4.668676   19.022782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510826    1.282294   20.862883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254987    3.403317   20.331952    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457725    5.905079   20.785081    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754619    6.654476   20.963068    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802547    8.738608   20.040199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010717    8.888874   19.037259    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619247    7.846360   20.428823    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982580    8.481124   18.954360    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689560    5.618967   20.453914    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616219    7.220114   20.550806    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447686    2.105701   20.000013    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912792    4.171669   19.812787    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098624    8.703659   19.909349    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907333    2.127632   21.212169    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060399    6.781874   21.064586    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820862    8.752015   19.995272    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108863    4.455100   19.978029    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157800    6.432574   20.831782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:51  -3.30   +inf  -266.423434    4             
iter:   2  17:59:55  -3.17  -2.53  -266.384025    4             
iter:   3  18:01:00  -3.69  -2.64  -266.251164    3             
iter:   4  18:02:05  -4.89  -3.00  -266.229670    3             
iter:   5  18:03:10  -4.46  -3.47  -266.226002    3             
iter:   6  18:04:14  -5.01  -3.45  -266.224322    2             
iter:   7  18:05:19  -5.27  -3.80  -266.224098    3             
iter:   8  18:06:24  -5.57  -3.91  -266.223914    3             
iter:   9  18:07:28  -6.43  -3.88  -266.223738    2             
iter:  10  18:08:33  -6.24  -4.04  -266.223562    2             
iter:  11  18:09:38  -6.53  -4.33  -266.223529    2             
iter:  12  18:10:42  -6.44  -4.38  -266.223577    2             
iter:  13  18:11:47  -7.00  -4.53  -266.223545    2             
iter:  14  18:12:52  -6.77  -4.48  -266.223568    2             
iter:  15  18:13:56  -7.29  -4.68  -266.223541    2             
iter:  16  18:15:01  -7.74  -4.96  -266.223531    2             

Converged after 16 iterations.

Dipole moment: (28.452329, 25.437882, -1.158173) |e|*Ang

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

Kinetic:       -608.926157
Potential:     +456.821890
External:        +0.000000
XC:            -124.768290
Entropy (-ST):   -0.543014
Local:          +10.920533
--------------------------
Free energy:   -266.495038
Extrapolated:  -266.223531

Fermi level: -3.27742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55603    0.23548
  0   295     -3.44322    0.20999
  0   296     -3.39167    0.18954
  0   297     -3.29418    0.13545

  1   294     -3.69356    0.24616
  1   295     -3.56496    0.23665
  1   296     -3.50656    0.22704
  1   297     -3.39661    0.19177



Forces in eV/Ang:
  0 Cu    0.01329   -0.00250    0.03831
  1 Cu    0.00406   -0.00848    0.04120
  2 Cu   -0.01317   -0.00098    0.03473
  3 Cu   -0.00251    0.00358    0.04676
  4 Cu    0.02953    0.00521   -0.04498
  5 Cu    0.00469   -0.02563    0.00556
  6 Cu   -0.01478    0.03218    0.08549
  7 Cu   -0.00323   -0.00568   -0.01405
  8 Cu    0.00144    0.00039    0.00388
  9 Cu   -0.00417    0.00301   -0.00313
 10 Cu   -0.00337    0.00368    0.00633
 11 Cu   -0.01198    0.00975    0.02776
 12 Cu    0.05121    0.00239   -0.01772
 13 Cu    0.00956   -0.00745   -0.02004
 14 Cu    0.06239   -0.03081    0.00817
 15 Cu   -0.00103   -0.01603   -0.00832
 16 Cu    0.00196   -0.00329    0.02513
 17 Cu    0.00628    0.01282    0.03201
 18 Cu    0.00208   -0.00357    0.05236
 19 Cu   -0.00253    0.01142    0.04416
 20 Cu   -0.00141   -0.00353   -0.01044
 21 Cu    0.01185   -0.02403   -0.01533
 22 Cu   -0.02584   -0.00572   -0.04432
 23 Cu   -0.00200    0.00173   -0.00133
 24 Cu   -0.00079   -0.00247    0.00595
 25 Cu   -0.00996   -0.00136   -0.00032
 26 Cu   -0.00147    0.00086   -0.00276
 27 Cu    0.01293   -0.00690   -0.00811
 28 Cu    0.00298   -0.00422   -0.00727
 29 Cu    0.01220    0.00526   -0.00304
 30 Cu    0.00157    0.00634    0.05548
 31 Cu   -0.00069   -0.00727    0.04012
 32 Cu    0.00290    0.00188   -0.02724
 33 Cu   -0.00943    0.00262   -0.06066
 34 Cu    0.00396    0.00199   -0.00295
 35 Cu    0.02853    0.01544    0.03396
 36 Cu    0.17874    0.03897    0.18325
 37 Cu    0.00950    0.00779   -0.01034
 38 Cu   -0.00320   -0.00480    0.05641
 39 Cu   -0.00207    0.00886    0.05049
 40 Cu    0.00208    0.02097   -0.07022
 41 Cu    0.00080    0.00155   -0.04063
 42 Cu    0.01317   -0.00393   -0.02772
 43 Cu    0.01370   -0.00812    0.04486
 44 Cu    0.00410   -0.02998    0.03855
 45 Cu   -0.00796   -0.01446   -0.00917
 46 Cu    0.04811   -0.16486    0.18062
 47 Cu    0.01545   -0.03325   -0.00931
 48 H     0.02145   -0.00776    0.01132
 49 H     0.04559    0.00040    0.12554
 50 H     0.03343   -0.03548    0.02485
 51 H     0.19968   -0.15921    0.08608
 52 H    -0.41173    0.24354   -0.59881
 53 H    -0.00424   -0.00440    0.01368
 54 H    -0.01178    0.00958   -0.01801
 55 H     0.00992   -0.08882    0.00473
 56 H     0.26255   -0.90369    0.70996
 57 H    -0.01137    0.02945    0.01810
 58 H     0.02680    0.01638    0.01395
 59 H    -0.03421   -0.01737   -0.00127
 60 H     0.00108    0.00206   -0.01707
 61 H    -0.01633   -0.03432    0.00885
 62 H    -0.01309   -0.02908   -0.03858
 63 H     0.06508    0.02700    0.06387
 64 H    -0.01024    0.00297    0.01696
 65 O     0.00990    0.03062   -0.14724
 66 O    -0.55010    1.34373   -1.04097
 67 O     0.00290   -0.02005    0.03281
 68 O     0.02403    0.03120    0.28443
 69 O    -0.03547   -0.02125   -0.03288
 70 O     0.03241   -0.11627   -0.00364
 71 O     0.02004    0.00716    0.05164
 72 O    -0.05825   -0.10462   -0.09308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165410    1.483556   14.186538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454535    3.703798   14.193531    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736574    1.482220   14.191643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003161    3.712026   14.224949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311663    4.443129   16.289428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021658    2.213088   16.296030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738156    4.442732   16.387747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450615    2.198121   16.277481    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736764    5.925137   14.200019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.153846   14.194219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302614    5.926851   14.197547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587958    8.158462   14.190434    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579050    6.682537   16.275618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305485    8.909029   16.290151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032635    6.681849   16.286298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303345    1.480063   14.189643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602427    3.712357   14.205290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178783    4.453027   16.320074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592945    2.219595   16.277359    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162535    5.932364   14.182012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450090    8.140044   14.203419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735255    8.892754   16.271522    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448814    6.659004   16.335381    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161963    8.894464   16.266960    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269933    1.226391   20.030084    ( 0.0000,  0.0000,  0.0000)
  49 H      7.015792    2.087062   19.109359    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870917    2.064804   20.974847    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928781    4.240086   19.987147    ( 0.0000,  0.0000,  0.0000)
  52 H      2.647695    5.051724   17.476960    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624926    3.567006   20.078409    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981117    4.668668   19.022671    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510805    1.282125   20.862677    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255692    3.400899   20.333868    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457743    5.905183   20.785044    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754775    6.654587   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802460    8.738763   20.040184    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010700    8.889014   19.037168    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619287    7.846403   20.428817    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982587    8.481240   18.954267    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689702    5.619184   20.454122    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616211    7.220280   20.550816    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447584    2.105813   19.999602    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911449    4.174893   19.810417    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098648    8.703760   19.909443    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907402    2.127716   21.212721    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060399    6.781851   21.064487    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820936    8.751945   19.995225    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108904    4.455125   19.978103    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157656    6.432482   20.831553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:29  -5.01   +inf  -266.236099    3             
iter:   2  18:21:33  -5.63  -3.69  -266.235511    3             
iter:   3  18:22:38  -6.12  -3.80  -266.235041    3             
iter:   4  18:23:43  -5.69  -4.01  -266.234608    3             
iter:   5  18:24:48  -6.33  -4.14  -266.234556    2             
iter:   6  18:25:52  -6.28  -4.36  -266.234478    3             
iter:   7  18:26:57  -6.78  -4.59  -266.234460    2             
iter:   8  18:28:02  -7.26  -4.55  -266.234449    2             
iter:   9  18:29:07  -6.88  -4.70  -266.234469    2             
iter:  10  18:30:11  -7.89  -4.96  -266.234456    2             

Converged after 10 iterations.

Dipole moment: (28.450859, 25.437303, -1.154680) |e|*Ang

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

Kinetic:       -609.142237
Potential:     +456.978123
External:        +0.000000
XC:            -124.707483
Entropy (-ST):   -0.543004
Local:          +10.908642
--------------------------
Free energy:   -266.505958
Extrapolated:  -266.234456

Fermi level: -3.27479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55334    0.23547
  0   295     -3.44063    0.21001
  0   296     -3.38905    0.18954
  0   297     -3.29158    0.13547

  1   294     -3.69088    0.24616
  1   295     -3.56228    0.23665
  1   296     -3.50391    0.22704
  1   297     -3.39398    0.19177



Forces in eV/Ang:
  0 Cu    0.01328   -0.00253    0.03850
  1 Cu    0.00417   -0.00851    0.04146
  2 Cu   -0.01322   -0.00099    0.03496
  3 Cu   -0.00262    0.00351    0.04687
  4 Cu    0.02971    0.00500   -0.04521
  5 Cu    0.00462   -0.02582    0.00548
  6 Cu   -0.01467    0.03197    0.08540
  7 Cu   -0.00303   -0.00572   -0.01412
  8 Cu    0.00121    0.00013    0.00319
  9 Cu   -0.00426    0.00268   -0.00345
 10 Cu   -0.00323    0.00341    0.00550
 11 Cu   -0.01184    0.00949    0.02708
 12 Cu    0.05155    0.00231   -0.01911
 13 Cu    0.00946   -0.00753   -0.02152
 14 Cu    0.06479   -0.03236    0.00675
 15 Cu   -0.00119   -0.01722   -0.01025
 16 Cu    0.00206   -0.00328    0.02522
 17 Cu    0.00623    0.01285    0.03219
 18 Cu    0.00208   -0.00354    0.05232
 19 Cu   -0.00241    0.01146    0.04427
 20 Cu   -0.00129   -0.00325   -0.01062
 21 Cu    0.01200   -0.02406   -0.01577
 22 Cu   -0.02579   -0.00562   -0.04424
 23 Cu   -0.00213    0.00208   -0.00172
 24 Cu   -0.00089   -0.00212    0.00491
 25 Cu   -0.00948   -0.00107   -0.00098
 26 Cu   -0.00118    0.00091   -0.00366
 27 Cu    0.01298   -0.00646   -0.00932
 28 Cu    0.00326   -0.00430   -0.00859
 29 Cu    0.01287    0.00600   -0.00469
 30 Cu    0.00163    0.00627    0.05586
 31 Cu   -0.00069   -0.00728    0.04033
 32 Cu    0.00277    0.00178   -0.02740
 33 Cu   -0.00970    0.00246   -0.06078
 34 Cu    0.00412    0.00171   -0.00406
 35 Cu    0.02888    0.01532    0.03346
 36 Cu    0.17514    0.03761    0.17958
 37 Cu    0.01015    0.00762   -0.01279
 38 Cu   -0.00330   -0.00481    0.05644
 39 Cu   -0.00214    0.00891    0.05047
 40 Cu    0.00196    0.02111   -0.07002
 41 Cu    0.00079    0.00183   -0.04066
 42 Cu    0.01298   -0.00380   -0.02781
 43 Cu    0.01336   -0.00764    0.04365
 44 Cu    0.00387   -0.03016    0.03789
 45 Cu   -0.00806   -0.01498   -0.01077
 46 Cu    0.04749   -0.16078    0.17732
 47 Cu    0.01537   -0.03345   -0.01066
 48 H     0.01967   -0.00539    0.01009
 49 H     0.03409    0.00003    0.09979
 50 H     0.03084   -0.03080    0.02398
 51 H     0.13582   -0.14307    0.08961
 52 H    -0.41301    0.24422   -0.59536
 53 H    -0.00308   -0.00014    0.01306
 54 H    -0.00954    0.00783   -0.00982
 55 H     0.01266   -0.07471    0.00899
 56 H     0.17848   -0.68421    0.55783
 57 H    -0.00943    0.02426    0.01596
 58 H     0.02165    0.01502    0.01295
 59 H    -0.03011   -0.01776   -0.00128
 60 H     0.00093    0.00142   -0.01541
 61 H    -0.01649   -0.03495    0.00913
 62 H    -0.01213   -0.02728   -0.03149
 63 H     0.05165    0.01265    0.05356
 64 H    -0.00940   -0.00249    0.01687
 65 O     0.02093    0.02626   -0.11704
 66 O    -0.38870    1.07593   -0.86329
 67 O     0.00193   -0.02057    0.02550
 68 O     0.01732    0.02309    0.26576
 69 O    -0.03261   -0.01307   -0.03034
 70 O     0.02881   -0.11618   -0.00360
 71 O     0.00632    0.00630    0.04517
 72 O    -0.04202   -0.08024   -0.07991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165419    1.483554   14.186585    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454509    3.703814   14.193525    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736557    1.482240   14.191703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003126    3.712064   14.225063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311933    4.443133   16.289377    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021717    2.213046   16.295966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738345    4.442643   16.387813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450610    2.198075   16.277498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736750    5.925151   14.200017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.153835   14.194268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302561    5.926846   14.197567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587949    8.158466   14.190438    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579153    6.682476   16.275632    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305504    8.908989   16.290154    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032672    6.681856   16.286319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303368    1.480070   14.189651    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602551    3.712418   14.205451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179669    4.453186   16.320960    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592988    2.219626   16.277348    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162620    5.932317   14.182290    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450114    8.139916   14.203604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735216    8.892692   16.271518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449072    6.658201   16.336249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162048    8.894299   16.266959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269850    1.226476   20.030154    ( 0.0000,  0.0000,  0.0000)
  49 H      7.016133    2.087207   19.109629    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871049    2.064724   20.974409    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929572    4.239321   19.987701    ( 0.0000,  0.0000,  0.0000)
  52 H      2.648171    5.051360   17.476359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624847    3.567051   20.078422    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981118    4.668648   19.022472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510771    1.281823   20.862281    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256878    3.396636   20.337303    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457784    5.905376   20.784967    ( 0.0000,  0.0000,  0.0000)
  58 H      6.755073    6.654804   20.963168    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802296    8.739069   20.040155    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010666    8.889291   19.036990    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619363    7.846483   20.428807    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982602    8.481473   18.954100    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689953    5.619578   20.454512    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616197    7.220596   20.550839    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447413    2.106028   19.998857    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909185    4.180659   19.806122    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098695    8.703957   19.909614    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907522    2.127862   21.213789    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060404    6.781826   21.064295    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821076    8.751798   19.995132    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108951    4.455172   19.978235    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157412    6.432357   20.831128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:03  -4.56   +inf  -266.251400    3             
iter:   2  18:33:08  -5.66  -3.64  -266.250409    3             
iter:   3  18:34:12  -5.62  -3.74  -266.250122    3             
iter:   4  18:35:17  -5.24  -3.68  -266.248728    3             
iter:   5  18:36:22  -5.96  -3.90  -266.248534    3             
iter:   6  18:37:26  -5.79  -4.15  -266.248366    3             
iter:   7  18:38:31  -6.36  -4.32  -266.248301    3             
iter:   8  18:39:35  -7.03  -4.33  -266.248281    2             
iter:   9  18:40:40  -6.72  -4.48  -266.248302    2             
iter:  10  18:41:45  -7.51  -4.84  -266.248295    2             

Converged after 10 iterations.

Dipole moment: (28.447742, 25.437133, -1.148819) |e|*Ang

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

Kinetic:       -609.642843
Potential:     +457.350023
External:        +0.000000
XC:            -124.587701
Entropy (-ST):   -0.542984
Local:          +10.903719
--------------------------
Free energy:   -266.519787
Extrapolated:  -266.248295

Fermi level: -3.27020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54881    0.23548
  0   295     -3.43608    0.21002
  0   296     -3.38443    0.18953
  0   297     -3.28703    0.13550

  1   294     -3.68624    0.24616
  1   295     -3.55768    0.23665
  1   296     -3.49928    0.22703
  1   297     -3.38944    0.19179



Forces in eV/Ang:
  0 Cu    0.01334   -0.00250    0.03854
  1 Cu    0.00429   -0.00854    0.04148
  2 Cu   -0.01334   -0.00095    0.03500
  3 Cu   -0.00272    0.00350    0.04684
  4 Cu    0.02980    0.00493   -0.04518
  5 Cu    0.00455   -0.02596    0.00554
  6 Cu   -0.01455    0.03191    0.08540
  7 Cu   -0.00288   -0.00577   -0.01411
  8 Cu    0.00127   -0.00019    0.00356
  9 Cu   -0.00399    0.00274   -0.00170
 10 Cu   -0.00311    0.00318    0.00569
 11 Cu   -0.01159    0.00924    0.02703
 12 Cu    0.05193    0.00280   -0.01780
 13 Cu    0.00937   -0.00763   -0.02096
 14 Cu    0.06942   -0.03457    0.00624
 15 Cu   -0.00120   -0.01688   -0.00942
 16 Cu    0.00214   -0.00332    0.02511
 17 Cu    0.00618    0.01288    0.03215
 18 Cu    0.00212   -0.00357    0.05222
 19 Cu   -0.00232    0.01148    0.04426
 20 Cu   -0.00126   -0.00306   -0.01082
 21 Cu    0.01205   -0.02406   -0.01596
 22 Cu   -0.02568   -0.00549   -0.04402
 23 Cu   -0.00229    0.00193    0.00016
 24 Cu   -0.00085   -0.00195    0.00517
 25 Cu   -0.00902   -0.00078   -0.00034
 26 Cu   -0.00108    0.00068   -0.00311
 27 Cu    0.01363   -0.00664   -0.00738
 28 Cu    0.00357   -0.00462   -0.00761
 29 Cu    0.01271    0.00568   -0.00329
 30 Cu    0.00169    0.00631    0.05588
 31 Cu   -0.00072   -0.00729    0.04028
 32 Cu    0.00267    0.00172   -0.02758
 33 Cu   -0.00986    0.00231   -0.06081
 34 Cu    0.00404    0.00163   -0.00374
 35 Cu    0.02912    0.01536    0.03418
 36 Cu    0.17001    0.03552    0.17708
 37 Cu    0.01109    0.00767   -0.01219
 38 Cu   -0.00342   -0.00489    0.05628
 39 Cu   -0.00219    0.00894    0.05044
 40 Cu    0.00186    0.02109   -0.06963
 41 Cu    0.00085    0.00199   -0.04055
 42 Cu    0.01282   -0.00370   -0.02756
 43 Cu    0.01320   -0.00745    0.04415
 44 Cu    0.00372   -0.03035    0.03836
 45 Cu   -0.00808   -0.01623   -0.00937
 46 Cu    0.04720   -0.15518    0.17536
 47 Cu    0.01536   -0.03415   -0.00902
 48 H     0.01661   -0.00159    0.00739
 49 H     0.01440   -0.00125    0.05392
 50 H     0.02605   -0.02233    0.02330
 51 H     0.02772   -0.11102    0.09197
 52 H    -0.41604    0.24595   -0.58983
 53 H    -0.00144    0.00683    0.01183
 54 H    -0.00554    0.00502    0.00350
 55 H     0.01715   -0.05001    0.01756
 56 H     0.04612   -0.32243    0.30453
 57 H    -0.00614    0.01526    0.01216
 58 H     0.01179    0.01236    0.01104
 59 H    -0.02258   -0.01882   -0.00145
 60 H     0.00064   -0.00023   -0.01253
 61 H    -0.01663   -0.03580    0.00932
 62 H    -0.01041   -0.02415   -0.01893
 63 H     0.02705   -0.01154    0.03445
 64 H    -0.00850   -0.01181    0.01629
 65 O     0.03837    0.01946   -0.06505
 66 O    -0.12522    0.64790   -0.57985
 67 O     0.00080   -0.02213    0.01264
 68 O     0.00053    0.01575    0.23128
 69 O    -0.02603   -0.00118   -0.02530
 70 O     0.02285   -0.11482   -0.00487
 71 O    -0.00865    0.00354    0.03341
 72 O    -0.01667   -0.04040   -0.05805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165432    1.483548   14.186656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454470    3.703838   14.193520    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736530    1.482270   14.191793    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003073    3.712120   14.225239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312349    4.443142   16.289299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021808    2.212982   16.295866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738653    4.442495   16.387914    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450602    2.198004   16.277522    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736727    5.925172   14.200021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.153819   14.194342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302481    5.926841   14.197597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587936    8.158472   14.190444    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579313    6.682383   16.275655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305536    8.908926   16.290159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032729    6.681868   16.286354    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303404    1.480080   14.189662    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602744    3.712512   14.205701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181009    4.453421   16.322309    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593058    2.219675   16.277328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162750    5.932244   14.182716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450150    8.139719   14.203889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735154    8.892591   16.271512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449467    6.656991   16.337574    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162178    8.894044   16.266959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269716    1.226620   20.030252    ( 0.0000,  0.0000,  0.0000)
  49 H      7.016575    2.087422   19.109869    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871234    2.064634   20.973747    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930362    4.238266   19.988566    ( 0.0000,  0.0000,  0.0000)
  52 H      2.648826    5.050848   17.475381    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624734    3.567147   20.078439    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981133    4.668608   19.022222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510739    1.281454   20.861719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258152    3.391555   20.341554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457857    5.905637   20.784837    ( 0.0000,  0.0000,  0.0000)
  58 H      6.755488    6.655124   20.963262    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802072    8.739523   20.040110    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010613    8.889703   19.036730    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619476    7.846596   20.428794    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982630    8.481833   18.953891    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690244    5.620079   20.455035    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616177    7.221036   20.550874    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447231    2.106328   19.997921    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906766    4.187796   19.800656    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098759    8.704245   19.909824    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907646    2.128051   21.215309    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060431    6.781836   21.064020    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821268    8.751562   19.994986    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108955    4.455236   19.978396    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157138    6.432316   20.830559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:45:46  -4.36   +inf  -266.261880    3             
iter:   2  18:46:51  -5.20  -3.45  -266.260061    3             
iter:   3  18:47:56  -5.51  -3.56  -266.258996    3             
iter:   4  18:49:01  -5.08  -3.64  -266.257040    3             
iter:   5  18:50:05  -5.74  -3.81  -266.256745    3             
iter:   6  18:51:10  -5.63  -4.03  -266.256505    3             
iter:   7  18:52:15  -6.16  -4.23  -266.256406    3             
iter:   8  18:53:20  -6.88  -4.22  -266.256373    2             
iter:   9  18:54:24  -6.60  -4.39  -266.256396    2             
iter:  10  18:55:29  -7.41  -4.74  -266.256385    2             

Converged after 10 iterations.

Dipole moment: (28.441095, 25.440142, -1.141521) |e|*Ang

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

Kinetic:       -610.161180
Potential:     +457.723957
External:        +0.000000
XC:            -124.447370
Entropy (-ST):   -0.542989
Local:          +10.899702
--------------------------
Free energy:   -266.527879
Extrapolated:  -266.256385

Fermi level: -3.26456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54317    0.23548
  0   295     -3.43048    0.21004
  0   296     -3.37876    0.18951
  0   297     -3.28143    0.13552

  1   294     -3.68054    0.24616
  1   295     -3.55201    0.23664
  1   296     -3.49360    0.22702
  1   297     -3.38384    0.19181



Forces in eV/Ang:
  0 Cu    0.01333   -0.00252    0.03827
  1 Cu    0.00426   -0.00848    0.04124
  2 Cu   -0.01330   -0.00097    0.03472
  3 Cu   -0.00273    0.00353    0.04654
  4 Cu    0.02993    0.00497   -0.04510
  5 Cu    0.00458   -0.02617    0.00585
  6 Cu   -0.01447    0.03213    0.08576
  7 Cu   -0.00293   -0.00569   -0.01412
  8 Cu    0.00135   -0.00056    0.00334
  9 Cu   -0.00378    0.00257   -0.00075
 10 Cu   -0.00298    0.00281    0.00510
 11 Cu   -0.01081    0.00891    0.02606
 12 Cu    0.05257    0.00281   -0.01692
 13 Cu    0.00936   -0.00778   -0.01974
 14 Cu    0.07688   -0.03891    0.00436
 15 Cu   -0.00079   -0.01731   -0.00878
 16 Cu    0.00217   -0.00331    0.02486
 17 Cu    0.00621    0.01281    0.03188
 18 Cu    0.00210   -0.00356    0.05183
 19 Cu   -0.00235    0.01144    0.04390
 20 Cu   -0.00131   -0.00306   -0.01104
 21 Cu    0.01205   -0.02420   -0.01604
 22 Cu   -0.02542   -0.00542   -0.04322
 23 Cu   -0.00232    0.00181    0.00128
 24 Cu   -0.00091   -0.00168    0.00474
 25 Cu   -0.00813   -0.00075   -0.00031
 26 Cu   -0.00077    0.00024   -0.00303
 27 Cu    0.01403   -0.00674   -0.00667
 28 Cu    0.00390   -0.00453   -0.00727
 29 Cu    0.01335    0.00551   -0.00299
 30 Cu    0.00166    0.00627    0.05557
 31 Cu   -0.00068   -0.00721    0.04000
 32 Cu    0.00270    0.00175   -0.02775
 33 Cu   -0.01001    0.00236   -0.06065
 34 Cu    0.00398    0.00190   -0.00391
 35 Cu    0.02935    0.01557    0.03441
 36 Cu    0.16166    0.03185    0.17181
 37 Cu    0.01203    0.00779   -0.01203
 38 Cu   -0.00342   -0.00489    0.05598
 39 Cu   -0.00218    0.00892    0.05014
 40 Cu    0.00200    0.02079   -0.06889
 41 Cu    0.00074    0.00207   -0.04035
 42 Cu    0.01258   -0.00357   -0.02719
 43 Cu    0.01260   -0.00722    0.04342
 44 Cu    0.00349   -0.03058    0.03823
 45 Cu   -0.00808   -0.01714   -0.00846
 46 Cu    0.04652   -0.14640    0.17061
 47 Cu    0.01546   -0.03471   -0.00830
 48 H     0.01360    0.00205    0.00425
 49 H    -0.00893   -0.00276   -0.00051
 50 H     0.01546   -0.01057    0.02397
 51 H    -0.07905   -0.07311    0.08996
 52 H    -0.42046    0.24837   -0.58130
 53 H    -0.00032    0.01384    0.01081
 54 H    -0.00071    0.00160    0.01957
 55 H     0.02309   -0.01687    0.02980
 56 H    -0.09192    0.07622    0.02277
 57 H    -0.00243    0.00459    0.00792
 58 H    -0.00169    0.00889    0.00866
 59 H    -0.01218   -0.02013   -0.00143
 60 H     0.00015   -0.00229   -0.00795
 61 H    -0.01669   -0.03648    0.00960
 62 H    -0.00830   -0.02027   -0.00353
 63 H    -0.00228   -0.04035    0.01156
 64 H    -0.00844   -0.02189    0.01517
 65 O     0.05809    0.01203   -0.00182
 66 O     0.15476    0.16213   -0.25361
 67 O    -0.00038   -0.02377   -0.00129
 68 O    -0.01779    0.00474    0.18409
 69 O    -0.01649    0.01240   -0.01811
 70 O     0.01366   -0.11064   -0.00603
 71 O    -0.02533    0.00068    0.02176
 72 O     0.01514    0.00502   -0.02954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165451    1.483538   14.186753    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454418    3.703870   14.193521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736493    1.482310   14.191914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002999    3.712198   14.225480    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312928    4.443156   16.289194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021933    2.212891   16.295729    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739120    4.442268   16.388052    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450592    2.197902   16.277555    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736695    5.925200   14.200034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020492    8.153798   14.194443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302374    5.926834   14.197640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587920    8.158478   14.190453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579537    6.682255   16.275692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305581    8.908839   16.290166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032811    6.681883   16.286404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303453    1.480095   14.189677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603014    3.712643   14.206049    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182817    4.453727   16.324147    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593162    2.219742   16.277298    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162928    5.932146   14.183304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450200    8.139443   14.204283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735070    8.892444   16.271506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450010    6.655367   16.339382    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162357    8.893686   16.266961    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269517    1.226841   20.030368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017042    2.087707   19.109885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871438    2.064572   20.972850    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930773    4.237022   19.989769    ( 0.0000,  0.0000,  0.0000)
  52 H      2.649636    5.050198   17.473982    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624587    3.567323   20.078459    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981182    4.668534   19.021977    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510734    1.281131   20.861023    ( 0.0000,  0.0000,  0.0000)
  56 H      4.259018    3.387024   20.345677    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457978    5.905931   20.784638    ( 0.0000,  0.0000,  0.0000)
  58 H      6.755980    6.655544   20.963380    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801821    8.740132   20.040048    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010539    8.890254   19.036395    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619625    7.846736   20.428781    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982678    8.482340   18.953694    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690476    5.620589   20.455622    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616150    7.221573   20.550918    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447113    2.106695   19.997003    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905184    4.194697   19.795073    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098839    8.704624   19.910029    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907707    2.128246   21.217163    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060515    6.781932   21.063678    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821483    8.751239   19.994781    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108854    4.455308   19.978549    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156946    6.432525   20.829935    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:03  -4.36   +inf  -266.261849    3             
iter:   2  19:01:08  -5.26  -3.47  -266.260025    3             
iter:   3  19:02:12  -5.51  -3.59  -266.259124    3             
iter:   4  19:03:17  -5.10  -3.63  -266.257212    3             
iter:   5  19:04:22  -5.74  -3.81  -266.256900    3             
iter:   6  19:05:27  -5.61  -4.03  -266.256664    3             
iter:   7  19:06:32  -6.13  -4.21  -266.256561    3             
iter:   8  19:07:36  -6.83  -4.21  -266.256521    2             
iter:   9  19:08:41  -6.55  -4.37  -266.256542    2             
iter:  10  19:09:46  -7.29  -4.71  -266.256530    2             
iter:  11  19:10:51  -7.33  -4.84  -266.256548    2             
iter:  12  19:11:55  -7.77  -4.84  -266.256539    2             

Converged after 12 iterations.

Dipole moment: (28.428412, 25.448470, -1.133957) |e|*Ang

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

Kinetic:       -610.534220
Potential:     +457.960028
External:        +0.000000
XC:            -124.319468
Entropy (-ST):   -0.543001
Local:          +10.908622
--------------------------
Free energy:   -266.528040
Extrapolated:  -266.256539

Fermi level: -3.25850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53690    0.23545
  0   295     -3.42450    0.21006
  0   296     -3.37275    0.18953
  0   297     -3.27547    0.13558

  1   294     -3.67440    0.24615
  1   295     -3.54584    0.23663
  1   296     -3.48750    0.22701
  1   297     -3.37789    0.19186



Forces in eV/Ang:
  0 Cu    0.01338   -0.00249    0.03870
  1 Cu    0.00420   -0.00851    0.04174
  2 Cu   -0.01341   -0.00095    0.03517
  3 Cu   -0.00278    0.00346    0.04697
  4 Cu    0.03002    0.00468   -0.04383
  5 Cu    0.00449   -0.02626    0.00730
  6 Cu   -0.01434    0.03185    0.08710
  7 Cu   -0.00266   -0.00573   -0.01288
  8 Cu    0.00136   -0.00109    0.00116
  9 Cu   -0.00314    0.00244   -0.00018
 10 Cu   -0.00277    0.00248    0.00297
 11 Cu   -0.01045    0.00821    0.02339
 12 Cu    0.05281    0.00255   -0.01766
 13 Cu    0.00910   -0.00768   -0.02239
 14 Cu    0.08566   -0.04388    0.00023
 15 Cu    0.00007   -0.01658   -0.01106
 16 Cu    0.00213   -0.00321    0.02519
 17 Cu    0.00617    0.01293    0.03218
 18 Cu    0.00218   -0.00365    0.05202
 19 Cu   -0.00229    0.01154    0.04425
 20 Cu   -0.00143   -0.00256   -0.01023
 21 Cu    0.01198   -0.02422   -0.01517
 22 Cu   -0.02520   -0.00523   -0.04154
 23 Cu   -0.00237    0.00144    0.00171
 24 Cu   -0.00044   -0.00115    0.00242
 25 Cu   -0.00748    0.00007   -0.00200
 26 Cu   -0.00096    0.00024   -0.00481
 27 Cu    0.01508   -0.00740   -0.00802
 28 Cu    0.00402   -0.00411   -0.00947
 29 Cu    0.01303    0.00410   -0.00406
 30 Cu    0.00172    0.00626    0.05600
 31 Cu   -0.00057   -0.00738    0.04046
 32 Cu    0.00252    0.00173   -0.02686
 33 Cu   -0.01013    0.00185   -0.05954
 34 Cu    0.00396    0.00152   -0.00613
 35 Cu    0.03013    0.01538    0.03307
 36 Cu    0.15361    0.02717    0.16445
 37 Cu    0.01335    0.00818   -0.01300
 38 Cu   -0.00345   -0.00501    0.05621
 39 Cu   -0.00220    0.00898    0.05038
 40 Cu    0.00184    0.02089   -0.06714
 41 Cu    0.00100    0.00247   -0.03922
 42 Cu    0.01244   -0.00357   -0.02611
 43 Cu    0.01249   -0.00707    0.04164
 44 Cu    0.00327   -0.03078    0.03651
 45 Cu   -0.00777   -0.01818   -0.00999
 46 Cu    0.04668   -0.13745    0.16456
 47 Cu    0.01570   -0.03515   -0.00975
 48 H     0.01189    0.00349    0.00059
 49 H    -0.02773   -0.00486   -0.04604
 50 H    -0.00364    0.00205    0.02895
 51 H    -0.13145   -0.03370    0.07293
 52 H    -0.42621    0.25187   -0.57089
 53 H    -0.00117    0.01781    0.00961
 54 H     0.00371   -0.00098    0.03322
 55 H     0.03013    0.01882    0.04577
 56 H    -0.19388    0.41475   -0.22294
 57 H     0.00018   -0.00416    0.00405
 58 H    -0.01683    0.00550    0.00556
 59 H     0.00012   -0.02256   -0.00181
 60 H    -0.00050   -0.00566   -0.00182
 61 H    -0.01680   -0.03675    0.00909
 62 H    -0.00641   -0.01718    0.01080
 63 H    -0.02855   -0.06414   -0.01047
 64 H    -0.01015   -0.02913    0.01245
 65 O     0.07274    0.00567    0.05157
 66 O     0.35417   -0.26728    0.04835
 67 O    -0.00193   -0.02637   -0.01489
 68 O    -0.02162   -0.02531    0.13829
 69 O    -0.00403    0.02355   -0.01115
 70 O     0.00235   -0.10635   -0.01048
 71 O    -0.03719    0.00253    0.00953
 72 O     0.04486    0.04319   -0.00435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165476    1.483522   14.186866    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454357    3.703912   14.193530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736448    1.482358   14.192058    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002907    3.712295   14.225777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313663    4.443174   16.289059    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022090    2.212778   16.295545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739766    4.441951   16.388216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450585    2.197776   16.277589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736654    5.925232   14.200058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020492    8.153774   14.194559    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302245    5.926829   14.197687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587899    8.158485   14.190456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579827    6.682090   16.275735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305641    8.908730   16.290166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032916    6.681896   16.286465    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303514    1.480113   14.189684    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603359    3.712809   14.206484    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185036    4.454079   16.326419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593302    2.219828   16.277254    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163150    5.932023   14.184039    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450261    8.139092   14.204774    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734964    8.892250   16.271493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450695    6.653388   16.341624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162585    8.893230   16.266960    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269250    1.227139   20.030487    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017460    2.088049   19.109516    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871586    2.064586   20.971749    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930635    4.235739   19.991234    ( 0.0000,  0.0000,  0.0000)
  52 H      2.650586    5.049420   17.472212    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624404    3.567591   20.078475    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981279    4.668418   19.021787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510782    1.280989   20.860264    ( 0.0000,  0.0000,  0.0000)
  56 H      4.259101    3.384306   20.348742    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458155    5.906226   20.784358    ( 0.0000,  0.0000,  0.0000)
  58 H      6.756489    6.656046   20.963507    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801590    8.740880   20.039968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010441    8.890925   19.036010    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619807    7.846902   20.428765    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982751    8.483000   18.953561    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690553    5.621020   20.456187    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616109    7.222176   20.550962    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447114    2.107103   19.996304    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905151    4.199750   19.790522    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098928    8.705078   19.910177    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907698    2.128331   21.219169    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060701    6.782153   21.063300    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821677    8.750849   19.994502    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108607    4.455395   19.978649    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156944    6.433115   20.829350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:19  -4.58   +inf  -266.256140    3             
iter:   2  19:15:24  -6.03  -3.77  -266.255495    3             
iter:   3  19:16:28  -5.09  -3.85  -266.254291    3             
iter:   4  19:17:33  -5.97  -3.88  -266.254107    2             
iter:   5  19:18:38  -6.28  -3.89  -266.253968    3             
iter:   6  19:19:42  -5.92  -4.20  -266.253746    3             
iter:   7  19:20:47  -6.50  -4.31  -266.253680    3             
iter:   8  19:21:52  -7.29  -4.37  -266.253682    2             
iter:   9  19:22:57  -6.80  -4.50  -266.253730    2             
iter:  10  19:24:01  -7.44  -4.80  -266.253729    2             

Converged after 10 iterations.

Dipole moment: (28.405833, 25.463896, -1.130035) |e|*Ang

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

Kinetic:       -611.214342
Potential:     +458.496124
External:        +0.000000
XC:            -124.167160
Entropy (-ST):   -0.542991
Local:          +10.903144
--------------------------
Free energy:   -266.525224
Extrapolated:  -266.253729

Fermi level: -3.25479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53316    0.23545
  0   295     -3.42073    0.21004
  0   296     -3.36912    0.18957
  0   297     -3.27169    0.13553

  1   294     -3.67086    0.24616
  1   295     -3.54208    0.23662
  1   296     -3.48385    0.22702
  1   297     -3.37426    0.19189



Forces in eV/Ang:
  0 Cu    0.01324   -0.00290    0.04010
  1 Cu    0.00404   -0.00793    0.04322
  2 Cu   -0.01316   -0.00137    0.03660
  3 Cu   -0.00275    0.00397    0.04842
  4 Cu    0.03018    0.00560   -0.04258
  5 Cu    0.00465   -0.02691    0.00883
  6 Cu   -0.01417    0.03331    0.08897
  7 Cu   -0.00302   -0.00569   -0.01184
  8 Cu    0.00157   -0.00151    0.00251
  9 Cu   -0.00287    0.00258    0.00190
 10 Cu   -0.00249    0.00201    0.00370
 11 Cu   -0.00847    0.00816    0.02299
 12 Cu    0.05380    0.00269   -0.01292
 13 Cu    0.00968   -0.00791   -0.01765
 14 Cu    0.09773   -0.05021   -0.00444
 15 Cu    0.00066   -0.01745   -0.00754
 16 Cu    0.00216   -0.00284    0.02696
 17 Cu    0.00635    0.01231    0.03386
 18 Cu    0.00203   -0.00319    0.05373
 19 Cu   -0.00249    0.01096    0.04582
 20 Cu   -0.00152   -0.00357   -0.00956
 21 Cu    0.01194   -0.02442   -0.01411
 22 Cu   -0.02459   -0.00509   -0.03904
 23 Cu   -0.00222    0.00104    0.00385
 24 Cu   -0.00073   -0.00128    0.00338
 25 Cu   -0.00599   -0.00061   -0.00084
 26 Cu   -0.00035   -0.00114   -0.00300
 27 Cu    0.01518   -0.00797   -0.00377
 28 Cu    0.00460   -0.00385   -0.00570
 29 Cu    0.01483    0.00347   -0.00101
 30 Cu    0.00162    0.00588    0.05732
 31 Cu   -0.00046   -0.00667    0.04184
 32 Cu    0.00275    0.00172   -0.02616
 33 Cu   -0.01034    0.00288   -0.05818
 34 Cu    0.00380    0.00276   -0.00417
 35 Cu    0.02980    0.01620    0.03477
 36 Cu    0.13825    0.02074    0.15699
 37 Cu    0.01445    0.00855   -0.00890
 38 Cu   -0.00332   -0.00454    0.05793
 39 Cu   -0.00217    0.00845    0.05214
 40 Cu    0.00239    0.01937   -0.06480
 41 Cu    0.00050    0.00178   -0.03794
 42 Cu    0.01190   -0.00318   -0.02423
 43 Cu    0.01126   -0.00708    0.04111
 44 Cu    0.00296   -0.03136    0.03749
 45 Cu   -0.00751   -0.01943   -0.00527
 46 Cu    0.04534   -0.12212    0.15806
 47 Cu    0.01564   -0.03574   -0.00520
 48 H     0.01260    0.00192   -0.00164
 49 H    -0.03508   -0.00546   -0.06719
 50 H    -0.02802    0.01387    0.03563
 51 H    -0.10553   -0.00423    0.04448
 52 H    -0.43272    0.25548   -0.55641
 53 H    -0.00457    0.01524    0.00975
 54 H     0.00694   -0.00245    0.04081
 55 H     0.03556    0.04865    0.06007
 56 H    -0.24273    0.61901   -0.37415
 57 H     0.00110   -0.00801    0.00200
 58 H    -0.02912    0.00348    0.00297
 59 H     0.01115   -0.02417   -0.00211
 60 H    -0.00138   -0.00788    0.00458
 61 H    -0.01671   -0.03639    0.00846
 62 H    -0.00519   -0.01492    0.01943
 63 H    -0.03994   -0.07070   -0.02120
 64 H    -0.01400   -0.02958    0.00902
 65 O     0.07216    0.00420    0.07638
 66 O     0.38479   -0.52575    0.25559
 67 O    -0.00238   -0.02735   -0.02288
 68 O    -0.02127   -0.04028    0.08670
 69 O     0.00649    0.02943   -0.00594
 70 O    -0.00743   -0.09686   -0.01483
 71 O    -0.03594    0.00588    0.00411
 72 O     0.06252    0.05244    0.01321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165506    1.483498   14.186999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454290    3.703961   14.193555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736397    1.482412   14.192224    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002805    3.712408   14.226121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314535    4.443195   16.288916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022275    2.212644   16.295338    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740607    4.441534   16.388393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450581    2.197625   16.277637    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736606    5.925265   14.200101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.153747   14.194693    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302100    5.926822   14.197743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587877    8.158487   14.190460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580175    6.681890   16.275800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305716    8.908601   16.290173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033047    6.681904   16.286547    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303585    1.480138   14.189694    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603767    3.713007   14.207000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187548    4.454444   16.329033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593477    2.219931   16.277211    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163409    5.931878   14.184901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450331    8.138674   14.205351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734841    8.892012   16.271492    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451497    6.651166   16.344212    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162855    8.892686   16.266972    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268928    1.227499   20.030601    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017807    2.088438   19.108729    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871591    2.064711   20.970500    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930121    4.234529   19.992828    ( 0.0000,  0.0000,  0.0000)
  52 H      2.651650    5.048537   17.470167    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624177    3.567929   20.078491    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981430    4.668261   19.021675    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510897    1.281121   20.859506    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258305    3.383956   20.350300    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458383    5.906506   20.784000    ( 0.0000,  0.0000,  0.0000)
  58 H      6.756965    6.656611   20.963634    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801417    8.741740   20.039870    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010318    8.891691   19.035606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620018    7.847088   20.428746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982851    8.483798   18.953518    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690453    5.621354   20.456694    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616039    7.222835   20.550992    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447223    2.107542   19.995889    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906588    4.202209   19.787657    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099021    8.705592   19.910247    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907629    2.128261   21.221115    ( 0.0000,  0.0000,  0.0000)
  69 O      0.061015    6.782506   21.062908    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821815    8.750436   19.994142    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108239    4.455508   19.978684    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157174    6.434073   20.828864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:36  -4.72   +inf  -266.255972    3             
iter:   2  19:29:40  -5.28  -3.51  -266.255178    2             
iter:   3  19:30:45  -5.94  -3.65  -266.254091    2             
iter:   4  19:31:49  -5.41  -3.89  -266.253829    3             
iter:   5  19:32:54  -6.56  -4.10  -266.253605    2             
iter:   6  19:33:59  -6.24  -4.19  -266.253492    2             
iter:   7  19:35:04  -6.99  -4.48  -266.253480    2             
iter:   8  19:36:08  -7.47  -4.54  -266.253467    2             

Converged after 8 iterations.

Dipole moment: (28.372052, 25.486895, -1.126448) |e|*Ang

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

Kinetic:       -610.880333
Potential:     +458.144288
External:        +0.000000
XC:            -124.142851
Entropy (-ST):   -0.543105
Local:          +10.896981
--------------------------
Free energy:   -266.525020
Extrapolated:  -266.253467

Fermi level: -3.25263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53084    0.23543
  0   295     -3.41872    0.21009
  0   296     -3.36721    0.18968
  0   297     -3.26964    0.13560

  1   294     -3.66862    0.24616
  1   295     -3.53977    0.23660
  1   296     -3.48187    0.22706
  1   297     -3.37210    0.19190



Forces in eV/Ang:
  0 Cu    0.01346   -0.00232    0.03856
  1 Cu    0.00429   -0.00878    0.04158
  2 Cu   -0.01355   -0.00077    0.03506
  3 Cu   -0.00295    0.00302    0.04661
  4 Cu    0.03062    0.00433   -0.04350
  5 Cu    0.00471   -0.02733    0.00847
  6 Cu   -0.01401    0.03236    0.08845
  7 Cu   -0.00284   -0.00544   -0.01345
  8 Cu    0.00198   -0.00258   -0.00179
  9 Cu   -0.00260    0.00209    0.00027
 10 Cu   -0.00259    0.00082   -0.00139
 11 Cu   -0.00773    0.00759    0.01795
 12 Cu    0.05372    0.00222   -0.01950
 13 Cu    0.00849   -0.00764   -0.02167
 14 Cu    0.10769   -0.05695   -0.01740
 15 Cu    0.00234   -0.01959   -0.01435
 16 Cu    0.00224   -0.00328    0.02498
 17 Cu    0.00604    0.01316    0.03191
 18 Cu    0.00230   -0.00381    0.05142
 19 Cu   -0.00211    0.01184    0.04365
 20 Cu   -0.00160   -0.00210   -0.01127
 21 Cu    0.01192   -0.02472   -0.01541
 22 Cu   -0.02408   -0.00497   -0.03838
 23 Cu   -0.00286    0.00160    0.00287
 24 Cu   -0.00133   -0.00053   -0.00095
 25 Cu   -0.00446    0.00019   -0.00366
 26 Cu    0.00062   -0.00164   -0.00640
 27 Cu    0.01542   -0.00788   -0.01287
 28 Cu    0.00485   -0.00399   -0.01309
 29 Cu    0.01686    0.00364   -0.01049
 30 Cu    0.00179    0.00627    0.05563
 31 Cu   -0.00053   -0.00771    0.03998
 32 Cu    0.00250    0.00179   -0.02834
 33 Cu   -0.01076    0.00153   -0.05905
 34 Cu    0.00390    0.00255   -0.00942
 35 Cu    0.03080    0.01623    0.03120
 36 Cu    0.12233    0.01363    0.13720
 37 Cu    0.01633    0.00884   -0.01585
 38 Cu   -0.00367   -0.00520    0.05580
 39 Cu   -0.00224    0.00934    0.05001
 40 Cu    0.00248    0.02009   -0.06421
 41 Cu    0.00047    0.00338   -0.03843
 42 Cu    0.01143   -0.00288   -0.02439
 43 Cu    0.01073   -0.00608    0.03698
 44 Cu    0.00254   -0.03166    0.03395
 45 Cu   -0.00784   -0.02035   -0.01236
 46 Cu    0.04339   -0.10410    0.13933
 47 Cu    0.01645   -0.03638   -0.01386
 48 H     0.01557   -0.00249   -0.00143
 49 H    -0.02940   -0.00486   -0.05988
 50 H    -0.05556    0.02324    0.04459
 51 H    -0.01015    0.01381    0.00856
 52 H    -0.43838    0.25853   -0.54163
 53 H    -0.00971    0.00800    0.01199
 54 H     0.00869   -0.00239    0.04137
 55 H     0.03902    0.06938    0.07248
 56 H    -0.24323    0.69470   -0.43367
 57 H     0.00082   -0.00752    0.00223
 58 H    -0.03688    0.00305    0.00188
 59 H     0.01944   -0.02489   -0.00156
 60 H    -0.00245   -0.00872    0.01073
 61 H    -0.01609   -0.03503    0.00843
 62 H    -0.00473   -0.01370    0.02146
 63 H    -0.03694   -0.06097   -0.01997
 64 H    -0.01923   -0.02389    0.00610
 65 O     0.06038    0.00600    0.07640
 66 O     0.30011   -0.62972    0.37237
 67 O    -0.00146   -0.02585   -0.01782
 68 O    -0.01082   -0.05317    0.04717
 69 O     0.01456    0.02893   -0.00013
 70 O    -0.01688   -0.08557   -0.01323
 71 O    -0.02363    0.00927    0.01309
 72 O     0.06580    0.03574    0.02404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165543    1.483465   14.187134    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454221    3.704017   14.193589    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736340    1.482468   14.192391    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002694    3.712535   14.226492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315530    4.443219   16.288740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022483    2.212493   16.295092    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741657    4.441005   16.388542    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450588    2.197446   16.277671    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736550    5.925299   14.200159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020491    8.153718   14.194826    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301946    5.926818   14.197797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587857    8.158482   14.190453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580578    6.681660   16.275850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305805    8.908455   16.290157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033208    6.681907   16.286613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303665    1.480169   14.189685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604236    3.713235   14.207576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190259    4.454792   16.331876    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593690    2.220050   16.277143    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163698    5.931716   14.185863    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450407    8.138194   14.205991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734701    8.891731   16.271472    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452397    6.648798   16.347036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163164    8.892062   16.266963    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268569    1.227899   20.030710    ( 0.0000,  0.0000,  0.0000)
  49 H      7.018112    2.088871   19.107597    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871364    2.064971   20.969153    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929629    4.233442   19.994412    ( 0.0000,  0.0000,  0.0000)
  52 H      2.652804    5.047564   17.467908    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623889    3.568303   20.078514    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981637    4.668066   19.021636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511087    1.281577   20.858800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256705    3.386032   20.350273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458657    5.906774   20.783575    ( 0.0000,  0.0000,  0.0000)
  58 H      6.757382    6.657232   20.963756    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801327    8.742699   20.039759    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010169    8.892539   19.035207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620256    7.847297   20.428725    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982976    8.484723   18.953563    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690206    5.621636   20.457154    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615923    7.223565   20.551000    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447387    2.108015   19.995731    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909032    4.201954   19.786738    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099121    8.706163   19.910266    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907546    2.128002   21.222869    ( 0.0000,  0.0000,  0.0000)
  69 O      0.061473    6.782975   21.062527    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821869    8.750045   19.993715    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107806    4.455660   19.978697    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157625    6.435298   20.828507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:56  -4.56   +inf  -266.268678    3             
iter:   2  19:45:01  -4.46  -3.18  -266.264942    3             
iter:   3  19:46:05  -5.32  -3.32  -266.258170    2             
iter:   4  19:47:10  -5.89  -3.89  -266.257884    3             
iter:   5  19:48:14  -6.30  -4.17  -266.257786    3             
iter:   6  19:49:19  -6.76  -4.16  -266.257731    3             
iter:   7  19:50:24  -6.37  -4.42  -266.257811    2             
iter:   8  19:51:29  -7.69  -4.47  -266.257793    2             

Converged after 8 iterations.

Dipole moment: (28.324870, 25.514476, -1.131916) |e|*Ang

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

Kinetic:       -611.778848
Potential:     +458.914872
External:        +0.000000
XC:            -124.030954
Entropy (-ST):   -0.542997
Local:          +10.908635
--------------------------
Free energy:   -266.529291
Extrapolated:  -266.257793

Fermi level: -3.25555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53372    0.23542
  0   295     -3.42136    0.21000
  0   296     -3.37011    0.18967
  0   297     -3.27216    0.13536

  1   294     -3.67209    0.24618
  1   295     -3.54274    0.23661
  1   296     -3.48492    0.22709
  1   297     -3.37516    0.19196



Forces in eV/Ang:
  0 Cu    0.01344   -0.00225    0.04176
  1 Cu    0.00410   -0.00927    0.04490
  2 Cu   -0.01332   -0.00071    0.03823
  3 Cu   -0.00271    0.00261    0.04983
  4 Cu    0.03095    0.00425   -0.03930
  5 Cu    0.00507   -0.02857    0.01295
  6 Cu   -0.01386    0.03329    0.09345
  7 Cu   -0.00356   -0.00556   -0.00972
  8 Cu    0.00244   -0.00379    0.00145
  9 Cu   -0.00276    0.00097    0.00233
 10 Cu   -0.00254   -0.00079    0.00120
 11 Cu   -0.00457    0.00650    0.01844
 12 Cu    0.05497    0.00149   -0.00440
 13 Cu    0.01001   -0.00901   -0.00827
 14 Cu    0.12480   -0.06564   -0.01923
 15 Cu    0.00306   -0.02236   -0.00259
 16 Cu    0.00208   -0.00338    0.02855
 17 Cu    0.00621    0.01355    0.03549
 18 Cu    0.00209   -0.00371    0.05525
 19 Cu   -0.00240    0.01221    0.04710
 20 Cu   -0.00165   -0.00224   -0.00776
 21 Cu    0.01187   -0.02498   -0.01145
 22 Cu   -0.02308   -0.00472   -0.03243
 23 Cu   -0.00258    0.00240    0.00470
 24 Cu   -0.00223   -0.00004    0.00159
 25 Cu   -0.00221   -0.00041   -0.00126
 26 Cu    0.00200   -0.00280   -0.00287
 27 Cu    0.01463   -0.00790    0.00079
 28 Cu    0.00533   -0.00262    0.00057
 29 Cu    0.01976    0.00339    0.00278
 30 Cu    0.00158    0.00644    0.05862
 31 Cu   -0.00059   -0.00807    0.04312
 32 Cu    0.00292    0.00161   -0.02486
 33 Cu   -0.01109    0.00190   -0.05448
 34 Cu    0.00381    0.00380   -0.00521
 35 Cu    0.03033    0.01652    0.03449
 36 Cu    0.10260    0.00413    0.13604
 37 Cu    0.01707    0.00857   -0.00032
 38 Cu   -0.00332   -0.00493    0.05971
 39 Cu   -0.00212    0.00974    0.05392
 40 Cu    0.00356    0.01909   -0.05831
 41 Cu   -0.00056    0.00369   -0.03415
 42 Cu    0.01053   -0.00204   -0.01876
 43 Cu    0.00896   -0.00528    0.03627
 44 Cu    0.00218   -0.03161    0.03621
 45 Cu   -0.00741   -0.02060    0.00208
 46 Cu    0.04260   -0.08426    0.13928
 47 Cu    0.01671   -0.03568    0.00060
 48 H     0.01953   -0.00804   -0.00194
 49 H    -0.01318   -0.00477   -0.02789
 50 H    -0.07701    0.02771    0.05606
 51 H     0.11110    0.02738   -0.03353
 52 H    -0.44621    0.26328   -0.52258
 53 H    -0.01542   -0.00151    0.01289
 54 H     0.00810   -0.00050    0.03628
 55 H     0.03884    0.07422    0.08159
 56 H    -0.19608    0.64590   -0.40947
 57 H    -0.00176   -0.00233    0.00336
 58 H    -0.03855    0.00396    0.00018
 59 H     0.02409   -0.02738   -0.00236
 60 H    -0.00317   -0.01109    0.01537
 61 H    -0.01593   -0.03354    0.00656
 62 H    -0.00541   -0.01531    0.01746
 63 H    -0.02111   -0.03724   -0.01173
 64 H    -0.02263   -0.01704    0.00280
 65 O     0.03710    0.00965    0.03976
 66 O     0.12399   -0.58417    0.38348
 67 O    -0.00225   -0.02680   -0.01584
 68 O     0.01870   -0.07914    0.02931
 69 O     0.01862    0.02212    0.00111
 70 O    -0.02121   -0.08158   -0.02119
 71 O    -0.00742    0.01852    0.01395
 72 O     0.05405    0.00301    0.01560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165596    1.483412   14.187300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454141    3.704081   14.193646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736270    1.482525   14.192590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002574    3.712689   14.226941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316778    4.443244   16.288576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022744    2.212300   16.294836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743130    4.440255   16.388676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450611    2.197202   16.277749    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736480    5.925340   14.200248    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020481    8.153688   14.194984    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301775    5.926813   14.197865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587843    8.158465   14.190449    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581084    6.681368   16.275953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305922    8.908278   16.290178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033435    6.681904   16.286731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303764    1.480217   14.189674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604823    3.713521   14.208296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193401    4.455111   16.335285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593973    2.220198   16.277110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164047    5.931521   14.187042    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450499    8.137593   14.206784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734530    8.891371   16.271496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453503    6.646100   16.350437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163554    8.891283   16.266994    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268149    1.228358   20.030825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.018477    2.089400   19.106105    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870754    2.065431   20.967608    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929671    4.232421   19.995980    ( 0.0000,  0.0000,  0.0000)
  52 H      2.654146    5.046407   17.465206    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623476    3.568716   20.078554    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981927    4.667817   19.021654    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511383    1.282468   20.858122    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254242    3.390815   20.348591    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458998    5.907082   20.783035    ( 0.0000,  0.0000,  0.0000)
  58 H      6.757771    6.657989   20.963881    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801341    8.743859   20.039617    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009969    8.893561   19.034789    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620547    7.847554   20.428692    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983138    8.485881   18.953695    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689844    5.621995   20.457653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615723    7.224484   20.550969    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447531    2.108600   19.995667    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912055    4.198893   19.787898    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099234    8.706854   19.910239    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907577    2.127385   21.224539    ( 0.0000,  0.0000,  0.0000)
  69 O      0.062159    6.783596   21.062118    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821813    8.749645   19.993128    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107328    4.455914   19.978690    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158317    6.436806   20.828208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:16  -4.35   +inf  -266.270114    3             
iter:   2  20:00:21  -5.32  -3.43  -266.266884    3             
iter:   3  20:01:25  -5.38  -3.73  -266.266441    3             
iter:   4  20:02:30  -5.73  -3.68  -266.266028    3             
iter:   5  20:03:34  -5.73  -3.92  -266.265695    3             
iter:   6  20:04:39  -6.12  -4.20  -266.265671    2             
iter:   7  20:05:44  -6.06  -4.30  -266.265710    2             
iter:   8  20:06:49  -7.31  -4.52  -266.265639    2             
iter:   9  20:07:53  -6.62  -4.65  -266.265583    2             
iter:  10  20:08:58  -7.44  -4.77  -266.265582    2             

Converged after 10 iterations.

Dipole moment: (28.255644, 25.550276, -1.134206) |e|*Ang

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

Kinetic:       -611.123955
Potential:     +458.331938
External:        +0.000000
XC:            -124.122750
Entropy (-ST):   -0.543062
Local:          +10.920715
--------------------------
Free energy:   -266.537113
Extrapolated:  -266.265582

Fermi level: -3.25814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53631    0.23542
  0   295     -3.42401    0.21002
  0   296     -3.37317    0.18989
  0   297     -3.27470    0.13532

  1   294     -3.67484    0.24618
  1   295     -3.54525    0.23660
  1   296     -3.48787    0.22716
  1   297     -3.37773    0.19195



Forces in eV/Ang:
  0 Cu    0.01323   -0.00252    0.03910
  1 Cu    0.00403   -0.00836    0.04219
  2 Cu   -0.01329   -0.00101    0.03578
  3 Cu   -0.00290    0.00324    0.04722
  4 Cu    0.03119    0.00467   -0.04152
  5 Cu    0.00469   -0.02923    0.01245
  6 Cu   -0.01304    0.03457    0.09292
  7 Cu   -0.00336   -0.00539   -0.01134
  8 Cu    0.00164   -0.00525   -0.00093
  9 Cu   -0.00304    0.00029    0.00153
 10 Cu   -0.00201   -0.00229   -0.00162
 11 Cu   -0.00167    0.00539    0.01382
 12 Cu    0.05620    0.00061   -0.00981
 13 Cu    0.01158   -0.01110   -0.01522
 14 Cu    0.13509   -0.07079   -0.03533
 15 Cu    0.00374   -0.02414   -0.01003
 16 Cu    0.00218   -0.00296    0.02599
 17 Cu    0.00632    0.01267    0.03300
 18 Cu    0.00211   -0.00346    0.05224
 19 Cu   -0.00232    0.01133    0.04435
 20 Cu   -0.00136   -0.00282   -0.00976
 21 Cu    0.01241   -0.02521   -0.01406
 22 Cu   -0.02241   -0.00454   -0.03274
 23 Cu   -0.00233    0.00271    0.00355
 24 Cu   -0.00091    0.00104   -0.00102
 25 Cu    0.00013    0.00050   -0.00434
 26 Cu    0.00183   -0.00292   -0.00443
 27 Cu    0.01489   -0.00729   -0.00533
 28 Cu    0.00650   -0.00143   -0.00646
 29 Cu    0.02202    0.00298   -0.00344
 30 Cu    0.00176    0.00603    0.05613
 31 Cu   -0.00034   -0.00724    0.04055
 32 Cu    0.00313    0.00178   -0.02692
 33 Cu   -0.01191    0.00226   -0.05653
 34 Cu    0.00466    0.00362   -0.00705
 35 Cu    0.03064    0.01618    0.03172
 36 Cu    0.08768   -0.00368    0.11872
 37 Cu    0.01838    0.00702   -0.00581
 38 Cu   -0.00345   -0.00468    0.05714
 39 Cu   -0.00229    0.00891    0.05125
 40 Cu    0.00345    0.01792   -0.05854
 41 Cu   -0.00078    0.00359   -0.03619
 42 Cu    0.00941   -0.00170   -0.02109
 43 Cu    0.00732   -0.00480    0.03202
 44 Cu    0.00117   -0.03145    0.03355
 45 Cu   -0.00611   -0.02130   -0.00419
 46 Cu    0.04184   -0.06834    0.12420
 47 Cu    0.01563   -0.03517   -0.00587
 48 H     0.02356   -0.01261   -0.00157
 49 H     0.00966   -0.00407    0.01912
 50 H    -0.08512    0.02727    0.06640
 51 H     0.22222    0.03116   -0.06690
 52 H    -0.45360    0.26785   -0.50498
 53 H    -0.02014   -0.01060    0.01414
 54 H     0.00582    0.00287    0.02557
 55 H     0.03341    0.06044    0.08483
 56 H    -0.10260    0.45713   -0.28417
 57 H    -0.00497    0.00523    0.00545
 58 H    -0.03167    0.00649   -0.00048
 59 H     0.02284   -0.02999   -0.00330
 60 H    -0.00356   -0.01267    0.01622
 61 H    -0.01584   -0.03199    0.00479
 62 H    -0.00696   -0.01850    0.00721
 63 H     0.00621   -0.00243    0.00456
 64 H    -0.02282   -0.01089    0.00132
 65 O     0.01098    0.01315   -0.01150
 66 O    -0.10082   -0.35818    0.27259
 67 O    -0.00294   -0.02566   -0.00492
 68 O     0.04564   -0.08714    0.03015
 69 O     0.01351    0.01126    0.00162
 70 O    -0.02030   -0.07829   -0.02335
 71 O     0.01086    0.02393    0.02187
 72 O     0.02692   -0.04220   -0.00246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165663    1.483323   14.187493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454048    3.704154   14.193731    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736186    1.482577   14.192815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002454    3.712875   14.227471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318362    4.443268   16.288393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023086    2.212040   16.294520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745214    4.439188   16.388704    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450658    2.196864   16.277839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736393    5.925391   14.200373    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020471    8.153660   14.195161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301594    5.926811   14.197933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587836    8.158430   14.190436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581727    6.681000   16.276084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306085    8.908066   16.290200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033760    6.681888   16.286882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303891    1.480286   14.189648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605565    3.713882   14.209186    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197013    4.455346   16.339324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594352    2.220373   16.277085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164465    5.931284   14.188482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450605    8.136832   14.207757    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734325    8.890905   16.271536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454875    6.643070   16.354497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164041    8.890304   16.267037    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267681    1.228868   20.030949    ( 0.0000,  0.0000,  0.0000)
  49 H      7.019058    2.090056   19.104433    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869598    2.066147   20.965880    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931069    4.231490   19.997351    ( 0.0000,  0.0000,  0.0000)
  52 H      2.655672    5.045048   17.461959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622871    3.569127   20.078625    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982310    4.667519   19.021685    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511789    1.283841   20.857512    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251203    3.397991   20.345509    ( 0.0000,  0.0000,  0.0000)
  57 H      0.459407    5.907490   20.782361    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758162    6.658938   20.964004    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801479    8.745259   20.039428    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009699    8.894797   19.034353    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620903    7.847875   20.428636    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983335    8.487314   18.953878    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689497    5.622656   20.458301    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615411    7.225681   20.550881    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447503    2.109352   19.995417    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914486    4.193592   19.791041    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099360    8.707699   19.910221    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907916    2.126252   21.226134    ( 0.0000,  0.0000,  0.0000)
  69 O      0.063108    6.784350   21.061676    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821623    8.749242   19.992319    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106899    4.456334   19.978711    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159161    6.438408   20.827873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:38  -4.02   +inf  -266.300835    4             
iter:   2  20:15:42  -4.12  -2.99  -266.289806    3             
iter:   3  20:16:47  -4.81  -3.10  -266.275055    3             
iter:   4  20:17:52  -5.06  -3.54  -266.273215    3             
iter:   5  20:18:56  -5.35  -3.81  -266.272612    3             
iter:   6  20:20:01  -6.10  -3.82  -266.272329    2             
iter:   7  20:21:06  -5.58  -4.10  -266.272545    2             
iter:   8  20:22:11  -6.67  -4.13  -266.272367    2             
iter:   9  20:23:16  -6.49  -4.21  -266.272265    2             
iter:  10  20:24:20  -6.96  -4.48  -266.272227    2             
iter:  11  20:25:25  -7.30  -4.77  -266.272212    2             
iter:  12  20:26:30  -7.46  -4.72  -266.272219    2             

Converged after 12 iterations.

Dipole moment: (28.159782, 25.595073, -1.141478) |e|*Ang

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

Kinetic:       -610.589039
Potential:     +457.923208
External:        +0.000000
XC:            -124.260569
Entropy (-ST):   -0.543053
Local:          +10.925707
--------------------------
Free energy:   -266.543746
Extrapolated:  -266.272219

Fermi level: -3.26380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54194    0.23542
  0   295     -3.42964    0.21001
  0   296     -3.37933    0.19012
  0   297     -3.28026    0.13527

  1   294     -3.68070    0.24619
  1   295     -3.55083    0.23659
  1   296     -3.49393    0.22725
  1   297     -3.38347    0.19198



Forces in eV/Ang:
  0 Cu    0.01343   -0.00242    0.03897
  1 Cu    0.00384   -0.00851    0.04209
  2 Cu   -0.01342   -0.00089    0.03554
  3 Cu   -0.00279    0.00311    0.04724
  4 Cu    0.03139    0.00493   -0.04006
  5 Cu    0.00516   -0.02969    0.01382
  6 Cu   -0.01306    0.03528    0.09444
  7 Cu   -0.00360   -0.00522   -0.01128
  8 Cu    0.00277   -0.00597   -0.00217
  9 Cu   -0.00101    0.00096    0.00481
 10 Cu   -0.00166   -0.00270   -0.00330
 11 Cu    0.00049    0.00467    0.00960
 12 Cu    0.05616    0.00093   -0.00968
 13 Cu    0.01097   -0.01135   -0.01643
 14 Cu    0.14441   -0.07540   -0.04911
 15 Cu    0.00644   -0.02199   -0.01113
 16 Cu    0.00190   -0.00289    0.02606
 17 Cu    0.00619    0.01284    0.03261
 18 Cu    0.00234   -0.00353    0.05240
 19 Cu   -0.00242    0.01149    0.04428
 20 Cu   -0.00215   -0.00277   -0.01013
 21 Cu    0.01179   -0.02540   -0.01289
 22 Cu   -0.02167   -0.00447   -0.03005
 23 Cu   -0.00220    0.00104    0.00680
 24 Cu   -0.00090    0.00087   -0.00221
 25 Cu    0.00082    0.00047   -0.00504
 26 Cu    0.00157   -0.00410   -0.00449
 27 Cu    0.01728   -0.00948   -0.00610
 28 Cu    0.00670   -0.00174   -0.01099
 29 Cu    0.02176   -0.00036   -0.00577
 30 Cu    0.00167    0.00614    0.05551
 31 Cu   -0.00027   -0.00760    0.04011
 32 Cu    0.00297    0.00198   -0.02760
 33 Cu   -0.01176    0.00221   -0.05560
 34 Cu    0.00390    0.00481   -0.00751
 35 Cu    0.03026    0.01618    0.03033
 36 Cu    0.07419   -0.01093    0.10383
 37 Cu    0.02096    0.00708   -0.00808
 38 Cu   -0.00340   -0.00482    0.05695
 39 Cu   -0.00207    0.00909    0.05110
 40 Cu    0.00416    0.01696   -0.05623
 41 Cu   -0.00067    0.00365   -0.03528
 42 Cu    0.00939   -0.00161   -0.01955
 43 Cu    0.00791   -0.00573    0.03155
 44 Cu    0.00169   -0.03139    0.03187
 45 Cu   -0.00512   -0.02296   -0.00570
 46 Cu    0.04203   -0.05375    0.11065
 47 Cu    0.01620   -0.03576   -0.00761
 48 H     0.02587   -0.01248   -0.00062
 49 H     0.02778   -0.00330    0.06038
 50 H    -0.06503    0.02135    0.07121
 51 H     0.25194    0.02550   -0.07455
 52 H    -0.46137    0.27259   -0.48491
 53 H    -0.01983   -0.01342    0.01543
 54 H     0.00270    0.00687    0.01398
 55 H     0.01972    0.02368    0.07879
 56 H     0.03369    0.12763   -0.05619
 57 H    -0.00740    0.01074    0.00769
 58 H    -0.01585    0.00917    0.00004
 59 H     0.01400   -0.03309   -0.00401
 60 H    -0.00330   -0.01341    0.01168
 61 H    -0.01583   -0.03079    0.00363
 62 H    -0.00878   -0.02329   -0.00566
 63 H     0.03598    0.02960    0.02265
 64 H    -0.01684   -0.01251    0.00351
 65 O    -0.00518    0.01303   -0.05521
 66 O    -0.29407    0.02083    0.02403
 67 O    -0.00359   -0.02278    0.00940
 68 O     0.04997   -0.06019    0.04853
 69 O    -0.00237    0.00017    0.00241
 70 O    -0.01318   -0.07417   -0.01859
 71 O     0.02417    0.01921    0.03200
 72 O    -0.00868   -0.07913   -0.02281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165761    1.483184   14.187711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453957    3.704244   14.193880    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736085    1.482619   14.193060    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002345    3.713099   14.228081    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320384    4.443292   16.288181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023527    2.211694   16.294110    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748167    4.437674   16.388489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450760    2.196422   16.277932    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736286    5.925436   14.200573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020458    8.153631   14.195352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301403    5.926814   14.197995    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587835    8.158363   14.190410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582571    6.680514   16.276246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306308    8.907804   16.290185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034212    6.681828   16.287056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304049    1.480393   14.189598    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606505    3.714340   14.210288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.201132    4.455408   16.344067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594876    2.220582   16.277048    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164983    5.930984   14.190263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450734    8.135864   14.208952    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734085    8.890289   16.271578    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456595    6.639728   16.359308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164660    8.889059   16.267077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267178    1.229440   20.031090    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020057    2.090879   19.102857    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867886    2.067153   20.963973    ( 0.0000,  0.0000,  0.0000)
  51 H      2.934466    4.230611   19.998432    ( 0.0000,  0.0000,  0.0000)
  52 H      2.657346    5.043479   17.458052    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622016    3.569516   20.078750    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982791    4.667190   19.021652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512235    1.285558   20.856964    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248458    3.405740   20.342371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.459883    5.908068   20.781536    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758676    6.660157   20.964133    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801709    8.746939   20.039172    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009338    8.896300   19.033857    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621336    7.848276   20.428546    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983561    8.489054   18.954031    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689405    5.623946   20.459288    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614990    7.227222   20.550739    ( 0.0000,  0.0000,  0.0000)
  65 O      7.447143    2.110326   19.994578    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914637    4.188379   19.794760    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099494    8.708757   19.910325    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908690    2.124660   21.227810    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064271    6.785190   21.061195    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821311    8.748849   19.991254    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106633    4.456935   19.978853    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159931    6.439842   20.827325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:59  -3.86   +inf  -266.320016    4             
iter:   2  20:31:04  -3.88  -2.87  -266.303594    3             
iter:   3  20:32:09  -4.56  -3.00  -266.278207    3             
iter:   4  20:33:13  -4.92  -3.41  -266.274674    3             
iter:   5  20:34:18  -5.16  -3.75  -266.274010    3             
iter:   6  20:35:23  -6.05  -3.69  -266.273572    3             
iter:   7  20:36:28  -5.31  -3.92  -266.273885    2             
iter:   8  20:37:33  -6.44  -3.94  -266.273564    3             
iter:   9  20:38:38  -6.49  -4.09  -266.273428    2             
iter:  10  20:39:43  -6.89  -4.41  -266.273370    2             
iter:  11  20:40:48  -7.15  -4.67  -266.273351    2             
iter:  12  20:41:53  -7.19  -4.69  -266.273352    2             
iter:  13  20:42:58  -7.28  -4.56  -266.273366    2             
iter:  14  20:44:03  -8.16  -4.99  -266.273364    2             

Converged after 14 iterations.

Dipole moment: (28.035180, 25.647429, -1.149870) |e|*Ang

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

Kinetic:       -610.004462
Potential:     +457.528599
External:        +0.000000
XC:            -124.449796
Entropy (-ST):   -0.542983
Local:          +10.923786
--------------------------
Free energy:   -266.544855
Extrapolated:  -266.273364

Fermi level: -3.27024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54825    0.23540
  0   295     -3.43601    0.20998
  0   296     -3.38628    0.19035
  0   297     -3.28641    0.13508

  1   294     -3.68750    0.24621
  1   295     -3.55719    0.23658
  1   296     -3.50078    0.22733
  1   297     -3.38999    0.19202



Forces in eV/Ang:
  0 Cu    0.01307   -0.00267    0.03991
  1 Cu    0.00382   -0.00804    0.04295
  2 Cu   -0.01344   -0.00111    0.03670
  3 Cu   -0.00317    0.00338    0.04808
  4 Cu    0.03157    0.00481   -0.03897
  5 Cu    0.00465   -0.03086    0.01640
  6 Cu   -0.01195    0.03614    0.09695
  7 Cu   -0.00319   -0.00535   -0.00989
  8 Cu    0.00214   -0.00849   -0.00308
  9 Cu   -0.00039   -0.00064    0.00543
 10 Cu   -0.00085   -0.00508   -0.00507
 11 Cu    0.00532    0.00231    0.00378
 12 Cu    0.05731    0.00017   -0.00627
 13 Cu    0.01321   -0.01510   -0.01318
 14 Cu    0.15094   -0.07879   -0.05744
 15 Cu    0.00795   -0.02377   -0.00840
 16 Cu    0.00219   -0.00250    0.02686
 17 Cu    0.00639    0.01238    0.03366
 18 Cu    0.00219   -0.00328    0.05304
 19 Cu   -0.00232    0.01101    0.04513
 20 Cu   -0.00197   -0.00251   -0.00934
 21 Cu    0.01220   -0.02528   -0.01249
 22 Cu   -0.02063   -0.00398   -0.02680
 23 Cu   -0.00111    0.00134    0.00735
 24 Cu    0.00080    0.00230   -0.00336
 25 Cu    0.00334    0.00207   -0.00647
 26 Cu    0.00125   -0.00398   -0.00414
 27 Cu    0.01854   -0.00825   -0.00393
 28 Cu    0.00855   -0.00132   -0.01128
 29 Cu    0.02442   -0.00038   -0.00519
 30 Cu    0.00206    0.00583    0.05680
 31 Cu    0.00011   -0.00719    0.04105
 32 Cu    0.00315    0.00178   -0.02655
 33 Cu   -0.01262    0.00187   -0.05434
 34 Cu    0.00483    0.00413   -0.00729
 35 Cu    0.02927    0.01439    0.02737
 36 Cu    0.05638   -0.01948    0.08928
 37 Cu    0.02285    0.00348   -0.00621
 38 Cu   -0.00355   -0.00458    0.05783
 39 Cu   -0.00237    0.00870    0.05189
 40 Cu    0.00422    0.01605   -0.05264
 41 Cu   -0.00092    0.00406   -0.03398
 42 Cu    0.00808   -0.00096   -0.01825
 43 Cu    0.00596   -0.00459    0.02779
 44 Cu    0.00070   -0.02935    0.02887
 45 Cu   -0.00290   -0.02391   -0.00276
 46 Cu    0.04055   -0.03411    0.09757
 47 Cu    0.01437   -0.03484   -0.00549
 48 H     0.02266   -0.00409   -0.00069
 49 H     0.02846   -0.00363    0.06514
 50 H    -0.01023    0.01087    0.06534
 51 H     0.12536    0.01926   -0.04223
 52 H    -0.46832    0.27687   -0.46070
 53 H    -0.01256   -0.00386    0.01608
 54 H     0.00106    0.00995    0.00931
 55 H     0.00052   -0.02909    0.06426
 56 H     0.17176   -0.23163    0.19672
 57 H    -0.00714    0.01041    0.00800
 58 H     0.00446    0.01108    0.00116
 59 H    -0.00134   -0.03622   -0.00441
 60 H    -0.00216   -0.01282    0.00165
 61 H    -0.01586   -0.02978    0.00358
 62 H    -0.00997   -0.02629   -0.01306
 63 H     0.04878    0.03764    0.02941
 64 H    -0.00406   -0.02682    0.00926
 65 O     0.00300    0.00452   -0.05750
 66 O    -0.32271    0.40396   -0.27538
 67 O    -0.00535   -0.01879    0.01761
 68 O     0.02467   -0.01011    0.07941
 69 O    -0.02402   -0.00416    0.00473
 70 O     0.00054   -0.06899   -0.00582
 71 O     0.02432    0.00437    0.03651
 72 O    -0.03475   -0.07689   -0.03207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165887    1.482969   14.187949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453877    3.704341   14.194105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735973    1.482633   14.193313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002282    3.713351   14.228741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322887    4.443312   16.287963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024094    2.211224   16.293620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752119    4.435647   16.387939    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450934    2.195853   16.278054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736168    5.925474   14.200862    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020457    8.153612   14.195549    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301219    5.926835   14.198040    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587839    8.158262   14.190372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583645    6.679909   16.276456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306614    8.907490   16.290122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034823    6.681718   16.287263    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304246    1.480536   14.189523    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607650    3.714888   14.211590    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.205639    4.455206   16.349437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595571    2.220794   16.277008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165592    5.930623   14.192386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450881    8.134688   14.210357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733827    8.889507   16.271644    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458680    6.636228   16.364809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165406    8.887538   16.267128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266618    1.230147   20.031250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021513    2.091875   19.101433    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866036    2.068386   20.961849    ( 0.0000,  0.0000,  0.0000)
  51 H      2.938944    4.229719   19.999508    ( 0.0000,  0.0000,  0.0000)
  52 H      2.659102    5.041728   17.453543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620951    3.569965   20.078943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983366    4.666854   19.021522    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512569    1.287202   20.856387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247185    3.411108   20.341284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.460432    5.908827   20.780556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.759486    6.661684   20.964277    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801907    8.748881   20.038839    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008886    8.898092   19.033213    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621843    7.848757   20.428423    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983802    8.491086   18.954093    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689700    5.625972   20.460700    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614552    7.229002   20.550587    ( 0.0000,  0.0000,  0.0000)
  65 O      7.446512    2.111469   19.993086    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912080    4.186543   19.796506    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099617    8.710066   19.910634    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909716    2.122999   21.229865    ( 0.0000,  0.0000,  0.0000)
  69 O      0.065477    6.786089   21.060693    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820984    8.748490   19.990020    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106543    4.457605   19.979173    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160403    6.441113   20.826465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:46  -3.90   +inf  -266.318515    4             
iter:   2  20:46:51  -3.88  -2.88  -266.301759    3             
iter:   3  20:47:56  -4.61  -3.00  -266.276233    3             
iter:   4  20:49:01  -5.06  -3.47  -266.274096    3             
iter:   5  20:50:06  -5.28  -3.79  -266.273528    3             
iter:   6  20:51:11  -6.25  -3.75  -266.273249    2             
iter:   7  20:52:16  -5.48  -3.95  -266.273488    2             
iter:   8  20:53:21  -6.64  -4.04  -266.273294    3             
iter:   9  20:54:26  -6.72  -4.14  -266.273194    2             
iter:  10  20:55:31  -6.79  -4.38  -266.273132    2             
iter:  11  20:56:36  -7.44  -4.70  -266.273123    2             

Converged after 11 iterations.

Dipole moment: (27.891761, 25.701312, -1.152477) |e|*Ang

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

Kinetic:       -609.158976
Potential:     +456.870081
External:        +0.000000
XC:            -124.649230
Entropy (-ST):   -0.542925
Local:          +10.936465
--------------------------
Free energy:   -266.544585
Extrapolated:  -266.273123

Fermi level: -3.27216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55008    0.23539
  0   295     -3.43787    0.20996
  0   296     -3.38875    0.19060
  0   297     -3.28803    0.13490

  1   294     -3.68984    0.24622
  1   295     -3.55908    0.23658
  1   296     -3.50310    0.22741
  1   297     -3.39202    0.19207



Forces in eV/Ang:
  0 Cu    0.01318   -0.00245    0.03901
  1 Cu    0.00381   -0.00782    0.04205
  2 Cu   -0.01347   -0.00094    0.03589
  3 Cu   -0.00311    0.00338    0.04718
  4 Cu    0.03220    0.00501   -0.03691
  5 Cu    0.00487   -0.03264    0.01990
  6 Cu   -0.01096    0.03800    0.10084
  7 Cu   -0.00369   -0.00479   -0.00872
  8 Cu    0.00221   -0.00956   -0.00242
  9 Cu   -0.00089   -0.00161    0.00617
 10 Cu   -0.00061   -0.00730   -0.00590
 11 Cu    0.01057    0.00044   -0.00144
 12 Cu    0.05689   -0.00073   -0.00112
 13 Cu    0.01609   -0.01847   -0.01037
 14 Cu    0.15621   -0.07991   -0.06831
 15 Cu    0.00918   -0.02821   -0.00931
 16 Cu    0.00205   -0.00255    0.02625
 17 Cu    0.00632    0.01214    0.03305
 18 Cu    0.00226   -0.00332    0.05217
 19 Cu   -0.00229    0.01076    0.04398
 20 Cu   -0.00177   -0.00290   -0.00876
 21 Cu    0.01240   -0.02611   -0.01105
 22 Cu   -0.01877   -0.00402   -0.02097
 23 Cu   -0.00149    0.00231    0.00807
 24 Cu    0.00020    0.00278   -0.00328
 25 Cu    0.00750    0.00177   -0.00618
 26 Cu    0.00309   -0.00569   -0.00244
 27 Cu    0.01694   -0.00765   -0.00064
 28 Cu    0.00991   -0.00036   -0.00843
 29 Cu    0.02928   -0.00072   -0.00356
 30 Cu    0.00199    0.00590    0.05568
 31 Cu    0.00003   -0.00703    0.03998
 32 Cu    0.00357    0.00209   -0.02613
 33 Cu   -0.01364    0.00252   -0.05148
 34 Cu    0.00593    0.00487   -0.00644
 35 Cu    0.02868    0.01351    0.02449
 36 Cu    0.03175   -0.02885    0.06831
 37 Cu    0.02409    0.00062   -0.00370
 38 Cu   -0.00348   -0.00449    0.05751
 39 Cu   -0.00233    0.00844    0.05148
 40 Cu    0.00538    0.01388   -0.04693
 41 Cu   -0.00231    0.00443   -0.03136
 42 Cu    0.00616   -0.00006   -0.01372
 43 Cu    0.00396   -0.00380    0.02219
 44 Cu   -0.00020   -0.02838    0.02582
 45 Cu    0.00000   -0.02374   -0.00019
 46 Cu    0.03784   -0.01055    0.07887
 47 Cu    0.01258   -0.03176   -0.00221
 48 H     0.01493    0.00877   -0.00379
 49 H     0.01284   -0.00462    0.02603
 50 H     0.05855    0.00133    0.05170
 51 H    -0.13771    0.02931    0.01261
 52 H    -0.47316    0.28042   -0.43788
 53 H    -0.00311    0.01656    0.01409
 54 H     0.00089    0.01073    0.01520
 55 H    -0.01643   -0.07632    0.05000
 56 H     0.23816   -0.40060    0.31418
 57 H    -0.00590    0.00707    0.00465
 58 H     0.01844    0.01214    0.00033
 59 H    -0.01646   -0.03948   -0.00609
 60 H    -0.00098   -0.01217   -0.01059
 61 H    -0.01589   -0.02812    0.00286
 62 H    -0.00992   -0.02494   -0.01019
 63 H     0.03426    0.01382    0.01441
 64 H     0.01002   -0.04601    0.01334
 65 O     0.02946   -0.00988   -0.01492
 66 O    -0.11332    0.57976   -0.46346
 67 O    -0.00950   -0.01885    0.01318
 68 O    -0.01868    0.04151    0.10802
 69 O    -0.04099   -0.00422    0.00865
 70 O     0.01758   -0.06843    0.00759
 71 O     0.00042   -0.01263    0.02662
 72 O    -0.03193   -0.02576   -0.02209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166047    1.482661   14.188216    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453807    3.704438   14.194423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735851    1.482599   14.193567    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002310    3.713622   14.229419    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325910    4.443320   16.287783    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024825    2.210588   16.293059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757227    4.433042   16.386899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451198    2.195107   16.278199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736034    5.925509   14.201260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.153606   14.195754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301081    5.926871   14.198068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587863    8.158107   14.190333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584962    6.679178   16.276750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307024    8.907123   16.290031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035654    6.681548   16.287527    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304496    1.480728   14.189425    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609012    3.715525   14.213080    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.210331    4.454620   16.355285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596462    2.220977   16.276983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166289    5.930201   14.194836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451042    8.133294   14.211960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733578    8.888548   16.271754    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461137    6.632791   16.370878    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166272    8.885744   16.267216    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265933    1.231123   20.031398    ( 0.0000,  0.0000,  0.0000)
  49 H      7.023321    2.093047   19.099811    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864669    2.069788   20.959379    ( 0.0000,  0.0000,  0.0000)
  51 H      2.942143    4.228895   20.001129    ( 0.0000,  0.0000,  0.0000)
  52 H      2.660943    5.039779   17.448534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619738    3.570676   20.079196    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984047    4.666520   19.021347    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512625    1.288330   20.855668    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248126    3.412359   20.343492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461070    5.909755   20.779380    ( 0.0000,  0.0000,  0.0000)
  58 H      6.760752    6.663563   20.964433    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801929    8.751077   20.038405    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008338    8.900207   19.032287    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622422    7.849328   20.428263    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984057    8.493440   18.954087    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690289    5.628582   20.462441    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614215    7.230864   20.550464    ( 0.0000,  0.0000,  0.0000)
  65 O      7.445854    2.112670   19.991273    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908509    4.190074   19.794292    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099687    8.711643   19.911130    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910613    2.121746   21.232636    ( 0.0000,  0.0000,  0.0000)
  69 O      0.066569    6.787052   21.060203    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820795    8.748161   19.988723    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106417    4.458193   19.979606    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160582    6.442684   20.825349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:51  -4.07   +inf  -266.291296    3             
iter:   2  21:04:56  -4.45  -3.13  -266.285485    3             
iter:   3  21:06:01  -5.16  -3.26  -266.279098    3             
iter:   4  21:07:05  -5.37  -3.61  -266.278327    3             
iter:   5  21:08:10  -5.46  -3.87  -266.278173    3             
iter:   6  21:09:15  -6.21  -3.87  -266.277980    2             
iter:   7  21:10:20  -5.91  -4.09  -266.278010    2             
iter:   8  21:11:25  -6.78  -4.43  -266.278007    2             
iter:   9  21:12:30  -6.54  -4.35  -266.277938    2             
iter:  10  21:13:35  -7.52  -4.51  -266.277922    2             

Converged after 10 iterations.

Dipole moment: (27.739819, 25.754905, -1.152903) |e|*Ang

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

Kinetic:       -609.255124
Potential:     +456.985125
External:        +0.000000
XC:            -124.656705
Entropy (-ST):   -0.542819
Local:          +10.920192
--------------------------
Free energy:   -266.549331
Extrapolated:  -266.277922

Fermi level: -3.27216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54992    0.23536
  0   295     -3.43788    0.20997
  0   296     -3.38909    0.19075
  0   297     -3.28776    0.13473

  1   294     -3.69008    0.24623
  1   295     -3.55908    0.23658
  1   296     -3.50333    0.22746
  1   297     -3.39223    0.19216



Forces in eV/Ang:
  0 Cu    0.01315   -0.00250    0.04014
  1 Cu    0.00374   -0.00775    0.04315
  2 Cu   -0.01352   -0.00091    0.03710
  3 Cu   -0.00328    0.00335    0.04826
  4 Cu    0.03260    0.00507   -0.03430
  5 Cu    0.00505   -0.03410    0.02314
  6 Cu   -0.01012    0.03919    0.10427
  7 Cu   -0.00375   -0.00454   -0.00727
  8 Cu    0.00280   -0.01059   -0.00251
  9 Cu    0.00099   -0.00266    0.00870
 10 Cu    0.00024   -0.00868   -0.00714
 11 Cu    0.01578   -0.00210   -0.00839
 12 Cu    0.05611   -0.00082    0.00786
 13 Cu    0.01804   -0.02147   -0.00199
 14 Cu    0.15169   -0.07667   -0.06477
 15 Cu    0.01158   -0.02838   -0.00293
 16 Cu    0.00207   -0.00237    0.02732
 17 Cu    0.00629    0.01205    0.03420
 18 Cu    0.00225   -0.00324    0.05327
 19 Cu   -0.00226    0.01067    0.04501
 20 Cu   -0.00211   -0.00261   -0.00822
 21 Cu    0.01223   -0.02634   -0.00924
 22 Cu   -0.01737   -0.00377   -0.01563
 23 Cu   -0.00061    0.00147    0.01094
 24 Cu    0.00041    0.00312   -0.00378
 25 Cu    0.00987    0.00201   -0.00557
 26 Cu    0.00359   -0.00667   -0.00128
 27 Cu    0.01819   -0.00811    0.00667
 28 Cu    0.01155   -0.00102   -0.00459
 29 Cu    0.03127   -0.00261    0.00095
 30 Cu    0.00208    0.00579    0.05668
 31 Cu    0.00024   -0.00704    0.04089
 32 Cu    0.00364    0.00209   -0.02524
 33 Cu   -0.01410    0.00238   -0.04849
 34 Cu    0.00630    0.00494   -0.00607
 35 Cu    0.02681    0.01116    0.02025
 36 Cu    0.01455   -0.03450    0.05296
 37 Cu    0.02640   -0.00277    0.00146
 38 Cu   -0.00350   -0.00446    0.05861
 39 Cu   -0.00233    0.00839    0.05263
 40 Cu    0.00616    0.01240   -0.04171
 41 Cu   -0.00277    0.00474   -0.02856
 42 Cu    0.00516    0.00053   -0.00938
 43 Cu    0.00312   -0.00349    0.01786
 44 Cu   -0.00030   -0.02571    0.02128
 45 Cu    0.00318   -0.02485    0.00663
 46 Cu    0.03547    0.00610    0.06492
 47 Cu    0.01090   -0.02952    0.00457
 48 H     0.01180    0.01451   -0.00585
 49 H    -0.00908   -0.00594   -0.02353
 50 H     0.10033   -0.00005    0.04293
 51 H    -0.38383    0.04976    0.05741
 52 H    -0.47622    0.28258   -0.41333
 53 H     0.00539    0.03095    0.01427
 54 H     0.00523    0.00994    0.02789
 55 H    -0.02527   -0.09045    0.04601
 56 H     0.17868   -0.24936    0.20160
 57 H    -0.00575    0.00296    0.00346
 58 H     0.01424    0.00867   -0.00116
 59 H    -0.02359   -0.04311   -0.00571
 60 H    -0.00044   -0.01306   -0.01296
 61 H    -0.01613   -0.02603    0.00406
 62 H    -0.00834   -0.02243    0.00217
 63 H    -0.00106   -0.03358   -0.01374
 64 H     0.01328   -0.05769    0.01313
 65 O     0.04933   -0.01764    0.04455
 66 O     0.21142    0.35667   -0.35985
 67 O    -0.01201   -0.02113    0.00110
 68 O    -0.06479    0.08547    0.08597
 69 O    -0.03648   -0.00140    0.01384
 70 O     0.02518   -0.05960    0.01543
 71 O    -0.02023   -0.02440    0.01478
 72 O     0.00499    0.03922    0.01442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166259    1.482230   14.188516    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453777    3.704525   14.194889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735724    1.482493   14.193807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002500    3.713893   14.230054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329560    4.443313   16.287747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025781    2.209716   16.292500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.763735    4.429749   16.385244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451604    2.194144   16.278447    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735893    5.925525   14.201830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020476    8.153615   14.195962    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301024    5.926931   14.198084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587919    8.157872   14.190303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586595    6.678285   16.277227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307582    8.906678   16.289940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036780    6.681279   16.287916    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304813    1.480982   14.189302    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610615    3.716243   14.214746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.215044    4.453492   16.361531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597616    2.221082   16.277027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167085    5.929704   14.197643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451218    8.131662   14.213746    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733378    8.887365   16.271986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464024    6.629635   16.377470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167267    8.883643   16.267420    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265077    1.232491   20.031507    ( 0.0000,  0.0000,  0.0000)
  49 H      7.025305    2.094411   19.097390    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864370    2.071394   20.956431    ( 0.0000,  0.0000,  0.0000)
  51 H      2.940919    4.228386   20.003974    ( 0.0000,  0.0000,  0.0000)
  52 H      2.662796    5.037633   17.443057    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618433    3.571876   20.079532    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984915    4.666183   19.021282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512246    1.288669   20.854776    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251079    3.410428   20.348344    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461817    5.910840   20.777958    ( 0.0000,  0.0000,  0.0000)
  58 H      6.762516    6.665835   20.964587    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801650    8.753522   20.037847    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007676    8.902698   19.030987    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623072    7.850007   20.428082    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984336    8.496192   18.954145    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690838    5.631351   20.464267    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614024    7.232671   20.550375    ( 0.0000,  0.0000,  0.0000)
  65 O      7.445426    2.113852   19.989754    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907427    4.197615   19.788381    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099655    8.713501   19.911721    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910817    2.121510   21.236067    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067569    6.788129   21.059793    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820862    8.747933   19.987440    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106008    4.458546   19.980061    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160834    6.445366   20.824337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:14  -3.93   +inf  -266.291766    3             
iter:   2  21:21:18  -4.98  -3.32  -266.289285    3             
iter:   3  21:22:23  -5.39  -3.45  -266.287462    3             
iter:   4  21:23:28  -4.63  -3.52  -266.285642    3             
iter:   5  21:24:33  -5.70  -3.70  -266.284459    2             
iter:   6  21:25:38  -5.39  -3.87  -266.284201    3             
iter:   7  21:26:43  -6.40  -4.11  -266.284082    3             
iter:   8  21:27:48  -6.46  -4.16  -266.283996    2             
iter:   9  21:28:53  -6.24  -4.23  -266.284005    3             
iter:  10  21:29:58  -7.43  -4.37  -266.283973    2             

Converged after 10 iterations.

Dipole moment: (27.572192, 25.809127, -1.146749) |e|*Ang

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

Kinetic:       -609.895241
Potential:     +457.456539
External:        +0.000000
XC:            -124.466953
Entropy (-ST):   -0.542835
Local:          +10.893099
--------------------------
Free energy:   -266.555391
Extrapolated:  -266.283973

Fermi level: -3.26826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54584    0.23534
  0   295     -3.43429    0.21007
  0   296     -3.38558    0.19093
  0   297     -3.28375    0.13466

  1   294     -3.68623    0.24623
  1   295     -3.55508    0.23656
  1   296     -3.49968    0.22751
  1   297     -3.38843    0.19221



Forces in eV/Ang:
  0 Cu    0.01279   -0.00256    0.03762
  1 Cu    0.00360   -0.00734    0.04052
  2 Cu   -0.01306   -0.00112    0.03463
  3 Cu   -0.00333    0.00341    0.04562
  4 Cu    0.03284    0.00570   -0.03446
  5 Cu    0.00527   -0.03594    0.02466
  6 Cu   -0.00869    0.04152    0.10592
  7 Cu   -0.00445   -0.00378   -0.00883
  8 Cu    0.00312   -0.01155   -0.00374
  9 Cu    0.00209   -0.00433    0.00690
 10 Cu    0.00104   -0.01051   -0.00947
 11 Cu    0.02266   -0.00499   -0.01792
 12 Cu    0.05586   -0.00256    0.00267
 13 Cu    0.02277   -0.02796   -0.00318
 14 Cu    0.13362   -0.06701   -0.06072
 15 Cu    0.01371   -0.03251   -0.00760
 16 Cu    0.00226   -0.00244    0.02518
 17 Cu    0.00647    0.01156    0.03195
 18 Cu    0.00213   -0.00316    0.05074
 19 Cu   -0.00236    0.01034    0.04219
 20 Cu   -0.00207   -0.00335   -0.01000
 21 Cu    0.01212   -0.02685   -0.00978
 22 Cu   -0.01510   -0.00385   -0.01113
 23 Cu    0.00060    0.00118    0.00996
 24 Cu    0.00077    0.00340   -0.00465
 25 Cu    0.01340    0.00186   -0.00591
 26 Cu    0.00470   -0.00784   -0.00038
 27 Cu    0.01740   -0.00575   -0.00004
 28 Cu    0.01401   -0.00102   -0.01024
 29 Cu    0.03655   -0.00109   -0.00781
 30 Cu    0.00199    0.00560    0.05386
 31 Cu    0.00037   -0.00650    0.03824
 32 Cu    0.00438    0.00245   -0.02701
 33 Cu   -0.01472    0.00331   -0.04723
 34 Cu    0.00743    0.00485   -0.00620
 35 Cu    0.02428    0.00855    0.01267
 36 Cu    0.00154   -0.03579    0.02541
 37 Cu    0.02653   -0.00933   -0.00453
 38 Cu   -0.00353   -0.00431    0.05671
 39 Cu   -0.00243    0.00819    0.05046
 40 Cu    0.00762    0.00962   -0.03763
 41 Cu   -0.00428    0.00448   -0.02772
 42 Cu    0.00330    0.00145   -0.00669
 43 Cu    0.00125   -0.00282    0.00912
 44 Cu   -0.00088   -0.02207    0.01425
 45 Cu    0.00776   -0.02385    0.00161
 46 Cu    0.03071    0.01781    0.03892
 47 Cu    0.00752   -0.02542   -0.00087
 48 H     0.01844    0.00351   -0.00536
 49 H    -0.01254   -0.00605   -0.03506
 50 H     0.06773    0.00862    0.05343
 51 H    -0.33000    0.07101    0.02833
 52 H    -0.47514    0.28226   -0.39165
 53 H     0.00301    0.02326    0.01798
 54 H     0.01141    0.00929    0.03599
 55 H    -0.01578   -0.05255    0.06320
 56 H     0.04830    0.10259   -0.05949
 57 H    -0.00896    0.00472    0.00602
 58 H    -0.01122    0.00331   -0.00370
 59 H    -0.01484   -0.04616   -0.00377
 60 H    -0.00096   -0.01536   -0.00119
 61 H    -0.01602   -0.02165    0.00581
 62 H    -0.00675   -0.01944    0.01411
 63 H    -0.02915   -0.06521   -0.03594
 64 H    -0.00246   -0.04125    0.00397
 65 O     0.03198   -0.01128    0.06402
 66 O     0.29630   -0.08500   -0.00458
 67 O    -0.01160   -0.02461   -0.00713
 68 O    -0.06268    0.07835    0.00162
 69 O    -0.00650   -0.00279    0.01780
 70 O     0.01492   -0.04140    0.01140
 71 O    -0.01698   -0.01583    0.01276
 72 O     0.05111    0.05618    0.05493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166540    1.481642   14.188835    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453811    3.704579   14.195504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735603    1.482278   14.193993    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002966    3.714131   14.230519    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333941    4.443267   16.287798    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027065    2.208478   16.291911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.771706    4.425750   16.382816    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452205    2.192867   16.278745    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735761    5.925511   14.202592    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020505    8.153641   14.196161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301110    5.927015   14.198077    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588027    8.157527   14.190291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588590    6.677233   16.277818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308350    8.906137   16.289758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038330    6.680915   16.288332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305220    1.481311   14.189140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612464    3.717021   14.216509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219603    4.451711   16.367853    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599078    2.220996   16.277052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167975    5.929126   14.200751    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451408    8.129798   14.215644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733303    8.885939   16.272277    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467347    6.626979   16.384305    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168365    8.881243   16.267672    ( 0.0000,  0.0000,  0.0000)
  48 H      0.264143    1.234159   20.031570    ( 0.0000,  0.0000,  0.0000)
  49 H      7.027437    2.095981   19.093903    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864875    2.073369   20.953150    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935186    4.228563   20.007894    ( 0.0000,  0.0000,  0.0000)
  52 H      2.664481    5.035355   17.437093    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616980    3.573546   20.080032    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986097    4.665842   19.021487    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511493    1.288594   20.853993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254629    3.409687   20.352619    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462637    5.912130   20.776304    ( 0.0000,  0.0000,  0.0000)
  58 H      6.764502    6.668493   20.964706    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801129    8.756170   20.037171    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006864    8.905574   19.029411    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623779    7.850833   20.427914    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984652    8.499404   18.954451    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690967    5.633856   20.465886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613771    7.234598   20.550209    ( 0.0000,  0.0000,  0.0000)
  65 O      7.445077    2.115095   19.988857    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910396    4.203868   19.782921    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099499    8.715605   19.912319    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910225    2.122391   21.239168    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068852    6.789317   21.059541    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821090    8.748010   19.986123    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105313    4.458739   19.980544    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161811    6.449565   20.824001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:38  -3.85   +inf  -266.294040    4             
iter:   2  21:37:43  -5.27  -3.43  -266.291250    3             
iter:   3  21:38:47  -4.64  -3.51  -266.288522    3             
iter:   4  21:39:52  -5.01  -3.48  -266.286624    3             
iter:   5  21:40:57  -5.45  -3.54  -266.285563    3             
iter:   6  21:42:02  -5.34  -3.81  -266.285027    3             
iter:   7  21:43:07  -5.84  -3.97  -266.284792    3             
iter:   8  21:44:12  -6.43  -4.04  -266.284717    2             
iter:   9  21:45:17  -6.26  -4.16  -266.284744    2             
iter:  10  21:46:22  -6.78  -4.42  -266.284730    2             
iter:  11  21:47:27  -7.20  -4.60  -266.284724    2             
iter:  12  21:48:32  -8.00  -4.66  -266.284726    2             

Converged after 12 iterations.

Dipole moment: (27.358312, 25.862627, -1.143829) |e|*Ang

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

Kinetic:       -611.147255
Potential:     +458.385286
External:        +0.000000
XC:            -124.153888
Entropy (-ST):   -0.542841
Local:          +10.902552
--------------------------
Free energy:   -266.556147
Extrapolated:  -266.284726

Fermi level: -3.26501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54227    0.23530
  0   295     -3.43132    0.21017
  0   296     -3.38251    0.19101
  0   297     -3.28034    0.13456

  1   294     -3.68297    0.24623
  1   295     -3.55186    0.23657
  1   296     -3.49655    0.22754
  1   297     -3.38547    0.19234



Forces in eV/Ang:
  0 Cu    0.01325   -0.00237    0.04077
  1 Cu    0.00367   -0.00856    0.04370
  2 Cu   -0.01355   -0.00090    0.03769
  3 Cu   -0.00333    0.00217    0.04861
  4 Cu    0.03338    0.00474   -0.03005
  5 Cu    0.00572   -0.03797    0.02866
  6 Cu   -0.00788    0.04118    0.10957
  7 Cu   -0.00386   -0.00446   -0.00677
  8 Cu    0.00470   -0.01298   -0.00523
  9 Cu    0.00756   -0.00690    0.01023
 10 Cu    0.00306   -0.01108   -0.00946
 11 Cu    0.02917   -0.00910   -0.02485
 12 Cu    0.05369   -0.00456    0.00933
 13 Cu    0.02610   -0.03058   -0.00241
 14 Cu    0.11098   -0.05285   -0.04541
 15 Cu    0.01872   -0.03091   -0.00561
 16 Cu    0.00189   -0.00231    0.02795
 17 Cu    0.00594    0.01299    0.03467
 18 Cu    0.00253   -0.00327    0.05374
 19 Cu   -0.00203    0.01166    0.04532
 20 Cu   -0.00309   -0.00141   -0.00893
 21 Cu    0.01145   -0.02589   -0.00608
 22 Cu   -0.01412   -0.00284   -0.00490
 23 Cu    0.00466   -0.00060    0.01280
 24 Cu    0.00182    0.00311   -0.00629
 25 Cu    0.01349    0.00180   -0.00447
 26 Cu    0.00403   -0.00806   -0.00097
 27 Cu    0.01848   -0.00817    0.00645
 28 Cu    0.01472   -0.00210   -0.00939
 29 Cu    0.03747   -0.00668   -0.00306
 30 Cu    0.00200    0.00560    0.05685
 31 Cu    0.00028   -0.00803    0.04098
 32 Cu    0.00371    0.00146   -0.02583
 33 Cu   -0.01455    0.00141   -0.04306
 34 Cu    0.00686    0.00382   -0.00679
 35 Cu    0.02024    0.00440    0.00757
 36 Cu    0.00043   -0.03478    0.01247
 37 Cu    0.02720   -0.01193    0.00147
 38 Cu   -0.00358   -0.00463    0.05904
 39 Cu   -0.00222    0.00941    0.05325
 40 Cu    0.00800    0.00951   -0.03151
 41 Cu   -0.00353    0.00561   -0.02356
 42 Cu    0.00346    0.00222   -0.00082
 43 Cu    0.00154   -0.00242    0.00464
 44 Cu    0.00038   -0.01707    0.00803
 45 Cu    0.01183   -0.02336    0.00592
 46 Cu    0.03064    0.01710    0.02776
 47 Cu    0.00795   -0.02158    0.00470
 48 H     0.03112   -0.01650   -0.00410
 49 H     0.00947   -0.00648    0.01528
 50 H    -0.02649    0.01612    0.08794
 51 H     0.06230    0.08587   -0.08871
 52 H    -0.47175    0.28199   -0.37659
 53 H    -0.00990   -0.00726    0.02056
 54 H     0.01281    0.01174    0.02870
 55 H     0.00953    0.01496    0.09601
 56 H    -0.03018    0.33889   -0.24947
 57 H    -0.01508    0.00899    0.01053
 58 H    -0.04057   -0.00204   -0.00771
 59 H     0.00797   -0.05255   -0.00262
 60 H    -0.00104   -0.02313    0.01861
 61 H    -0.01722   -0.01826    0.00615
 62 H    -0.00716   -0.02301    0.01286
 63 H    -0.01530   -0.04201   -0.03414
 64 H    -0.02281   -0.00635   -0.00938
 65 O    -0.01692    0.00363    0.01003
 66 O    -0.02460   -0.36376    0.32472
 67 O    -0.00813   -0.02824   -0.00924
 68 O     0.00963    0.00108   -0.09245
 69 O     0.02697   -0.00664    0.01739
 70 O    -0.01002   -0.02811   -0.00928
 71 O     0.00710    0.01607    0.01018
 72 O     0.05790   -0.00639    0.05584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166931    1.480852   14.189148    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454010    3.704550   14.196346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735520    1.481933   14.194111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003851    3.714272   14.230684    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339131    4.443145   16.288052    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028786    2.206774   16.291288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.781086    4.421124   16.379570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453116    2.191257   16.279138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735708    5.925431   14.203627    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020567    8.153677   14.196319    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301362    5.927126   14.198068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588186    8.157046   14.190282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591025    6.675956   16.278642    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309372    8.905459   16.289472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040388    6.680346   16.288867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305717    1.481712   14.188914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614526    3.717799   14.218289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.223969    4.449193   16.374037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600901    2.220640   16.277140    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168981    5.928458   14.204135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451637    8.127747   14.217555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733444    8.884247   16.272695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471172    6.624895   16.391218    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169589    8.878563   16.268057    ( 0.0000,  0.0000,  0.0000)
  48 H      0.263357    1.235847   20.031593    ( 0.0000,  0.0000,  0.0000)
  49 H      7.030092    2.097767   19.090016    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864796    2.075916   20.950114    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930453    4.229814   20.011223    ( 0.0000,  0.0000,  0.0000)
  52 H      2.665958    5.032923   17.430693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615132    3.575270   20.080776    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987684    4.665542   19.021922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510720    1.289126   20.853936    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257666    3.414219   20.353046    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463435    5.913725   20.774467    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766262    6.671515   20.964722    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800686    8.758911   20.036373    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005869    8.908753   19.027838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624510    7.851848   20.427786    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984989    8.503050   18.955042    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690843    5.636418   20.467294    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613099    7.237189   20.549742    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444079    2.116649   19.987817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912827    4.204237   19.783194    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099243    8.717906   19.912894    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909864    2.123346   21.240407    ( 0.0000,  0.0000,  0.0000)
  69 O      0.070994    6.790568   21.059476    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821103    8.748592   19.984427    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104666    4.459264   19.981041    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163746    6.454523   20.824465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:43  -4.03   +inf  -266.289034    3             
iter:   2  21:55:48  -5.32  -3.50  -266.287865    3             
iter:   3  21:56:53  -5.83  -3.56  -266.287540    2             
iter:   4  21:57:58  -5.39  -3.64  -266.287065    3             
iter:   5  21:59:03  -5.82  -3.83  -266.286563    3             
iter:   6  22:00:08  -6.11  -3.97  -266.286397    3             
iter:   7  22:01:13  -6.17  -4.20  -266.286377    3             
iter:   8  22:02:18  -6.61  -4.30  -266.286337    2             
iter:   9  22:03:23  -6.99  -4.54  -266.286371    2             
iter:  10  22:04:28  -7.44  -4.66  -266.286400    2             

Converged after 10 iterations.

Dipole moment: (27.055129, 25.919671, -1.146518) |e|*Ang

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

Kinetic:       -611.724018
Potential:     +458.816756
External:        +0.000000
XC:            -124.016625
Entropy (-ST):   -0.542817
Local:          +10.908896
--------------------------
Free energy:   -266.557809
Extrapolated:  -266.286400

Fermi level: -3.26662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54348    0.23524
  0   295     -3.43329    0.21028
  0   296     -3.38455    0.19120
  0   297     -3.28169    0.13440

  1   294     -3.68480    0.24624
  1   295     -3.55349    0.23657
  1   296     -3.49847    0.22760
  1   297     -3.38730    0.19243



Forces in eV/Ang:
  0 Cu    0.01289   -0.00216    0.04122
  1 Cu    0.00378   -0.00856    0.04391
  2 Cu   -0.01347   -0.00085    0.03845
  3 Cu   -0.00371    0.00202    0.04923
  4 Cu    0.03240    0.00497   -0.02685
  5 Cu    0.00545   -0.04041    0.03308
  6 Cu   -0.00510    0.04276    0.11262
  7 Cu   -0.00425   -0.00424   -0.00547
  8 Cu    0.00562   -0.01345   -0.00572
  9 Cu    0.00882   -0.00822    0.00808
 10 Cu    0.00335   -0.01270   -0.00963
 11 Cu    0.03448   -0.01262   -0.03360
 12 Cu    0.04868   -0.00706    0.01084
 13 Cu    0.02908   -0.03668    0.00044
 14 Cu    0.06631   -0.02866   -0.02713
 15 Cu    0.02174   -0.03287   -0.00553
 16 Cu    0.00231   -0.00243    0.02836
 17 Cu    0.00627    0.01285    0.03562
 18 Cu    0.00222   -0.00329    0.05432
 19 Cu   -0.00191    0.01162    0.04555
 20 Cu   -0.00258   -0.00139   -0.00783
 21 Cu    0.01071   -0.02535   -0.00343
 22 Cu   -0.01032   -0.00251    0.00286
 23 Cu    0.00481   -0.00014    0.01120
 24 Cu    0.00214    0.00211   -0.00563
 25 Cu    0.01667    0.00268   -0.00357
 26 Cu    0.00588   -0.00888    0.00112
 27 Cu    0.01843   -0.00507    0.00715
 28 Cu    0.01657   -0.00339   -0.00752
 29 Cu    0.03925   -0.00563   -0.00372
 30 Cu    0.00227    0.00565    0.05682
 31 Cu    0.00050   -0.00793    0.04132
 32 Cu    0.00493    0.00118   -0.02465
 33 Cu   -0.01451    0.00188   -0.03786
 34 Cu    0.00931    0.00034   -0.00677
 35 Cu    0.01904   -0.00016   -0.00209
 36 Cu    0.00059   -0.02810   -0.00807
 37 Cu    0.02735   -0.01935    0.00315
 38 Cu   -0.00369   -0.00451    0.06043
 39 Cu   -0.00269    0.00939    0.05455
 40 Cu    0.00968    0.00642   -0.02331
 41 Cu   -0.00568    0.00520   -0.01859
 42 Cu    0.00100    0.00342    0.00748
 43 Cu    0.00203   -0.00127   -0.00526
 44 Cu   -0.00009   -0.01225    0.00071
 45 Cu    0.01699   -0.02084    0.00702
 46 Cu    0.02462    0.01514    0.00824
 47 Cu    0.00576   -0.01517    0.00590
 48 H     0.03187   -0.01747   -0.00126
 49 H     0.02774   -0.00471    0.05360
 50 H    -0.07895    0.01299    0.10624
 51 H     0.34315    0.07283   -0.15291
 52 H    -0.46017    0.27708   -0.36810
 53 H    -0.01712   -0.02559    0.02274
 54 H     0.01113    0.01570    0.00947
 55 H     0.02735    0.04951    0.11178
 56 H    -0.01661    0.26806   -0.20254
 57 H    -0.01115   -0.00019    0.00966
 58 H    -0.03675   -0.00107   -0.00668
 59 H     0.02348   -0.05505   -0.00168
 60 H     0.00050   -0.02334    0.02219
 61 H    -0.01716   -0.01705    0.00894
 62 H    -0.00972   -0.02647   -0.00300
 63 H     0.03562    0.02656   -0.00189
 64 H    -0.01918    0.01067   -0.00993
 65 O    -0.03522    0.00021   -0.02607
 66 O    -0.33089   -0.24352    0.33027
 67 O    -0.00207   -0.02197    0.00693
 68 O     0.05016   -0.03560   -0.12814
 69 O     0.01720    0.00300    0.01892
 70 O    -0.03171   -0.01837   -0.00544
 71 O     0.03432    0.02738    0.02806
 72 O    -0.00354   -0.09834    0.01660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167473    1.479823   14.189438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454416    3.704398   14.197402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735486    1.481408   14.194136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005324    3.714233   14.230326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345160    4.442889   16.288565    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031070    2.204411   16.290665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.791339    4.416189   16.375484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454444    2.189231   16.279644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735750    5.925290   14.204944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020670    8.153698   14.196439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301870    5.927289   14.198067    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588441    8.156389   14.190307    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593969    6.674477   16.279743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310724    8.904589   16.289085    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043069    6.679558   16.289537    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306360    1.482135   14.188605    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616801    3.718488   14.219890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228135    4.445963   16.379654    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603135    2.219820   16.277316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170130    5.927705   14.207639    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451905    8.125575   14.219324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733940    8.882310   16.273261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475459    6.623426   16.397822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170917    8.875696   16.268604    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262810    1.237524   20.031616    ( 0.0000,  0.0000,  0.0000)
  49 H      7.033692    2.099810   19.086431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863053    2.079087   20.947815    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932079    4.232152   20.012688    ( 0.0000,  0.0000,  0.0000)
  52 H      2.667273    5.030254   17.423791    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612673    3.576709   20.081864    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989734    4.665380   19.022307    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510267    1.291006   20.855117    ( 0.0000,  0.0000,  0.0000)
  56 H      4.260456    3.423644   20.349721    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464269    5.915494   20.772426    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767814    6.674980   20.964638    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800619    8.761646   20.035449    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004679    8.912244   19.026345    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625236    7.853058   20.427779    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985283    8.507070   18.955680    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691394    5.640325   20.469057    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611979    7.240830   20.548915    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442037    2.118495   19.985944    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908746    4.200172   19.790142    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098969    8.720506   19.913755    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910511    2.123742   21.238834    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073932    6.792068   21.059674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820452    8.749851   19.982368    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104574    4.460387   19.981933    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165657    6.458611   20.825130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:07  -3.65   +inf  -266.331180    4             
iter:   2  22:12:12  -4.04  -2.92  -266.313728    3             
iter:   3  22:13:17  -4.64  -3.04  -266.298270    3             
iter:   4  22:14:22  -4.87  -3.34  -266.294542    3             
iter:   5  22:15:27  -5.03  -3.61  -266.293356    3             
iter:   6  22:16:31  -6.03  -3.65  -266.292878    2             
iter:   7  22:17:36  -5.18  -3.85  -266.293250    2             
iter:   8  22:18:41  -6.21  -3.90  -266.292839    3             
iter:   9  22:19:46  -6.11  -4.04  -266.292671    2             
iter:  10  22:20:51  -6.54  -4.33  -266.292632    2             
iter:  11  22:21:56  -7.02  -4.47  -266.292604    2             
iter:  12  22:23:01  -7.01  -4.62  -266.292601    2             
iter:  13  22:24:06  -7.30  -4.56  -266.292610    2             
iter:  14  22:25:11  -8.01  -4.82  -266.292609    2             

Converged after 14 iterations.

Dipole moment: (26.659536, 25.970988, -1.152180) |e|*Ang

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

Kinetic:       -610.704694
Potential:     +458.015059
External:        +0.000000
XC:            -124.257619
Entropy (-ST):   -0.542794
Local:          +10.926042
--------------------------
Free energy:   -266.564006
Extrapolated:  -266.292609

Fermi level: -3.27154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54818    0.23521
  0   295     -3.43857    0.21040
  0   296     -3.39022    0.19154
  0   297     -3.28633    0.13422

  1   294     -3.68961    0.24624
  1   295     -3.55858    0.23659
  1   296     -3.50370    0.22766
  1   297     -3.39231    0.19247



Forces in eV/Ang:
  0 Cu    0.01238   -0.00296    0.04107
  1 Cu    0.00321   -0.00714    0.04412
  2 Cu   -0.01280   -0.00163    0.03841
  3 Cu   -0.00359    0.00283    0.04895
  4 Cu    0.03332    0.00580   -0.02725
  5 Cu    0.00580   -0.04246    0.03366
  6 Cu   -0.00340    0.04500    0.11284
  7 Cu   -0.00370   -0.00385   -0.00650
  8 Cu    0.00452   -0.01382   -0.00779
  9 Cu    0.01337   -0.01390    0.00180
 10 Cu    0.00770   -0.01247   -0.01104
 11 Cu    0.04369   -0.01743   -0.04137
 12 Cu    0.04557   -0.01432    0.00615
 13 Cu    0.03519   -0.03961   -0.00385
 14 Cu    0.02202   -0.00586   -0.00962
 15 Cu    0.02577   -0.03512   -0.00735
 16 Cu    0.00196   -0.00155    0.02875
 17 Cu    0.00632    0.01174    0.03554
 18 Cu    0.00212   -0.00249    0.05398
 19 Cu   -0.00226    0.01045    0.04561
 20 Cu   -0.00322   -0.00197   -0.00959
 21 Cu    0.01111   -0.02476   -0.00415
 22 Cu   -0.00965   -0.00236    0.00539
 23 Cu    0.01295   -0.00148    0.00315
 24 Cu    0.00548    0.00231   -0.00841
 25 Cu    0.01757   -0.00023   -0.00439
 26 Cu    0.00489   -0.00721   -0.00031
 27 Cu    0.01669   -0.00380    0.00460
 28 Cu    0.01877   -0.00351   -0.01178
 29 Cu    0.04470   -0.00647   -0.00973
 30 Cu    0.00209    0.00459    0.05752
 31 Cu    0.00088   -0.00662    0.04120
 32 Cu    0.00482    0.00082   -0.02576
 33 Cu   -0.01455    0.00191   -0.03753
 34 Cu    0.01111   -0.00158   -0.00794
 35 Cu    0.01260   -0.00645   -0.00984
 36 Cu    0.00728   -0.02092   -0.02284
 37 Cu    0.02540   -0.02321    0.00151
 38 Cu   -0.00324   -0.00379    0.06009
 39 Cu   -0.00242    0.00817    0.05402
 40 Cu    0.00999    0.00394   -0.02114
 41 Cu   -0.00507    0.00418   -0.01901
 42 Cu    0.00094    0.00358    0.00888
 43 Cu   -0.00140   -0.00098   -0.01657
 44 Cu    0.00049   -0.00426   -0.00688
 45 Cu    0.02177   -0.01634    0.00451
 46 Cu    0.01966    0.00336   -0.00815
 47 Cu    0.00574   -0.00807    0.00435
 48 H     0.01816    0.00657   -0.00091
 49 H     0.00854   -0.00625    0.02455
 50 H    -0.00697   -0.01243    0.08655
 51 H     0.12711    0.03088   -0.06655
 52 H    -0.44734    0.27142   -0.36269
 53 H     0.00019   -0.00487    0.01825
 54 H     0.00566    0.01624    0.00737
 55 H     0.01891    0.00323    0.08477
 56 H     0.04490   -0.05034    0.03454
 57 H    -0.00253   -0.01983    0.00662
 58 H     0.00155   -0.00094   -0.00130
 59 H     0.00757   -0.05791   -0.00017
 60 H     0.00401   -0.02253    0.01188
 61 H    -0.01806   -0.02040    0.01408
 62 H    -0.01171   -0.03085   -0.00958
 63 H     0.05726    0.03845    0.01129
 64 H     0.02506   -0.03033    0.01039
 65 O     0.01216   -0.02408    0.01086
 66 O    -0.17510    0.15277   -0.02734
 67 O     0.00080   -0.01224    0.01187
 68 O     0.00162    0.02490   -0.05049
 69 O    -0.03411    0.01601    0.01837
 70 O    -0.02025   -0.02007    0.01498
 71 O     0.01303    0.00323    0.02933
 72 O    -0.07574   -0.07440   -0.02185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168168    1.478512   14.189642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455151    3.703963   14.198543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735608    1.480678   14.194000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007715    3.713864   14.229137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352111    4.442308   16.289269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034162    2.201195   16.289936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801702    4.411369   16.370506    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456349    2.186664   16.280235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736090    5.925066   14.206393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020897    8.153701   14.196441    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302706    5.927448   14.198050    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588787    8.155562   14.190325    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597459    6.672795   16.281100    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312508    8.903488   16.288460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046612    6.678503   16.290235    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307205    1.482538   14.188154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619170    3.718931   14.221087    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232271    4.442096   16.384272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605800    2.218362   16.277538    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171358    5.926861   14.210998    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452231    8.123444   14.220732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734968    8.880198   16.273924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480170    6.622369   16.403675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172363    8.872783   16.269282    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262320    1.239693   20.031634    ( 0.0000,  0.0000,  0.0000)
  49 H      7.037952    2.102078   19.082638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860961    2.082437   20.946128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936275    4.234972   20.013865    ( 0.0000,  0.0000,  0.0000)
  52 H      2.668291    5.027337   17.416069    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609872    3.578265   20.083281    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992236    4.665413   19.022640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510022    1.293429   20.857295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264428    3.431879   20.347024    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465312    5.917015   20.770119    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769934    6.678953   20.964556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800639    8.764189   20.034416    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003334    8.916049   19.024745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625889    7.854353   20.428067    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985451    8.511325   18.956240    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693242    5.646048   20.471507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611290    7.244720   20.548124    ( 0.0000,  0.0000,  0.0000)
  65 O      7.439895    2.120126   19.983945    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900291    4.199847   19.796912    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098724    8.723600   19.915075    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911225    2.124903   21.235669    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076633    6.794140   21.060199    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819254    8.751718   19.980351    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104636    4.461670   19.983383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165940    6.462135   20.825201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:03  -3.56   +inf  -266.361559    4             
iter:   2  22:28:08  -3.67  -2.76  -266.338342    3             
iter:   3  22:29:13  -4.36  -2.88  -266.296931    3             
iter:   4  22:30:18  -4.91  -3.30  -266.292484    3             
iter:   5  22:31:23  -5.01  -3.60  -266.291475    3             
iter:   6  22:32:27  -5.71  -3.56  -266.290873    3             
iter:   7  22:33:32  -5.14  -3.74  -266.291122    3             
iter:   8  22:34:37  -6.18  -3.83  -266.290735    3             
iter:   9  22:35:42  -6.58  -3.97  -266.290589    2             
iter:  10  22:36:47  -7.10  -4.24  -266.290554    2             
iter:  11  22:37:52  -6.30  -4.22  -266.290457    2             
iter:  12  22:38:57  -7.45  -4.34  -266.290454    2             

Converged after 12 iterations.

Dipole moment: (26.253232, 25.996657, -1.153027) |e|*Ang

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

Kinetic:       -609.454835
Potential:     +457.062810
External:        +0.000000
XC:            -124.565268
Entropy (-ST):   -0.542702
Local:          +10.938190
--------------------------
Free energy:   -266.561805
Extrapolated:  -266.290454

Fermi level: -3.27316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54973    0.23520
  0   295     -3.44071    0.21058
  0   296     -3.39237    0.19178
  0   297     -3.28786    0.13417

  1   294     -3.69096    0.24623
  1   295     -3.56054    0.23663
  1   296     -3.50556    0.22771
  1   297     -3.39409    0.19254



Forces in eV/Ang:
  0 Cu    0.01240   -0.00192    0.03775
  1 Cu    0.00342   -0.00765    0.04037
  2 Cu   -0.01296   -0.00075    0.03533
  3 Cu   -0.00380    0.00217    0.04581
  4 Cu    0.03208    0.00527   -0.02703
  5 Cu    0.00591   -0.04422    0.03452
  6 Cu    0.00021    0.04513    0.11036
  7 Cu   -0.00374   -0.00348   -0.00846
  8 Cu    0.00580   -0.01231   -0.00711
  9 Cu    0.01609   -0.01544   -0.00140
 10 Cu    0.00906   -0.01231   -0.00881
 11 Cu    0.04392   -0.01982   -0.04156
 12 Cu    0.03296   -0.01806    0.00140
 13 Cu    0.03405   -0.03700   -0.00840
 14 Cu   -0.02446    0.01929    0.00877
 15 Cu    0.02933   -0.03373   -0.01337
 16 Cu    0.00203   -0.00245    0.02539
 17 Cu    0.00623    0.01221    0.03260
 18 Cu    0.00220   -0.00333    0.05091
 19 Cu   -0.00201    0.01096    0.04216
 20 Cu   -0.00284   -0.00135   -0.01108
 21 Cu    0.01031   -0.02353   -0.00375
 22 Cu   -0.00604   -0.00226    0.01007
 23 Cu    0.01434   -0.00218    0.00009
 24 Cu    0.00602    0.00053   -0.00672
 25 Cu    0.01924   -0.00120   -0.00169
 26 Cu    0.00696   -0.00695    0.00176
 27 Cu    0.01609   -0.00131    0.00251
 28 Cu    0.02009   -0.00693   -0.01289
 29 Cu    0.04257   -0.00713   -0.01299
 30 Cu    0.00221    0.00542    0.05375
 31 Cu    0.00083   -0.00715    0.03755
 32 Cu    0.00595    0.00060   -0.02758
 33 Cu   -0.01355    0.00142   -0.03499
 34 Cu    0.01406   -0.00721   -0.00779
 35 Cu    0.01242   -0.01198   -0.01664
 36 Cu    0.01708   -0.00713   -0.03837
 37 Cu    0.02541   -0.02742   -0.00395
 38 Cu   -0.00340   -0.00462    0.05779
 39 Cu   -0.00265    0.00860    0.05156
 40 Cu    0.01129    0.00129   -0.01614
 41 Cu   -0.00643    0.00379   -0.01652
 42 Cu   -0.00057    0.00393    0.01602
 43 Cu    0.00063   -0.00083   -0.02573
 44 Cu    0.00132    0.00115   -0.01087
 45 Cu    0.02580   -0.01496   -0.00123
 46 Cu    0.01327   -0.01106   -0.02455
 47 Cu    0.00666   -0.00238    0.00121
 48 H     0.01012    0.01741   -0.00096
 49 H    -0.01071   -0.00721   -0.01569
 50 H     0.10805   -0.03848    0.04711
 51 H    -0.37212    0.00413    0.08633
 52 H    -0.43094    0.26486   -0.35832
 53 H     0.02158    0.03014    0.01195
 54 H     0.00553    0.01103    0.02981
 55 H    -0.00456   -0.07303    0.04010
 56 H     0.04711   -0.22868    0.17117
 57 H    -0.00712   -0.00770    0.01072
 58 H     0.02362   -0.00110    0.00280
 59 H    -0.03011   -0.05843    0.00075
 60 H     0.00438   -0.02081    0.00834
 61 H    -0.01673   -0.01696    0.01626
 62 H    -0.01058   -0.02684    0.00892
 63 H     0.00513   -0.04098   -0.02427
 64 H     0.04766   -0.05765    0.01869
 65 O     0.04561   -0.03480    0.05643
 66 O     0.33950    0.37264   -0.35741
 67 O    -0.00349   -0.02054   -0.00943
 68 O    -0.07373    0.11785    0.06442
 69 O    -0.05325   -0.00779    0.00634
 70 O     0.02545   -0.03325    0.02526
 71 O    -0.03786   -0.02095    0.00012
 72 O    -0.04389    0.05230    0.00137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168202    1.478468   14.189626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455217    3.703902   14.198538    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735642    1.480641   14.193976    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007891    3.713790   14.228970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352228    4.442233   16.289283    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034306    2.201046   16.289897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801527    4.411497   16.370364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456470    2.186573   16.280226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736150    5.925053   14.206398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020922    8.153689   14.196425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302775    5.927444   14.198058    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588813    8.155531   14.190330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597554    6.672770   16.281136    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312591    8.903430   16.288408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046761    6.678453   16.290228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307253    1.482510   14.188125    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619183    3.718862   14.220980    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232319    4.442045   16.384023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605877    2.218227   16.277520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171379    5.926846   14.210926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452246    8.123476   14.220644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735083    8.880175   16.273914    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480220    6.622374   16.403461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172388    8.872803   16.269289    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262312    1.239824   20.031632    ( 0.0000,  0.0000,  0.0000)
  49 H      7.037992    2.102108   19.082446    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861375    2.082365   20.946104    ( 0.0000,  0.0000,  0.0000)
  51 H      2.934645    4.234979   20.014449    ( 0.0000,  0.0000,  0.0000)
  52 H      2.668287    5.027254   17.415903    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609893    3.578428   20.083320    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992328    4.665431   19.022735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509967    1.293212   20.857314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264667    3.430952   20.347651    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465328    5.917016   20.770093    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770126    6.679045   20.964574    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800496    8.764130   20.034401    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003305    8.916103   19.024716    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625873    7.854372   20.428138    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985427    8.511367   18.956306    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693267    5.646050   20.471482    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611461    7.244640   20.548166    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440026    2.120036   19.984117    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901600    4.201469   19.795503    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098708    8.723644   19.915073    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910916    2.125448   21.235843    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076506    6.794145   21.060215    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819340    8.751748   19.980404    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104445    4.461600   19.983376    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165772    6.462549   20.825193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:07  -4.89   +inf  -266.296065    3             
iter:   2  22:46:12  -5.66  -3.63  -266.293806    3             
iter:   3  22:47:17  -5.69  -4.01  -266.293273    3             
iter:   4  22:48:22  -6.47  -4.03  -266.293173    2             
iter:   5  22:49:27  -6.34  -4.19  -266.292994    2             
iter:   6  22:50:32  -6.95  -4.57  -266.292945    3             
iter:   7  22:51:37  -6.76  -4.65  -266.292988    2             
iter:   8  22:52:42  -7.98  -4.71  -266.292971    2             

Converged after 8 iterations.

Dipole moment: (26.257197, 25.994195, -1.155514) |e|*Ang

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

Kinetic:       -610.258893
Potential:     +457.770922
External:        +0.000000
XC:            -124.436983
Entropy (-ST):   -0.542605
Local:          +10.903285
--------------------------
Free energy:   -266.564273
Extrapolated:  -266.292971

Fermi level: -3.27446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55079    0.23517
  0   295     -3.44190    0.21054
  0   296     -3.39351    0.19171
  0   297     -3.28903    0.13409

  1   294     -3.69243    0.24623
  1   295     -3.56187    0.23664
  1   296     -3.50672    0.22768
  1   297     -3.39549    0.19259



Forces in eV/Ang:
  0 Cu    0.01176   -0.00318    0.03945
  1 Cu    0.00298   -0.00674    0.04205
  2 Cu   -0.01245   -0.00201    0.03708
  3 Cu   -0.00391    0.00313    0.04752
  4 Cu    0.03176    0.00628   -0.02440
  5 Cu    0.00580   -0.04466    0.03716
  6 Cu    0.00029    0.04613    0.11299
  7 Cu   -0.00395   -0.00400   -0.00509
  8 Cu    0.00574   -0.01247   -0.00517
  9 Cu    0.01653   -0.01557   -0.00230
 10 Cu    0.00946   -0.01221   -0.00698
 11 Cu    0.04386   -0.01903   -0.03961
 12 Cu    0.03540   -0.01741    0.00592
 13 Cu    0.03547   -0.03692   -0.00189
 14 Cu   -0.01882    0.01580    0.01533
 15 Cu    0.02865   -0.03469   -0.00642
 16 Cu    0.00225   -0.00132    0.02706
 17 Cu    0.00685    0.01133    0.03452
 18 Cu    0.00156   -0.00214    0.05281
 19 Cu   -0.00243    0.01009    0.04401
 20 Cu   -0.00266   -0.00249   -0.00782
 21 Cu    0.01014   -0.02297   -0.00140
 22 Cu   -0.00568   -0.00174    0.01259
 23 Cu    0.01545   -0.00238   -0.00051
 24 Cu    0.00620   -0.00018   -0.00502
 25 Cu    0.01921   -0.00133   -0.00018
 26 Cu    0.00723   -0.00766    0.00351
 27 Cu    0.01679   -0.00091    0.00728
 28 Cu    0.02131   -0.00844   -0.00753
 29 Cu    0.04415   -0.00589   -0.00808
 30 Cu    0.00233    0.00425    0.05568
 31 Cu    0.00135   -0.00616    0.03946
 32 Cu    0.00640   -0.00011   -0.02374
 33 Cu   -0.01303    0.00252   -0.03189
 34 Cu    0.01430   -0.00782   -0.00551
 35 Cu    0.01300   -0.01134   -0.01444
 36 Cu    0.01471   -0.00792   -0.03472
 37 Cu    0.02583   -0.02744    0.00290
 38 Cu   -0.00299   -0.00339    0.05963
 39 Cu   -0.00285    0.00777    0.05337
 40 Cu    0.01160    0.00017   -0.01340
 41 Cu   -0.00681    0.00244   -0.01360
 42 Cu   -0.00062    0.00439    0.01857
 43 Cu    0.00017   -0.00057   -0.02523
 44 Cu    0.00132    0.00039   -0.00900
 45 Cu    0.02561   -0.01729    0.00606
 46 Cu    0.01295   -0.00747   -0.02157
 47 Cu    0.00642   -0.00476    0.00677
 48 H     0.01562    0.00872    0.00100
 49 H    -0.00804   -0.00800    0.00239
 50 H     0.07949   -0.03532    0.05570
 51 H    -0.24388    0.00202    0.05507
 52 H    -0.43218    0.26526   -0.35142
 53 H     0.01923    0.01840    0.01392
 54 H     0.00638    0.01172    0.02597
 55 H     0.00093   -0.05452    0.04539
 56 H     0.02046   -0.16674    0.12593
 57 H    -0.00850   -0.00621    0.01427
 58 H     0.01229   -0.00394    0.00287
 59 H    -0.02355   -0.05816    0.00253
 60 H     0.00495   -0.02198    0.01367
 61 H    -0.01695   -0.01673    0.01709
 62 H    -0.01050   -0.02914    0.00693
 63 H     0.00517   -0.03864   -0.02193
 64 H     0.03412   -0.04467    0.01382
 65 O     0.03539   -0.02530    0.03838
 66 O     0.21845    0.28662   -0.25832
 67 O    -0.00219   -0.01844   -0.00791
 68 O    -0.05376    0.09885    0.03364
 69 O    -0.04061   -0.00363    0.00349
 70 O     0.01538   -0.02374    0.02211
 71 O    -0.01967   -0.00970    0.00569
 72 O    -0.03155    0.02547    0.00655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168269    1.478379   14.189605    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455353    3.703779   14.198524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735713    1.480567   14.193936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008247    3.713643   14.228639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352477    4.442084   16.289334    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034606    2.200746   16.289849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801198    4.411739   16.370112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456709    2.186383   16.280241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736278    5.925027   14.206404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020973    8.153661   14.196400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302913    5.927434   14.198079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588867    8.155467   14.190349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597748    6.672721   16.281232    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312766    8.903306   16.288329    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047069    6.678358   16.290237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307352    1.482450   14.188078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619213    3.718726   14.220775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232408    4.441940   16.383539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606033    2.217954   16.277517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171419    5.926816   14.210783    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452274    8.123537   14.220474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735316    8.880117   16.273928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480318    6.622400   16.403045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172438    8.872831   16.269330    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262321    1.240049   20.031637    ( 0.0000,  0.0000,  0.0000)
  49 H      7.038082    2.102163   19.082145    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862080    2.082231   20.946101    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931953    4.234983   20.015481    ( 0.0000,  0.0000,  0.0000)
  52 H      2.668248    5.027102   17.415581    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609928    3.578703   20.083408    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992516    4.665471   19.022909    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509881    1.292859   20.857378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265024    3.429367   20.348707    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465352    5.917025   20.770059    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770460    6.679216   20.964610    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800239    8.764008   20.034378    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003251    8.916202   19.024684    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625841    7.854410   20.428285    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985379    8.511439   18.956429    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693318    5.646062   20.471441    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611744    7.244538   20.548230    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440245    2.119899   19.984381    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903678    4.204345   19.793119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098683    8.723742   19.915076    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910385    2.126460   21.236051    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076307    6.794173   21.060233    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819468    8.751852   19.980497    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104145    4.461512   19.983389    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165488    6.463258   20.825200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:40  -4.57   +inf  -266.304892    3             
iter:   2  22:57:45  -4.62  -3.24  -266.301666    3             
iter:   3  22:58:50  -5.37  -3.36  -266.296792    3             
iter:   4  22:59:55  -5.36  -3.83  -266.295796    3             
iter:   5  23:01:00  -5.97  -3.98  -266.295697    2             
iter:   6  23:02:05  -6.39  -4.07  -266.295500    3             
iter:   7  23:03:10  -6.18  -4.41  -266.295414    2             
iter:   8  23:04:15  -7.41  -4.31  -266.295410    2             

Converged after 8 iterations.

Dipole moment: (26.259568, 25.991395, -1.150452) |e|*Ang

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

Kinetic:       -609.930669
Potential:     +457.407282
External:        +0.000000
XC:            -124.395137
Entropy (-ST):   -0.542772
Local:          +10.894500
--------------------------
Free energy:   -266.566796
Extrapolated:  -266.295410

Fermi level: -3.27127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54772    0.23518
  0   295     -3.43891    0.21061
  0   296     -3.39030    0.19170
  0   297     -3.28611    0.13426

  1   294     -3.68891    0.24622
  1   295     -3.55872    0.23664
  1   296     -3.50351    0.22768
  1   297     -3.39221    0.19255



Forces in eV/Ang:
  0 Cu    0.01233   -0.00270    0.03819
  1 Cu    0.00346   -0.00723    0.04046
  2 Cu   -0.01292   -0.00147    0.03580
  3 Cu   -0.00390    0.00274    0.04611
  4 Cu    0.03204    0.00585   -0.02878
  5 Cu    0.00595   -0.04431    0.03297
  6 Cu    0.00044    0.04541    0.10793
  7 Cu   -0.00356   -0.00399   -0.00988
  8 Cu    0.00626   -0.01198   -0.00830
  9 Cu    0.01711   -0.01502   -0.00390
 10 Cu    0.00951   -0.01153   -0.00945
 11 Cu    0.04147   -0.01782   -0.03864
 12 Cu    0.03300   -0.01747   -0.00299
 13 Cu    0.03262   -0.03272   -0.00889
 14 Cu   -0.01594    0.01318    0.01165
 15 Cu    0.02935   -0.03257   -0.01312
 16 Cu    0.00223   -0.00189    0.02581
 17 Cu    0.00635    0.01166    0.03305
 18 Cu    0.00216   -0.00267    0.05112
 19 Cu   -0.00200    0.01050    0.04255
 20 Cu   -0.00282   -0.00207   -0.01193
 21 Cu    0.01046   -0.02277   -0.00527
 22 Cu   -0.00619   -0.00183    0.00857
 23 Cu    0.01543   -0.00298   -0.00185
 24 Cu    0.00605   -0.00060   -0.00802
 25 Cu    0.01848   -0.00187   -0.00235
 26 Cu    0.00729   -0.00775    0.00006
 27 Cu    0.01705   -0.00217   -0.00221
 28 Cu    0.02069   -0.00876   -0.01630
 29 Cu    0.04223   -0.00725   -0.01636
 30 Cu    0.00223    0.00470    0.05417
 31 Cu    0.00086   -0.00662    0.03799
 32 Cu    0.00601   -0.00003   -0.02855
 33 Cu   -0.01311    0.00203   -0.03624
 34 Cu    0.01384   -0.00778   -0.00904
 35 Cu    0.01326   -0.01060   -0.01572
 36 Cu    0.01726   -0.00684   -0.03932
 37 Cu    0.02613   -0.02511   -0.00627
 38 Cu   -0.00357   -0.00399    0.05797
 39 Cu   -0.00277    0.00821    0.05172
 40 Cu    0.01109    0.00073   -0.01751
 41 Cu   -0.00611    0.00276   -0.01743
 42 Cu   -0.00024    0.00415    0.01470
 43 Cu    0.00073   -0.00078   -0.02647
 44 Cu    0.00169   -0.00019   -0.01030
 45 Cu    0.02403   -0.01782   -0.00340
 46 Cu    0.01322   -0.01012   -0.02674
 47 Cu    0.00830   -0.00590   -0.00331
 48 H     0.02283   -0.00298    0.00272
 49 H     0.00161   -0.00727    0.02429
 50 H     0.03373   -0.02681    0.06911
 51 H    -0.04433    0.00970   -0.00203
 52 H    -0.43284    0.26543   -0.35095
 53 H     0.01130    0.00383    0.01577
 54 H     0.00693    0.01262    0.01741
 55 H     0.00935   -0.02368    0.05841
 56 H    -0.01122   -0.05575    0.04220
 57 H    -0.01135   -0.00114    0.01690
 58 H    -0.00587   -0.00545    0.00184
 59 H    -0.01242   -0.05760    0.00309
 60 H     0.00484   -0.02204    0.01717
 61 H    -0.01604   -0.01462    0.01605
 62 H    -0.01094   -0.03028    0.00225
 63 H     0.00786   -0.02924   -0.01970
 64 H     0.01300   -0.01766    0.00392
 65 O     0.01564   -0.01414    0.01991
 66 O     0.05457    0.15813   -0.10602
 67 O    -0.00052   -0.02108    0.00153
 68 O    -0.02568    0.06834   -0.00078
 69 O    -0.02000   -0.00677    0.00447
 70 O     0.00246   -0.01955    0.02200
 71 O    -0.00178    0.00047    0.01776
 72 O    -0.01081   -0.00978    0.01834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168376    1.478244   14.189559    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455564    3.703591   14.198488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735823    1.480457   14.193866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008783    3.713424   14.228136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352855    4.441855   16.289375    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035054    2.200308   16.289754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.800718    4.412091   16.369727    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457079    2.186100   16.280243    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736476    5.924985   14.206403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021051    8.153616   14.196349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303121    5.927417   14.198105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588952    8.155366   14.190363    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598049    6.672641   16.281339    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313033    8.903112   16.288172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047537    6.678209   16.290217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307502    1.482357   14.187991    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619263    3.718523   14.220460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232554    4.441784   16.382783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606278    2.217549   16.277478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171482    5.926770   14.210555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452319    8.123626   14.220213    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735663    8.880018   16.273917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480471    6.622432   16.402387    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172524    8.872862   16.269352    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262390    1.240310   20.031658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.038276    2.102250   19.081847    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862851    2.082076   20.946192    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929192    4.235024   20.016685    ( 0.0000,  0.0000,  0.0000)
  52 H      2.668154    5.026885   17.415076    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609933    3.579017   20.083558    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992809    4.665538   19.023124    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509808    1.292525   20.857562    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265334    3.427669   20.349774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465370    5.917069   20.770031    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770848    6.679462   20.964662    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799918    8.763819   20.034352    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003169    8.916347   19.024668    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625794    7.854479   20.428509    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985301    8.511534   18.956589    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693411    5.646133   20.471395    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612037    7.244553   20.548265    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440452    2.119767   19.984648    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905706    4.207879   19.790500    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098656    8.723881   19.915133    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909766    2.127806   21.236113    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076139    6.794210   21.060261    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819571    8.752051   19.980635    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103824    4.461457   19.983487    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165190    6.464091   20.825288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:13  -4.53   +inf  -266.302430    3             
iter:   2  23:09:18  -5.25  -3.41  -266.298446    3             
iter:   3  23:10:23  -5.41  -3.69  -266.297649    3             
iter:   4  23:11:28  -5.60  -3.64  -266.296553    3             
iter:   5  23:12:33  -5.71  -3.91  -266.296108    3             
iter:   6  23:13:38  -6.14  -4.19  -266.295944    3             
iter:   7  23:14:43  -6.25  -4.33  -266.295986    2             
iter:   8  23:15:48  -7.59  -4.39  -266.295950    2             

Converged after 8 iterations.

Dipole moment: (26.254940, 25.987050, -1.148458) |e|*Ang

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

Kinetic:       -610.939089
Potential:     +458.235677
External:        +0.000000
XC:            -124.213521
Entropy (-ST):   -0.542690
Local:          +10.892328
--------------------------
Free energy:   -266.567295
Extrapolated:  -266.295950

Fermi level: -3.26985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54625    0.23517
  0   295     -3.43747    0.21060
  0   296     -3.38868    0.19161
  0   297     -3.28457    0.13418

  1   294     -3.68761    0.24622
  1   295     -3.55740    0.23666
  1   296     -3.50198    0.22766
  1   297     -3.39087    0.19258



Forces in eV/Ang:
  0 Cu    0.01140   -0.00248    0.03521
  1 Cu    0.00277   -0.00690    0.03787
  2 Cu   -0.01209   -0.00140    0.03276
  3 Cu   -0.00391    0.00293    0.04335
  4 Cu    0.03161    0.00532   -0.02587
  5 Cu    0.00589   -0.04366    0.03602
  6 Cu    0.00078    0.04479    0.11094
  7 Cu   -0.00385   -0.00336   -0.00572
  8 Cu    0.00514   -0.01184   -0.00513
  9 Cu    0.01611   -0.01593   -0.00461
 10 Cu    0.01009   -0.01184   -0.00710
 11 Cu    0.03952   -0.01790   -0.03377
 12 Cu    0.03307   -0.01765   -0.00327
 13 Cu    0.03298   -0.03231   -0.00796
 14 Cu   -0.00883    0.00818    0.01153
 15 Cu    0.02678   -0.03438   -0.01232
 16 Cu    0.00235   -0.00211    0.02272
 17 Cu    0.00714    0.01150    0.03000
 18 Cu    0.00128   -0.00289    0.04839
 19 Cu   -0.00264    0.01025    0.03952
 20 Cu   -0.00248   -0.00186   -0.00783
 21 Cu    0.01021   -0.02321   -0.00231
 22 Cu   -0.00566   -0.00235    0.01159
 23 Cu    0.01560   -0.00231   -0.00189
 24 Cu    0.00679    0.00040   -0.00442
 25 Cu    0.01888   -0.00162    0.00050
 26 Cu    0.00731   -0.00638    0.00407
 27 Cu    0.01656    0.00053   -0.00093
 28 Cu    0.02158   -0.00875   -0.01303
 29 Cu    0.04254   -0.00378   -0.01502
 30 Cu    0.00232    0.00494    0.05157
 31 Cu    0.00155   -0.00622    0.03550
 32 Cu    0.00667    0.00039   -0.02409
 33 Cu   -0.01246    0.00160   -0.03278
 34 Cu    0.01463   -0.00920   -0.00557
 35 Cu    0.01405   -0.01144   -0.01209
 36 Cu    0.01402   -0.00728   -0.03638
 37 Cu    0.02577   -0.02581   -0.00493
 38 Cu   -0.00282   -0.00410    0.05533
 39 Cu   -0.00294    0.00797    0.04868
 40 Cu    0.01147    0.00091   -0.01452
 41 Cu   -0.00668    0.00284   -0.01427
 42 Cu   -0.00027    0.00348    0.01787
 43 Cu   -0.00007   -0.00031   -0.02464
 44 Cu    0.00131    0.00026   -0.00621
 45 Cu    0.02394   -0.01862   -0.00139
 46 Cu    0.01169   -0.00639   -0.02399
 47 Cu    0.00728   -0.00658   -0.00099
 48 H     0.02967   -0.01450    0.00375
 49 H     0.01072   -0.00690    0.04408
 50 H    -0.01445   -0.01700    0.08296
 51 H     0.15147    0.02210   -0.06169
 52 H    -0.43507    0.26637   -0.34793
 53 H     0.00287   -0.01039    0.01693
 54 H     0.00709    0.01305    0.01044
 55 H     0.01844    0.01060    0.07262
 56 H    -0.04427    0.06940   -0.05285
 57 H    -0.01385    0.00299    0.01866
 58 H    -0.02559   -0.00688    0.00026
 59 H    -0.00015   -0.05695    0.00328
 60 H     0.00472   -0.02239    0.02117
 61 H    -0.01502   -0.01231    0.01419
 62 H    -0.01151   -0.03105   -0.00155
 63 H     0.01083   -0.01816   -0.01756
 64 H    -0.00771    0.00917   -0.00626
 65 O    -0.00306   -0.00253    0.00039
 66 O    -0.10281    0.00838    0.05677
 67 O     0.00052   -0.02377    0.00700
 68 O     0.00477    0.03165   -0.03726
 69 O     0.00093   -0.00790    0.00502
 70 O    -0.01006   -0.01619    0.01865
 71 O     0.01382    0.01187    0.02573
 72 O     0.01116   -0.04525    0.02850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168514    1.478063   14.189507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455844    3.703332   14.198424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735975    1.480308   14.193779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009492    3.713130   14.227483    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353364    4.441546   16.289405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035656    2.199730   16.289617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.800117    4.412529   16.369211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457566    2.185711   16.280237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736748    5.924933   14.206392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021161    8.153557   14.196294    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303403    5.927393   14.198150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589067    8.155236   14.190397    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598454    6.672546   16.281466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313400    8.902846   16.287958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048168    6.678026   16.290175    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307709    1.482221   14.187886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619338    3.718248   14.220055    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232743    4.441574   16.381771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606609    2.217005   16.277413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171562    5.926711   14.210252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452378    8.123746   14.219882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736126    8.879872   16.273892    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480670    6.622492   16.401500    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172641    8.872891   16.269368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262559    1.240542   20.031702    ( 0.0000,  0.0000,  0.0000)
  49 H      7.038629    2.102368   19.081666    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863412    2.081956   20.946461    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927492    4.235177   20.017718    ( 0.0000,  0.0000,  0.0000)
  52 H      2.667994    5.026600   17.414397    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609861    3.579287   20.083778    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993212    4.665637   19.023340    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509801    1.292410   20.857947    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265402    3.426580   20.350299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465366    5.917171   20.770021    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771176    6.679775   20.964719    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799604    8.763562   20.034324    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003060    8.916534   19.024692    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625738    7.854591   20.428801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985190    8.511647   18.956763    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693563    5.646326   20.471353    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612221    7.244841   20.548213    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440539    2.119707   19.984807    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906773    4.211221   19.788582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098635    8.724045   19.915276    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909235    2.129280   21.235813    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076122    6.794249   21.060301    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819579    8.752363   19.980798    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103569    4.461504   19.983718    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165004    6.464843   20.825516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:51  -4.62   +inf  -266.298975    3             
iter:   2  23:21:56  -5.52  -3.58  -266.296898    3             
iter:   3  23:23:01  -5.67  -3.73  -266.296166    3             
iter:   4  23:24:06  -5.49  -3.91  -266.295515    3             
iter:   5  23:25:11  -5.98  -4.06  -266.295376    3             
iter:   6  23:26:16  -6.37  -4.29  -266.295235    3             
iter:   7  23:27:21  -6.19  -4.40  -266.295254    2             
iter:   8  23:28:26  -7.26  -4.47  -266.295217    2             
iter:   9  23:29:31  -6.80  -4.53  -266.295186    2             
iter:  10  23:30:36  -6.98  -4.67  -266.295185    2             
iter:  11  23:31:41  -7.76  -4.80  -266.295193    2             

Converged after 11 iterations.

Dipole moment: (26.233326, 25.984291, -1.147326) |e|*Ang

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

Kinetic:       -611.247528
Potential:     +458.446014
External:        +0.000000
XC:            -124.130766
Entropy (-ST):   -0.542714
Local:          +10.908444
--------------------------
Free energy:   -266.566550
Extrapolated:  -266.295193

Fermi level: -3.26798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54446    0.23519
  0   295     -3.43558    0.21059
  0   296     -3.38660    0.19151
  0   297     -3.28280    0.13424

  1   294     -3.68556    0.24622
  1   295     -3.55573    0.23668
  1   296     -3.49996    0.22763
  1   297     -3.38903    0.19260



Forces in eV/Ang:
  0 Cu    0.01204   -0.00261    0.03925
  1 Cu    0.00312   -0.00731    0.04188
  2 Cu   -0.01259   -0.00148    0.03685
  3 Cu   -0.00383    0.00266    0.04731
  4 Cu    0.03178    0.00524   -0.02712
  5 Cu    0.00620   -0.04391    0.03417
  6 Cu    0.00104    0.04430    0.10795
  7 Cu   -0.00363   -0.00403   -0.00737
  8 Cu    0.00648   -0.01055   -0.00560
  9 Cu    0.01747   -0.01487   -0.00358
 10 Cu    0.01045   -0.01038   -0.00628
 11 Cu    0.03577   -0.01621   -0.02809
 12 Cu    0.02867   -0.01813    0.00214
 13 Cu    0.02946   -0.02549   -0.00416
 14 Cu    0.00135    0.00231    0.01232
 15 Cu    0.02764   -0.03122   -0.00863
 16 Cu    0.00218   -0.00195    0.02688
 17 Cu    0.00663    0.01191    0.03422
 18 Cu    0.00176   -0.00274    0.05256
 19 Cu   -0.00231    0.01065    0.04384
 20 Cu   -0.00256   -0.00206   -0.00928
 21 Cu    0.01049   -0.02235   -0.00337
 22 Cu   -0.00613   -0.00186    0.00989
 23 Cu    0.01565   -0.00380   -0.00177
 24 Cu    0.00608   -0.00063   -0.00554
 25 Cu    0.01779   -0.00336    0.00023
 26 Cu    0.00769   -0.00712    0.00184
 27 Cu    0.01636   -0.00266    0.00509
 28 Cu    0.02029   -0.00852   -0.00649
 29 Cu    0.03983   -0.00701   -0.00845
 30 Cu    0.00218    0.00477    0.05558
 31 Cu    0.00112   -0.00666    0.03929
 32 Cu    0.00652   -0.00037   -0.02589
 33 Cu   -0.01212    0.00145   -0.03419
 34 Cu    0.01371   -0.00871   -0.00618
 35 Cu    0.01463   -0.01039   -0.01010
 36 Cu    0.01256   -0.00836   -0.03013
 37 Cu    0.02609   -0.02157    0.00086
 38 Cu   -0.00314   -0.00404    0.05930
 39 Cu   -0.00279    0.00834    0.05303
 40 Cu    0.01115    0.00091   -0.01623
 41 Cu   -0.00608    0.00262   -0.01549
 42 Cu    0.00034    0.00370    0.01745
 43 Cu    0.00123   -0.00140   -0.02434
 44 Cu    0.00248   -0.00090   -0.00562
 45 Cu    0.02264   -0.01873    0.00362
 46 Cu    0.01268   -0.00665   -0.01846
 47 Cu    0.01020   -0.00691    0.00496
 48 H     0.03266   -0.02052    0.00313
 49 H     0.01404   -0.00674    0.05154
 50 H    -0.04694   -0.00871    0.09141
 51 H     0.26674    0.03666   -0.10371
 52 H    -0.43632    0.26732   -0.34700
 53 H    -0.00293   -0.01802    0.01549
 54 H     0.00631    0.01241    0.00773
 55 H     0.02467    0.03645    0.08249
 56 H    -0.06689    0.16996   -0.13075
 57 H    -0.01443    0.00311    0.01780
 58 H    -0.03955   -0.00799   -0.00164
 59 H     0.00938   -0.05620    0.00269
 60 H     0.00469   -0.02330    0.02406
 61 H    -0.01441   -0.01164    0.01179
 62 H    -0.01173   -0.03143   -0.00231
 63 H     0.01273   -0.00951   -0.01696
 64 H    -0.01835    0.02273   -0.01250
 65 O    -0.01287    0.00429   -0.01165
 66 O    -0.19614   -0.12669    0.18701
 67 O     0.00005   -0.02625    0.00544
 68 O     0.03268   -0.00930   -0.06191
 69 O     0.01412   -0.00435    0.00468
 70 O    -0.01829   -0.01735    0.01152
 71 O     0.01695    0.02177    0.02316
 72 O     0.02450   -0.06735    0.02909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168689    1.477849   14.189448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456193    3.703013   14.198337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736169    1.480132   14.193681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010340    3.712776   14.226721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353969    4.441160   16.289458    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036377    2.199066   16.289467    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799457    4.413015   16.368581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458164    2.185245   16.280247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737085    5.924864   14.206368    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021295    8.153482   14.196227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303746    5.927353   14.198214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589214    8.155076   14.190436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598953    6.672418   16.281647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313850    8.902516   16.287731    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048931    6.677794   16.290152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307962    1.482047   14.187760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619439    3.717913   14.219580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232966    4.441311   16.380566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607021    2.216363   16.277360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171665    5.926634   14.209882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452457    8.123888   14.219493    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736685    8.879682   16.273886    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480917    6.622574   16.400440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172805    8.872917   16.269416    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262838    1.240711   20.031765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.039145    2.102516   19.081638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863588    2.081916   20.946941    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927444    4.235519   20.018348    ( 0.0000,  0.0000,  0.0000)
  52 H      2.667786    5.026237   17.413567    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609683    3.579472   20.084053    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993712    4.665760   19.023542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509893    1.292648   20.858573    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265106    3.426641   20.349862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465339    5.917328   20.770021    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771367    6.680143   20.964770    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799349    8.763243   20.034291    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002925    8.916753   19.024773    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625679    7.854747   20.429141    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985048    8.511773   18.956947    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693780    5.646680   20.471320    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612247    7.245460   20.548044    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440459    2.119750   19.984796    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906407    4.213594   19.788074    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098615    8.724215   19.915488    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908948    2.130629   21.235033    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076321    6.794310   21.060351    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819450    8.752768   19.980944    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103391    4.461703   19.984055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164997    6.465389   20.825876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:24  -5.11   +inf  -266.297377    3             
iter:   2  23:34:29  -5.39  -3.62  -266.296514    3             
iter:   3  23:35:34  -6.11  -3.76  -266.295736    2             
iter:   4  23:36:39  -6.45  -4.16  -266.295612    3             
iter:   5  23:37:44  -6.62  -4.44  -266.295613    3             
iter:   6  23:38:49  -7.56  -4.47  -266.295591    2             

Converged after 6 iterations.

Dipole moment: (26.191490, 25.983364, -1.146793) |e|*Ang

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

Kinetic:       -611.313109
Potential:     +458.493680
External:        +0.000000
XC:            -124.120685
Entropy (-ST):   -0.542676
Local:          +10.915861
--------------------------
Free energy:   -266.566929
Extrapolated:  -266.295591

Fermi level: -3.26680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54312    0.23516
  0   295     -3.43433    0.21057
  0   296     -3.38528    0.19145
  0   297     -3.28164    0.13426

  1   294     -3.68426    0.24621
  1   295     -3.55470    0.23670
  1   296     -3.49861    0.22759
  1   297     -3.38791    0.19262



Forces in eV/Ang:
  0 Cu    0.01226   -0.00261    0.04168
  1 Cu    0.00313   -0.00776    0.04357
  2 Cu   -0.01298   -0.00129    0.03945
  3 Cu   -0.00403    0.00259    0.04961
  4 Cu    0.03150    0.00487   -0.02688
  5 Cu    0.00618   -0.04394    0.03432
  6 Cu    0.00140    0.04346    0.10703
  7 Cu   -0.00356   -0.00482   -0.00691
  8 Cu    0.00742   -0.00926   -0.00700
  9 Cu    0.01785   -0.01362   -0.00502
 10 Cu    0.00999   -0.00899   -0.00620
 11 Cu    0.02930   -0.01336   -0.02120
 12 Cu    0.02144   -0.01762    0.00876
 13 Cu    0.02302   -0.01626    0.00312
 14 Cu    0.01436   -0.00662    0.01682
 15 Cu    0.02777   -0.02769   -0.00242
 16 Cu    0.00223   -0.00179    0.02857
 17 Cu    0.00654    0.01231    0.03688
 18 Cu    0.00159   -0.00270    0.05492
 19 Cu   -0.00219    0.01102    0.04648
 20 Cu   -0.00248   -0.00182   -0.00836
 21 Cu    0.01058   -0.02144   -0.00258
 22 Cu   -0.00644   -0.00126    0.00990
 23 Cu    0.01533   -0.00405   -0.00357
 24 Cu    0.00509   -0.00157   -0.00716
 25 Cu    0.01564   -0.00438   -0.00073
 26 Cu    0.00794   -0.00728   -0.00108
 27 Cu    0.01378   -0.00470    0.00988
 28 Cu    0.01741   -0.00706    0.00044
 29 Cu    0.03549   -0.00910   -0.00195
 30 Cu    0.00234    0.00467    0.05799
 31 Cu    0.00132   -0.00720    0.04118
 32 Cu    0.00700   -0.00134   -0.02546
 33 Cu   -0.01122    0.00078   -0.03429
 34 Cu    0.01215   -0.00826   -0.00706
 35 Cu    0.01416   -0.00857   -0.00761
 36 Cu    0.01213   -0.00856   -0.01854
 37 Cu    0.02432   -0.01537    0.00728
 38 Cu   -0.00303   -0.00409    0.06160
 39 Cu   -0.00285    0.00842    0.05575
 40 Cu    0.01075    0.00136   -0.01605
 41 Cu   -0.00564    0.00271   -0.01488
 42 Cu    0.00081    0.00378    0.01799
 43 Cu    0.00170   -0.00125   -0.02447
 44 Cu    0.00304   -0.00184   -0.00471
 45 Cu    0.01944   -0.01734    0.00939
 46 Cu    0.01343   -0.00786   -0.00964
 47 Cu    0.01327   -0.00749    0.00984
 48 H     0.03188   -0.01820    0.00257
 49 H     0.01185   -0.00590    0.04197
 50 H    -0.05017   -0.00408    0.09281
 51 H     0.26334    0.04875   -0.10724
 52 H    -0.43855    0.26817   -0.34663
 53 H    -0.00422   -0.01604    0.01536
 54 H     0.00790    0.01158    0.01044
 55 H     0.02490    0.04539    0.08626
 56 H    -0.07698    0.21383   -0.16303
 57 H    -0.01164   -0.00231    0.01555
 58 H    -0.04116   -0.00773   -0.00148
 59 H     0.01176   -0.05619    0.00294
 60 H     0.00422   -0.02245    0.02552
 61 H    -0.01378   -0.01190    0.01171
 62 H    -0.01221   -0.03035    0.00033
 63 H     0.01375   -0.00393   -0.01619
 64 H    -0.01381    0.01783   -0.01079
 65 O    -0.00411    0.00736   -0.00658
 66 O    -0.18125   -0.16056    0.21056
 67 O    -0.00023   -0.02260    0.00664
 68 O     0.02868   -0.01706   -0.05890
 69 O     0.01252    0.00313    0.00652
 70 O    -0.01736   -0.01858    0.01235
 71 O     0.01410    0.02422    0.02267
 72 O     0.02948   -0.06711    0.02731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168904    1.477611   14.189372    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456605    3.702647   14.198216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736398    1.479940   14.193574    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011283    3.712382   14.225890    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354620    4.440705   16.289574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037170    2.198378   16.289349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798809    4.413499   16.367876    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458866    2.184730   16.280310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737483    5.924781   14.206317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021447    8.153386   14.196139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304133    5.927292   14.198288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589391    8.154887   14.190460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599524    6.672248   16.281909    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314359    8.902135   16.287535    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049790    6.677504   16.290189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308251    1.481839   14.187608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619563    3.717533   14.219057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233222    4.440996   16.379255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607499    2.215667   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     1.171792    5.926541   14.209446    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452556    8.124045   14.219053    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737315    8.879460   16.273933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481214    6.622668   16.399268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173030    8.872937   16.269523    ( 0.0000,  0.0000,  0.0000)
  48 H      0.263218    1.240836   20.031842    ( 0.0000,  0.0000,  0.0000)
  49 H      7.039802    2.102697   19.081695    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863388    2.081977   20.947629    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928912    4.236115   20.018583    ( 0.0000,  0.0000,  0.0000)
  52 H      2.667533    5.025787   17.412594    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609399    3.579589   20.084379    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994315    4.665901   19.023750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510077    1.293273   20.859445    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264399    3.428043   20.348322    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465305    5.917502   20.770020    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771422    6.680563   20.964819    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799165    8.762860   20.034256    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002764    8.917002   19.024915    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625620    7.854943   20.429529    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984871    8.511915   18.957156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694063    5.647220   20.471296    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612156    7.246357   20.547778    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440277    2.119907   19.984660    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904796    4.214871   19.789020    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098596    8.724415   19.915772    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908863    2.131820   21.233819    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076712    6.794438   21.060422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819200    8.753248   19.981081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103263    4.462059   19.984491    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165188    6.465743   20.826350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:33  -4.99   +inf  -266.299248    3             
iter:   2  23:45:38  -5.31  -3.56  -266.298645    3             
iter:   3  23:46:43  -6.08  -3.72  -266.297678    2             
iter:   4  23:47:48  -5.99  -4.07  -266.297650    3             
iter:   5  23:48:53  -6.68  -4.30  -266.297555    2             
iter:   6  23:49:58  -7.00  -4.51  -266.297531    2             
iter:   7  23:51:03  -6.72  -4.61  -266.297539    2             
iter:   8  23:52:08  -8.04  -4.76  -266.297529    2             

Converged after 8 iterations.

Dipole moment: (26.133968, 25.984005, -1.145731) |e|*Ang

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

Kinetic:       -610.903160
Potential:     +458.144903
External:        +0.000000
XC:            -124.198974
Entropy (-ST):   -0.542709
Local:          +10.931057
--------------------------
Free energy:   -266.568883
Extrapolated:  -266.297529

Fermi level: -3.26655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54307    0.23519
  0   295     -3.43424    0.21062
  0   296     -3.38510    0.19148
  0   297     -3.28159    0.13438

  1   294     -3.68380    0.24620
  1   295     -3.55460    0.23672
  1   296     -3.49837    0.22759
  1   297     -3.38760    0.19260



Forces in eV/Ang:
  0 Cu    0.01248   -0.00239    0.04106
  1 Cu    0.00357   -0.00685    0.04375
  2 Cu   -0.01271   -0.00131    0.03871
  3 Cu   -0.00355    0.00309    0.04932
  4 Cu    0.03202    0.00468   -0.03121
  5 Cu    0.00636   -0.04316    0.03129
  6 Cu    0.00252    0.04299    0.10182
  7 Cu   -0.00287   -0.00402   -0.00975
  8 Cu    0.00621   -0.00914   -0.00686
  9 Cu    0.01619   -0.01374   -0.00709
 10 Cu    0.01083   -0.00962   -0.00698
 11 Cu    0.02732   -0.01326   -0.01851
 12 Cu    0.02294   -0.01852   -0.00199
 13 Cu    0.02333   -0.01582   -0.00802
 14 Cu    0.01908   -0.00979    0.00614
 15 Cu    0.02508   -0.02848   -0.01127
 16 Cu    0.00198   -0.00240    0.02882
 17 Cu    0.00630    0.01139    0.03617
 18 Cu    0.00240   -0.00304    0.05435
 19 Cu   -0.00220    0.01012    0.04578
 20 Cu   -0.00212   -0.00241   -0.01042
 21 Cu    0.01148   -0.02173   -0.00690
 22 Cu   -0.00637   -0.00229    0.00648
 23 Cu    0.01436   -0.00385   -0.00608
 24 Cu    0.00666   -0.00088   -0.00755
 25 Cu    0.01778   -0.00398   -0.00235
 26 Cu    0.00857   -0.00640   -0.00069
 27 Cu    0.01728   -0.00304    0.00323
 28 Cu    0.01998   -0.00855   -0.00516
 29 Cu    0.03462   -0.00693   -0.00813
 30 Cu    0.00184    0.00517    0.05772
 31 Cu    0.00038   -0.00597    0.04155
 32 Cu    0.00662   -0.00036   -0.02763
 33 Cu   -0.01191    0.00118   -0.03701
 34 Cu    0.01465   -0.01088   -0.00859
 35 Cu    0.01801   -0.00939   -0.00792
 36 Cu    0.01119   -0.00861   -0.02399
 37 Cu    0.02745   -0.01663   -0.00144
 38 Cu   -0.00359   -0.00427    0.06155
 39 Cu   -0.00260    0.00796    0.05476
 40 Cu    0.01059    0.00067   -0.01892
 41 Cu   -0.00548    0.00211   -0.01799
 42 Cu    0.00066    0.00306    0.01539
 43 Cu    0.00200   -0.00163   -0.02487
 44 Cu    0.00266   -0.00280   -0.00293
 45 Cu    0.01899   -0.02010    0.00157
 46 Cu    0.01174   -0.00561   -0.01347
 47 Cu    0.01360   -0.00944    0.00374
 48 H     0.02561   -0.01043    0.00138
 49 H     0.00086   -0.00726    0.02219
 50 H    -0.03004   -0.00372    0.08375
 51 H     0.14723    0.05236   -0.08196
 52 H    -0.43965    0.26936   -0.34436
 53 H     0.00010   -0.00680    0.01138
 54 H     0.00532    0.00945    0.01466
 55 H     0.01883    0.03474    0.07867
 56 H    -0.06363    0.19294   -0.14685
 57 H    -0.00805   -0.00930    0.01182
 58 H    -0.03341   -0.00768   -0.00101
 59 H     0.00923   -0.05432    0.00295
 60 H     0.00479   -0.02300    0.02397
 61 H    -0.01360   -0.01479    0.01054
 62 H    -0.01170   -0.03014    0.00406
 63 H     0.01268   -0.00358   -0.01532
 64 H     0.00301   -0.00564   -0.00255
 65 O     0.01165   -0.00600    0.01836
 66 O    -0.06655   -0.16996    0.17464
 67 O    -0.00076   -0.02578   -0.00175
 68 O     0.02237   -0.02160   -0.03955
 69 O    -0.00223    0.01078    0.00814
 70 O    -0.01479   -0.02625    0.01057
 71 O     0.00085    0.01382    0.01287
 72 O     0.00485   -0.03818    0.01087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169151    1.477348   14.189280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457072    3.702226   14.198038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736670    1.479724   14.193451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012320    3.711940   14.224991    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355337    4.440171   16.289679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038045    2.197661   16.289187    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798188    4.413969   16.367016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459661    2.184155   16.280364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737937    5.924688   14.206216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021629    8.153273   14.196026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304582    5.927212   14.198363    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589605    8.154674   14.190474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600194    6.672046   16.282208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314949    8.901692   16.287329    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050747    6.677170   16.290239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308594    1.481577   14.187420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619737    3.717101   14.218478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233512    4.440630   16.377793    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608069    2.214905   16.277346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171944    5.926430   14.208936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452674    8.124213   14.218573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738015    8.879182   16.273981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481553    6.622790   16.397949    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173323    8.872936   16.269649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.263663    1.240970   20.031927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.040528    2.102899   19.081707    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862950    2.082139   20.948475    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931117    4.237001   20.018594    ( 0.0000,  0.0000,  0.0000)
  52 H      2.667225    5.025241   17.411470    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609035    3.579700   20.084731    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995012    4.666047   19.023994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510315    1.294216   20.860520    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263351    3.430657   20.345768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465287    5.917646   20.769992    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771391    6.681039   20.964868    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799032    8.762413   20.034221    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002580    8.917274   19.025114    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625561    7.855158   20.429963    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984661    8.512071   18.957417    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694406    5.647947   20.471285    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612065    7.247380   20.547470    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440098    2.120084   19.984573    ( 0.0000,  0.0000,  0.0000)
  66 O      3.902710    4.215003   19.791182    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098575    8.724619   19.916074    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908934    2.132837   21.232287    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077195    6.794686   21.060527    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818842    8.753747   19.981200    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103090    4.462503   19.984966    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165408    6.466101   20.826834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:43  -4.69   +inf  -266.303465    3             
iter:   2  23:56:48  -5.05  -3.45  -266.302186    3             
iter:   3  23:57:53  -5.72  -3.55  -266.300393    2             
iter:   4  23:58:58  -5.25  -3.88  -266.299765    3             
iter:   5  00:00:03  -6.17  -4.14  -266.299633    2             
iter:   6  00:01:08  -6.08  -4.21  -266.299706    2             
iter:   7  00:02:13  -6.28  -4.40  -266.299602    3             
iter:   8  00:03:18  -7.09  -4.58  -266.299601    2             
iter:   9  00:04:23  -8.00  -4.60  -266.299592    2             

Converged after 9 iterations.

Dipole moment: (26.063039, 25.990300, -1.149078) |e|*Ang

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

Kinetic:       -610.750242
Potential:     +458.071817
External:        +0.000000
XC:            -124.289147
Entropy (-ST):   -0.542627
Local:          +10.939294
--------------------------
Free energy:   -266.570905
Extrapolated:  -266.299592

Fermi level: -3.26890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54554    0.23521
  0   295     -3.43649    0.21059
  0   296     -3.38733    0.19143
  0   297     -3.28393    0.13438

  1   294     -3.68608    0.24620
  1   295     -3.55726    0.23676
  1   296     -3.50063    0.22758
  1   297     -3.38999    0.19261



Forces in eV/Ang:
  0 Cu    0.01269   -0.00237    0.04130
  1 Cu    0.00356   -0.00645    0.04375
  2 Cu   -0.01296   -0.00124    0.03916
  3 Cu   -0.00355    0.00368    0.04958
  4 Cu    0.03183    0.00479   -0.03099
  5 Cu    0.00641   -0.04279    0.03158
  6 Cu    0.00316    0.04265    0.10065
  7 Cu   -0.00262   -0.00433   -0.00906
  8 Cu    0.00680   -0.00839   -0.00452
  9 Cu    0.01655   -0.01281   -0.00667
 10 Cu    0.01119   -0.00892   -0.00434
 11 Cu    0.02319   -0.01103   -0.01074
 12 Cu    0.01901   -0.01813    0.00247
 13 Cu    0.02056   -0.01021   -0.00293
 14 Cu    0.03095   -0.01638    0.00618
 15 Cu    0.02451   -0.02677   -0.00647
 16 Cu    0.00190   -0.00229    0.02885
 17 Cu    0.00614    0.01102    0.03661
 18 Cu    0.00233   -0.00297    0.05466
 19 Cu   -0.00212    0.00972    0.04615
 20 Cu   -0.00190   -0.00289   -0.00918
 21 Cu    0.01173   -0.02120   -0.00614
 22 Cu   -0.00647   -0.00221    0.00658
 23 Cu    0.01467   -0.00445   -0.00556
 24 Cu    0.00672   -0.00198   -0.00524
 25 Cu    0.01708   -0.00524   -0.00016
 26 Cu    0.00902   -0.00693    0.00104
 27 Cu    0.01629   -0.00424    0.00788
 28 Cu    0.01937   -0.00862    0.00176
 29 Cu    0.03263   -0.00798   -0.00259
 30 Cu    0.00186    0.00510    0.05810
 31 Cu    0.00038   -0.00567    0.04163
 32 Cu    0.00700   -0.00089   -0.02674
 33 Cu   -0.01115    0.00114   -0.03675
 34 Cu    0.01446   -0.01108   -0.00598
 35 Cu    0.01842   -0.00819   -0.00336
 36 Cu    0.00822   -0.00937   -0.01608
 37 Cu    0.02700   -0.01350    0.00449
 38 Cu   -0.00347   -0.00423    0.06184
 39 Cu   -0.00256    0.00739    0.05528
 40 Cu    0.01024    0.00039   -0.01848
 41 Cu   -0.00502    0.00147   -0.01725
 42 Cu    0.00119    0.00263    0.01642
 43 Cu    0.00234   -0.00200   -0.02233
 44 Cu    0.00325   -0.00387    0.00101
 45 Cu    0.01761   -0.02064    0.00701
 46 Cu    0.01178   -0.00412   -0.00678
 47 Cu    0.01549   -0.01066    0.00931
 48 H     0.01927   -0.00096    0.00062
 49 H    -0.00783   -0.00770    0.00504
 50 H     0.00813   -0.00704    0.07058
 51 H    -0.02256    0.05122   -0.03558
 52 H    -0.44069    0.27023   -0.34143
 53 H     0.00584    0.00506    0.00878
 54 H     0.00403    0.00802    0.01874
 55 H     0.00770    0.00806    0.06518
 56 H    -0.03142    0.10544   -0.07947
 57 H    -0.00505   -0.01312    0.00950
 58 H    -0.01876   -0.00646    0.00068
 59 H     0.00153   -0.05269    0.00336
 60 H     0.00508   -0.02200    0.02129
 61 H    -0.01349   -0.01765    0.01063
 62 H    -0.01167   -0.02944    0.00752
 63 H     0.01106   -0.00617   -0.01430
 64 H     0.02252   -0.03129    0.00735
 65 O     0.03081   -0.01501    0.03440
 66 O     0.07200   -0.07435    0.04690
 67 O    -0.00088   -0.02385   -0.00721
 68 O    -0.00029   -0.00212    0.00044
 69 O    -0.02140    0.01340    0.00815
 70 O    -0.00496   -0.03332    0.01164
 71 O    -0.01031    0.00443    0.00653
 72 O    -0.01400   -0.00740   -0.00266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169471    1.477030   14.189179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457659    3.701696   14.197767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737029    1.479460   14.193318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013565    3.711404   14.223959    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356185    4.439478   16.289826    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039100    2.196875   16.288999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797621    4.414424   16.365862    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460658    2.183453   16.280458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738518    5.924569   14.206038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021869    8.153117   14.195888    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305155    5.927088   14.198469    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589895    8.154402   14.190492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601058    6.671771   16.282631    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315703    8.901117   16.287151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051921    6.676733   16.290362    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309045    1.481212   14.187187    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620000    3.716564   14.217806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233858    4.440152   16.376047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608819    2.214002   16.277376    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172148    5.926281   14.208294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452833    8.124406   14.218021    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738873    8.878796   16.274086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481986    6.622973   16.396351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173751    8.872898   16.269863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.264189    1.241215   20.032027    ( 0.0000,  0.0000,  0.0000)
  49 H      7.041348    2.103145   19.081514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862522    2.082411   20.949500    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932929    4.238346   20.018755    ( 0.0000,  0.0000,  0.0000)
  52 H      2.666800    5.024498   17.410035    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608584    3.579923   20.085136    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995900    4.666205   19.024354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510545    1.295417   20.861847    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262036    3.434262   20.342275    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465312    5.917738   20.769912    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771385    6.681649   20.964941    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798873    8.761833   20.034186    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002350    8.917606   19.025386    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625495    7.855395   20.430507    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984383    8.512263   18.957805    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694847    5.648964   20.471293    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612148    7.248445   20.547164    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440078    2.120221   19.984686    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901066    4.214644   19.793909    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098549    8.724868   19.916382    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908991    2.133953   21.230538    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077673    6.795134   21.060687    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818400    8.754254   19.981328    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102733    4.463022   19.985493    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165518    6.466780   20.827268    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:22  -4.69   +inf  -266.301800    3             
iter:   2  00:09:26  -5.84  -3.73  -266.301355    3             
iter:   3  00:10:31  -5.82  -3.84  -266.301329    3             
iter:   4  00:11:36  -5.45  -3.70  -266.300496    3             
iter:   5  00:12:41  -6.37  -4.10  -266.300351    3             
iter:   6  00:13:46  -6.31  -4.28  -266.300341    3             
iter:   7  00:14:51  -6.77  -4.40  -266.300358    2             
iter:   8  00:15:56  -7.62  -4.51  -266.300342    2             

Converged after 8 iterations.

Dipole moment: (25.979921, 26.006035, -1.150734) |e|*Ang

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

Kinetic:       -610.324762
Potential:     +457.771265
External:        +0.000000
XC:            -124.421859
Entropy (-ST):   -0.542544
Local:          +10.946287
--------------------------
Free energy:   -266.571614
Extrapolated:  -266.300342

Fermi level: -3.27020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54675    0.23520
  0   295     -3.43779    0.21059
  0   296     -3.38873    0.19148
  0   297     -3.28529    0.13441

  1   294     -3.68718    0.24619
  1   295     -3.55877    0.23678
  1   296     -3.50186    0.22756
  1   297     -3.39130    0.19262



Forces in eV/Ang:
  0 Cu    0.01202   -0.00270    0.04171
  1 Cu    0.00315   -0.00696    0.04388
  2 Cu   -0.01293   -0.00168    0.03954
  3 Cu   -0.00406    0.00317    0.04977
  4 Cu    0.03130    0.00434   -0.03153
  5 Cu    0.00658   -0.04310    0.03035
  6 Cu    0.00377    0.04172    0.09838
  7 Cu   -0.00298   -0.00544   -0.00938
  8 Cu    0.00810   -0.00728   -0.00477
  9 Cu    0.01829   -0.01171   -0.00697
 10 Cu    0.01205   -0.00748   -0.00293
 11 Cu    0.01719   -0.00821   -0.00197
 12 Cu    0.01286   -0.01793   -0.00072
 13 Cu    0.01663   -0.00255   -0.00594
 14 Cu    0.04309   -0.02285    0.00174
 15 Cu    0.02530   -0.02326   -0.00967
 16 Cu    0.00226   -0.00173    0.02887
 17 Cu    0.00668    0.01168    0.03691
 18 Cu    0.00159   -0.00255    0.05495
 19 Cu   -0.00218    0.01031    0.04671
 20 Cu   -0.00156   -0.00314   -0.00900
 21 Cu    0.01166   -0.01974   -0.00583
 22 Cu   -0.00641   -0.00120    0.00523
 23 Cu    0.01567   -0.00551   -0.00613
 24 Cu    0.00628   -0.00324   -0.00489
 25 Cu    0.01465   -0.00664    0.00055
 26 Cu    0.00876   -0.00730   -0.00044
 27 Cu    0.01384   -0.00679    0.00481
 28 Cu    0.01690   -0.00774    0.00087
 29 Cu    0.02903   -0.01065   -0.00431
 30 Cu    0.00249    0.00453    0.05849
 31 Cu    0.00128   -0.00637    0.04148
 32 Cu    0.00804   -0.00234   -0.02778
 33 Cu   -0.00974    0.00040   -0.03823
 34 Cu    0.01266   -0.01094   -0.00488
 35 Cu    0.01822   -0.00649    0.00071
 36 Cu    0.00752   -0.00966   -0.01207
 37 Cu    0.02511   -0.00843    0.00275
 38 Cu   -0.00308   -0.00394    0.06167
 39 Cu   -0.00309    0.00787    0.05570
 40 Cu    0.01029    0.00070   -0.02024
 41 Cu   -0.00495    0.00127   -0.01774
 42 Cu    0.00203    0.00292    0.01590
 43 Cu    0.00317   -0.00243   -0.02181
 44 Cu    0.00505   -0.00529    0.00274
 45 Cu    0.01686   -0.02064    0.00358
 46 Cu    0.01364   -0.00585   -0.00416
 47 Cu    0.01796   -0.01188    0.00666
 48 H     0.01580    0.00402    0.00044
 49 H    -0.00949   -0.00783    0.00366
 50 H     0.04852   -0.01242    0.05683
 51 H    -0.16931    0.04704    0.00714
 52 H    -0.44091    0.27052   -0.33958
 53 H     0.00987    0.01357    0.00639
 54 H     0.00219    0.00752    0.01756
 55 H    -0.00601   -0.02809    0.04793
 56 H     0.02360   -0.03789    0.02760
 57 H    -0.00612   -0.00742    0.01003
 58 H    -0.00416   -0.00421    0.00231
 59 H    -0.00789   -0.05093    0.00337
 60 H     0.00546   -0.02031    0.01701
 61 H    -0.01340   -0.01965    0.01000
 62 H    -0.01223   -0.02964    0.00701
 63 H     0.00913   -0.00949   -0.01383
 64 H     0.03323   -0.04410    0.01265
 65 O     0.03998   -0.01910    0.03343
 66 O     0.16020    0.08957   -0.12193
 67 O    -0.00051   -0.02270   -0.00867
 68 O    -0.01889    0.02291    0.04908
 69 O    -0.03718    0.00539    0.00453
 70 O     0.00687   -0.04090    0.01359
 71 O    -0.01545   -0.00229    0.00310
 72 O    -0.02265    0.01390   -0.01225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169888    1.476659   14.189063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458400    3.701051   14.197374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737497    1.479156   14.193190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014991    3.710787   14.222853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.357121    4.438606   16.289983    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040321    2.196094   16.288749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797234    4.414802   16.364311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461897    2.182643   16.280560    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739256    5.924416   14.205756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022174    8.152900   14.195726    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305844    5.926899   14.198619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590269    8.154059   14.190499    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602116    6.671386   16.283162    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316618    8.900404   16.286993    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.053302    6.676151   16.290545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309602    1.480727   14.186915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620362    3.715926   14.217073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234269    4.439545   16.374025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609755    2.212994   16.277437    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172417    5.926085   14.207503    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453055    8.124614   14.217405    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739900    8.878286   16.274219    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482545    6.623208   16.394455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174362    8.872805   16.270148    ( 0.0000,  0.0000,  0.0000)
  48 H      0.264777    1.241637   20.032144    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042256    2.103436   19.081080    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862540    2.082748   20.950594    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932729    4.240187   20.019533    ( 0.0000,  0.0000,  0.0000)
  52 H      2.666252    5.023489   17.408257    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608075    3.580362   20.085577    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996993    4.666369   19.024838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510622    1.296530   20.863280    ( 0.0000,  0.0000,  0.0000)
  56 H      4.260971    3.437485   20.338822    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465371    5.917826   20.769780    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771557    6.682434   20.965061    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798585    8.761099   20.034156    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002072    8.918012   19.025703    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625422    7.855634   20.431178    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984019    8.512484   18.958333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695379    5.650270   20.471322    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612553    7.249420   20.546920    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440336    2.120262   19.985026    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900868    4.215474   19.795489    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098522    8.725172   19.916684    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908830    2.135458   21.229046    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077973    6.795726   21.060877    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817986    8.754674   19.981492    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102106    4.463554   19.986046    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165408    6.468048   20.827549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:32  -4.72   +inf  -266.302408    3             
iter:   2  00:21:37  -5.32  -3.55  -266.301777    2             
iter:   3  00:22:42  -6.06  -3.70  -266.300930    2             
iter:   4  00:23:47  -5.51  -3.94  -266.300919    3             
iter:   5  00:24:52  -6.38  -4.22  -266.300699    2             
iter:   6  00:25:57  -6.59  -4.40  -266.300687    2             
iter:   7  00:27:02  -6.94  -4.52  -266.300697    2             
iter:   8  00:28:07  -7.76  -4.73  -266.300681    2             

Converged after 8 iterations.

Dipole moment: (25.895415, 26.034335, -1.151388) |e|*Ang

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

Kinetic:       -609.718849
Potential:     +457.290123
External:        +0.000000
XC:            -124.535252
Entropy (-ST):   -0.542548
Local:          +10.934570
--------------------------
Free energy:   -266.571955
Extrapolated:  -266.300681

Fermi level: -3.27110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54769    0.23520
  0   295     -3.43883    0.21064
  0   296     -3.38963    0.19148
  0   297     -3.28644    0.13457

  1   294     -3.68780    0.24618
  1   295     -3.55994    0.23682
  1   296     -3.50273    0.22755
  1   297     -3.39215    0.19260



Forces in eV/Ang:
  0 Cu    0.01286   -0.00280    0.04069
  1 Cu    0.00335   -0.00673    0.04345
  2 Cu   -0.01261   -0.00171    0.03844
  3 Cu   -0.00301    0.00351    0.04930
  4 Cu    0.03238    0.00393   -0.03524
  5 Cu    0.00762   -0.04210    0.02809
  6 Cu    0.00433    0.04092    0.09412
  7 Cu   -0.00257   -0.00497   -0.01178
  8 Cu    0.00755   -0.00645   -0.00429
  9 Cu    0.01603   -0.01025   -0.00982
 10 Cu    0.01231   -0.00798   -0.00421
 11 Cu    0.01271   -0.00655    0.00080
 12 Cu    0.01293   -0.01656   -0.00921
 13 Cu    0.01499   -0.00140   -0.01047
 14 Cu    0.04808   -0.02700   -0.00095
 15 Cu    0.02164   -0.02241   -0.01409
 16 Cu    0.00141   -0.00207    0.02861
 17 Cu    0.00605    0.01131    0.03598
 18 Cu    0.00253   -0.00262    0.05439
 19 Cu   -0.00258    0.01000    0.04572
 20 Cu   -0.00198   -0.00361   -0.01028
 21 Cu    0.01243   -0.02001   -0.00912
 22 Cu   -0.00694   -0.00232    0.00286
 23 Cu    0.01382   -0.00523   -0.00851
 24 Cu    0.00716   -0.00319   -0.00468
 25 Cu    0.01536   -0.00671   -0.00097
 26 Cu    0.00932   -0.00661    0.00048
 27 Cu    0.01489   -0.00559   -0.00358
 28 Cu    0.01782   -0.00788   -0.00375
 29 Cu    0.02632   -0.00819   -0.01070
 30 Cu    0.00131    0.00478    0.05784
 31 Cu    0.00003   -0.00585    0.04140
 32 Cu    0.00770   -0.00177   -0.02908
 33 Cu   -0.00956    0.00043   -0.04011
 34 Cu    0.01377   -0.01212   -0.00551
 35 Cu    0.02052   -0.00590    0.00168
 36 Cu    0.00822   -0.00789   -0.01192
 37 Cu    0.02599   -0.00789   -0.00422
 38 Cu   -0.00320   -0.00387    0.06157
 39 Cu   -0.00209    0.00763    0.05450
 40 Cu    0.01034    0.00031   -0.02261
 41 Cu   -0.00400    0.00082   -0.02050
 42 Cu    0.00295    0.00200    0.01358
 43 Cu    0.00397   -0.00292   -0.02029
 44 Cu    0.00524   -0.00660    0.00523
 45 Cu    0.01508   -0.02193   -0.00306
 46 Cu    0.01185   -0.00712   -0.00440
 47 Cu    0.01838   -0.01390   -0.00051
 48 H     0.01845   -0.00099    0.00236
 49 H    -0.00352   -0.00775    0.02280
 50 H     0.06152   -0.01473    0.04984
 51 H    -0.17297    0.04085    0.01432
 52 H    -0.44144    0.27087   -0.33610
 53 H     0.01024    0.01137    0.00633
 54 H     0.00083    0.00785    0.00999
 55 H    -0.01505   -0.05052    0.03556
 56 H     0.07068   -0.15417    0.11629
 57 H    -0.01089    0.00620    0.01469
 58 H    -0.00114   -0.00319    0.00381
 59 H    -0.01290   -0.04792    0.00425
 60 H     0.00601   -0.01793    0.01346
 61 H    -0.01272   -0.01968    0.00900
 62 H    -0.01301   -0.03111    0.00078
 63 H     0.00561   -0.01396   -0.01288
 64 H     0.02348   -0.03140    0.00916
 65 O     0.03108   -0.01322    0.01426
 66 O     0.10269    0.21996   -0.22959
 67 O     0.00122   -0.02366   -0.00049
 68 O    -0.02262    0.04157    0.07739
 69 O    -0.03634   -0.01245    0.00094
 70 O     0.01165   -0.04343    0.01838
 71 O    -0.00427   -0.00395    0.01145
 72 O    -0.00837    0.00808   -0.00486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170400    1.476240   14.188937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459277    3.700296   14.196800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738088    1.478802   14.193051    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016569    3.710096   14.221681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358151    4.437555   16.290049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041699    2.195335   16.288377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797097    4.415048   16.362270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463357    2.181728   16.280615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740143    5.924232   14.205316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022558    8.152619   14.195536    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306666    5.926639   14.198800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590742    8.153649   14.190504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603394    6.670898   16.283709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317719    8.899541   16.286802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054877    6.675444   16.290711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310288    1.480096   14.186594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620861    3.715187   14.216289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234766    4.438823   16.371714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610905    2.211885   16.277448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172764    5.925835   14.206564    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453347    8.124824   14.216751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741088    8.877623   16.274304    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483221    6.623488   16.392228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175176    8.872628   16.270425    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265474    1.242189   20.032307    ( 0.0000,  0.0000,  0.0000)
  49 H      7.043330    2.103769   19.080620    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863201    2.083124   20.951699    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930280    4.242522   20.021055    ( 0.0000,  0.0000,  0.0000)
  52 H      2.665557    5.022148   17.406135    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607507    3.581004   20.086055    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998300    4.666546   19.025377    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510424    1.297285   20.864687    ( 0.0000,  0.0000,  0.0000)
  56 H      4.260707    3.438919   20.336436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465405    5.918070   20.769654    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771954    6.683417   20.965252    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798095    8.760203   20.034146    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001752    8.918503   19.026040    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625347    7.855869   20.431978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983546    8.512707   18.958944    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695964    5.651834   20.471376    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613208    7.250438   20.546707    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440798    2.120259   19.985400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901578    4.219155   19.794537    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098520    8.725515   19.917071    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908377    2.137619   21.228151    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078082    6.796264   21.061059    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817658    8.754948   19.981759    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101310    4.464081   19.986732    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165222    6.469877   20.827757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:42  -4.57   +inf  -266.307000    3             
iter:   2  00:32:47  -5.05  -3.43  -266.304827    3             
iter:   3  00:33:52  -5.70  -3.55  -266.303276    3             
iter:   4  00:34:57  -5.90  -3.86  -266.302861    3             
iter:   5  00:36:02  -6.06  -4.10  -266.302799    3             
iter:   6  00:37:07  -6.56  -4.17  -266.302726    3             
iter:   7  00:38:12  -6.33  -4.40  -266.302704    2             
iter:   8  00:39:17  -7.36  -4.44  -266.302684    2             
iter:   9  00:40:22  -6.75  -4.52  -266.302689    2             
iter:  10  00:41:26  -7.90  -4.84  -266.302679    1             

Converged after 10 iterations.

Dipole moment: (25.805973, 26.077771, -1.151380) |e|*Ang

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

Kinetic:       -609.918938
Potential:     +457.466943
External:        +0.000000
XC:            -124.497168
Entropy (-ST):   -0.542516
Local:          +10.917742
--------------------------
Free energy:   -266.573937
Extrapolated:  -266.302679

Fermi level: -3.27145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54821    0.23522
  0   295     -3.43930    0.21068
  0   296     -3.38976    0.19138
  0   297     -3.28690    0.13464

  1   294     -3.68783    0.24617
  1   295     -3.56073    0.23687
  1   296     -3.50295    0.22753
  1   297     -3.39252    0.19261



Forces in eV/Ang:
  0 Cu    0.01223   -0.00252    0.03949
  1 Cu    0.00318   -0.00731    0.04181
  2 Cu   -0.01275   -0.00149    0.03734
  3 Cu   -0.00372    0.00292    0.04755
  4 Cu    0.03261    0.00235   -0.03705
  5 Cu    0.00778   -0.04205    0.02652
  6 Cu    0.00528    0.03916    0.09138
  7 Cu   -0.00264   -0.00558   -0.01246
  8 Cu    0.00863   -0.00654   -0.00299
  9 Cu    0.01683   -0.00919   -0.00866
 10 Cu    0.01340   -0.00814   -0.00275
 11 Cu    0.00814   -0.00499    0.00726
 12 Cu    0.00994   -0.01537   -0.01249
 13 Cu    0.01250    0.00141   -0.00927
 14 Cu    0.05550   -0.03221    0.00119
 15 Cu    0.02111   -0.02042   -0.01410
 16 Cu    0.00202   -0.00218    0.02693
 17 Cu    0.00647    0.01207    0.03463
 18 Cu    0.00183   -0.00287    0.05279
 19 Cu   -0.00233    0.01073    0.04446
 20 Cu   -0.00124   -0.00341   -0.01016
 21 Cu    0.01338   -0.01924   -0.00972
 22 Cu   -0.00733   -0.00199    0.00105
 23 Cu    0.01400   -0.00563   -0.00698
 24 Cu    0.00741   -0.00366   -0.00238
 25 Cu    0.01402   -0.00740    0.00079
 26 Cu    0.00957   -0.00656    0.00146
 27 Cu    0.01292   -0.00628   -0.00815
 28 Cu    0.01673   -0.00718   -0.00417
 29 Cu    0.02381   -0.00788   -0.01359
 30 Cu    0.00209    0.00478    0.05652
 31 Cu    0.00090   -0.00663    0.03949
 32 Cu    0.00901   -0.00298   -0.03023
 33 Cu   -0.00856   -0.00137   -0.04245
 34 Cu    0.01261   -0.01222   -0.00291
 35 Cu    0.02012   -0.00514    0.00594
 36 Cu    0.00898   -0.00720   -0.00764
 37 Cu    0.02472   -0.00620   -0.00660
 38 Cu   -0.00314   -0.00424    0.05951
 39 Cu   -0.00275    0.00831    0.05310
 40 Cu    0.01025    0.00158   -0.02473
 41 Cu   -0.00384    0.00156   -0.02131
 42 Cu    0.00383    0.00199    0.01195
 43 Cu    0.00501   -0.00285   -0.01727
 44 Cu    0.00676   -0.00734    0.00792
 45 Cu    0.01520   -0.02149   -0.00540
 46 Cu    0.01253   -0.00962   -0.00225
 47 Cu    0.01939   -0.01493   -0.00350
 48 H     0.02426   -0.01176    0.00493
 49 H     0.00292   -0.00750    0.04468
 50 H     0.03558   -0.01084    0.05246
 51 H    -0.03664    0.03907   -0.01906
 52 H    -0.44056    0.27043   -0.33235
 53 H     0.00702    0.00138    0.00746
 54 H     0.00029    0.00734    0.00428
 55 H    -0.01231   -0.04022    0.03570
 56 H     0.06917   -0.13837    0.10994
 57 H    -0.01549    0.01637    0.01900
 58 H    -0.01315   -0.00445    0.00388
 59 H    -0.00944   -0.04431    0.00567
 60 H     0.00661   -0.01618    0.01378
 61 H    -0.01181   -0.01836    0.00759
 62 H    -0.01336   -0.03228   -0.00432
 63 H     0.00118   -0.01754   -0.01284
 64 H     0.00024   -0.00210   -0.00076
 65 O     0.01375   -0.00085   -0.00599
 66 O    -0.04717    0.17897   -0.17366
 67 O     0.00243   -0.02640    0.00808
 68 O    -0.00526    0.02950    0.06495
 69 O    -0.01994   -0.02275    0.00033
 70 O     0.00782   -0.04105    0.02009
 71 O     0.01252    0.00107    0.01810
 72 O     0.02311   -0.01813    0.01210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171039    1.475763   14.188817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460323    3.699423   14.196008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738840    1.478386   14.192922    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018268    3.709335   14.220504    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.359251    4.436305   16.289956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043228    2.194650   16.287873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797370    4.415063   16.359636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465071    2.180716   16.280607    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741212    5.924011   14.204692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023043    8.152261   14.195344    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307628    5.926283   14.199043    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591336    8.153161   14.190522    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604906    6.670280   16.284206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319023    8.898514   16.286566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056643    6.674593   16.290806    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311112    1.479283   14.186252    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621522    3.714341   14.215510    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235387    4.437979   16.369132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612296    2.210686   16.277367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173214    5.925522   14.205486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453742    8.125031   14.216089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742466    8.876782   16.274298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484043    6.623792   16.389628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176248    8.872335   16.270649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266399    1.242736   20.032565    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044688    2.104144   19.080460    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864267    2.083595   20.952882    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927063    4.245457   20.022968    ( 0.0000,  0.0000,  0.0000)
  52 H      2.664642    5.020366   17.403616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606823    3.581737   20.086598    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999862    4.666729   19.025910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509935    1.297754   20.866073    ( 0.0000,  0.0000,  0.0000)
  56 H      4.261352    3.438416   20.335219    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465336    5.918639   20.769607    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772439    6.684610   20.965533    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797414    8.759116   20.034187    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001394    8.919088   19.026418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625277    7.856106   20.432923    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982932    8.512889   18.959581    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696546    5.653639   20.471447    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613849    7.251909   20.546397    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441265    2.120366   19.985543    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901251    4.225700   19.791323    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098566    8.725849   19.917680    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907812    2.140403   21.227779    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078183    6.796591   21.061231    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817384    8.755046   19.982188    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100548    4.464668   19.987677    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165392    6.471985   20.828129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:57  -4.20   +inf  -266.319727    3             
iter:   2  00:46:01  -4.50  -3.16  -266.312617    3             
iter:   3  00:47:06  -5.15  -3.30  -266.307086    3             
iter:   4  00:48:11  -5.35  -3.62  -266.305531    3             
iter:   5  00:49:16  -5.57  -3.90  -266.305139    3             
iter:   6  00:50:21  -6.09  -3.94  -266.304878    3             
iter:   7  00:51:26  -5.93  -4.21  -266.304806    2             
iter:   8  00:52:31  -7.10  -4.17  -266.304754    2             
iter:   9  00:53:36  -6.37  -4.28  -266.304771    2             
iter:  10  00:54:41  -7.24  -4.62  -266.304743    2             
iter:  11  00:55:46  -7.24  -4.77  -266.304762    2             
iter:  12  00:56:51  -8.23  -4.85  -266.304759    2             

Converged after 12 iterations.

Dipole moment: (25.697688, 26.139117, -1.148713) |e|*Ang

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

Kinetic:       -610.323903
Potential:     +457.763809
External:        +0.000000
XC:            -124.387282
Entropy (-ST):   -0.542460
Local:          +10.913848
--------------------------
Free energy:   -266.575989
Extrapolated:  -266.304759

Fermi level: -3.26933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54625    0.23525
  0   295     -3.43727    0.21070
  0   296     -3.38731    0.19123
  0   297     -3.28489    0.13470

  1   294     -3.68541    0.24616
  1   295     -3.55917    0.23694
  1   296     -3.50060    0.22748
  1   297     -3.39049    0.19264



Forces in eV/Ang:
  0 Cu    0.01203   -0.00242    0.03851
  1 Cu    0.00322   -0.00700    0.04080
  2 Cu   -0.01271   -0.00144    0.03640
  3 Cu   -0.00386    0.00326    0.04659
  4 Cu    0.03354    0.00155   -0.03895
  5 Cu    0.00815   -0.04157    0.02581
  6 Cu    0.00647    0.03821    0.08928
  7 Cu   -0.00234   -0.00552   -0.01264
  8 Cu    0.00902   -0.00621   -0.00106
  9 Cu    0.01564   -0.00757   -0.00763
 10 Cu    0.01398   -0.00841   -0.00155
 11 Cu    0.00480   -0.00395    0.01111
 12 Cu    0.01019   -0.01352   -0.01209
 13 Cu    0.01223    0.00075   -0.00730
 14 Cu    0.05825   -0.03454    0.00717
 15 Cu    0.01820   -0.01951   -0.01334
 16 Cu    0.00221   -0.00242    0.02587
 17 Cu    0.00666    0.01181    0.03366
 18 Cu    0.00158   -0.00300    0.05177
 19 Cu   -0.00239    0.01047    0.04337
 20 Cu   -0.00045   -0.00413   -0.00944
 21 Cu    0.01472   -0.01951   -0.01070
 22 Cu   -0.00752   -0.00274   -0.00007
 23 Cu    0.01253   -0.00588   -0.00612
 24 Cu    0.00821   -0.00417   -0.00017
 25 Cu    0.01430   -0.00822    0.00139
 26 Cu    0.01063   -0.00655    0.00337
 27 Cu    0.01160   -0.00626   -0.00811
 28 Cu    0.01692   -0.00629    0.00007
 29 Cu    0.02205   -0.00666   -0.01179
 30 Cu    0.00217    0.00486    0.05565
 31 Cu    0.00096   -0.00625    0.03861
 32 Cu    0.01009   -0.00330   -0.03024
 33 Cu   -0.00811   -0.00202   -0.04373
 34 Cu    0.01290   -0.01185   -0.00047
 35 Cu    0.02085   -0.00449    0.00904
 36 Cu    0.01029   -0.00610   -0.00152
 37 Cu    0.02424   -0.00555   -0.00545
 38 Cu   -0.00310   -0.00431    0.05865
 39 Cu   -0.00295    0.00804    0.05213
 40 Cu    0.01040    0.00168   -0.02594
 41 Cu   -0.00374    0.00142   -0.02207
 42 Cu    0.00445    0.00144    0.01071
 43 Cu    0.00615   -0.00330   -0.01426
 44 Cu    0.00743   -0.00884    0.01058
 45 Cu    0.01516   -0.02090   -0.00365
 46 Cu    0.01240   -0.01315    0.00295
 47 Cu    0.01938   -0.01546   -0.00157
 48 H     0.02585   -0.01725    0.00521
 49 H    -0.00036   -0.00824    0.04160
 50 H    -0.01082   -0.00298    0.05982
 51 H     0.10620    0.04571   -0.06346
 52 H    -0.43930    0.27047   -0.33084
 53 H     0.00431   -0.00583    0.00700
 54 H    -0.00019    0.00522    0.00747
 55 H     0.00264    0.00055    0.04798
 56 H     0.00751    0.03226   -0.00691
 57 H    -0.01411    0.00912    0.01661
 58 H    -0.03108   -0.00802    0.00194
 59 H     0.00075   -0.04126    0.00642
 60 H     0.00690   -0.01698    0.01831
 61 H    -0.01123   -0.01832    0.00590
 62 H    -0.01246   -0.03144   -0.00154
 63 H    -0.00173   -0.01733   -0.01428
 64 H    -0.01286    0.01393   -0.00674
 65 O     0.01071    0.00445   -0.00023
 66 O    -0.11360   -0.04357    0.01171
 67 O     0.00192   -0.02959    0.00489
 68 O     0.01784   -0.01609    0.02736
 69 O    -0.00512   -0.00933    0.00527
 70 O    -0.00063   -0.03729    0.01455
 71 O     0.01625    0.00768    0.01070
 72 O     0.04064   -0.03310    0.01891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171831    1.475221   14.188736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461542    3.698437   14.194953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739791    1.477891   14.192826    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020056    3.708506   14.219366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.360431    4.434855   16.289673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044925    2.194053   16.287245    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798194    4.414755   16.356331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467035    2.179610   16.280530    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742469    5.923749   14.203844    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023661    8.151809   14.195184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308757    5.925803   14.199371    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592091    8.152583   14.190585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606669    6.669512   16.284640    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320568    8.897315   16.286346    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058600    6.673600   16.290834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312109    1.478257   14.185930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622391    3.713381   14.214798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236188    4.437015   16.366351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613966    2.209402   16.277197    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173804    5.925130   14.204291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454265    8.125212   14.215464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744062    8.875738   16.274216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.485033    6.624077   16.386661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177624    8.871897   16.270841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267638    1.243172   20.032951    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046326    2.104539   19.080633    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865027    2.084306   20.954322    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925358    4.249271   20.024546    ( 0.0000,  0.0000,  0.0000)
  52 H      2.663446    5.017975   17.400641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605958    3.582445   20.087209    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001727    4.666885   19.026502    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509351    1.298570   20.867656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262000    3.438488   20.333376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465155    5.919472   20.769630    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772706    6.685978   20.965894    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796679    8.757793   20.034310    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001002    8.919722   19.026942    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625218    7.856334   20.434016    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982157    8.513006   18.960299    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697071    5.655719   20.471494    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614273    7.254174   20.545880    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441699    2.120679   19.985525    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898546    4.231893   19.788558    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098668    8.726093   19.918496    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907495    2.143167   21.227366    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078512    6.796888   21.061479    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817032    8.754954   19.982732    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099889    4.465434   19.988816    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166286    6.474137   20.828822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:41  -4.17   +inf  -266.321447    3             
iter:   2  00:59:46  -4.41  -3.12  -266.314145    3             
iter:   3  01:00:51  -5.11  -3.27  -266.307178    3             
iter:   4  01:01:56  -5.47  -3.62  -266.305975    3             
iter:   5  01:03:01  -5.61  -3.95  -266.305764    3             
iter:   6  01:04:06  -6.41  -3.94  -266.305591    3             
iter:   7  01:05:11  -5.87  -4.14  -266.305449    2             
iter:   8  01:06:16  -7.42  -4.20  -266.305425    2             

Converged after 8 iterations.

Dipole moment: (25.552237, 26.227642, -1.142719) |e|*Ang

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

Kinetic:       -609.947175
Potential:     +457.389163
External:        +0.000000
XC:            -124.387213
Entropy (-ST):   -0.542503
Local:          +10.911051
--------------------------
Free energy:   -266.576677
Extrapolated:  -266.305425

Fermi level: -3.26555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54264    0.23527
  0   295     -3.43368    0.21077
  0   296     -3.38348    0.19120
  0   297     -3.28141    0.13489

  1   294     -3.68091    0.24613
  1   295     -3.55587    0.23700
  1   296     -3.49660    0.22744
  1   297     -3.38670    0.19264



Forces in eV/Ang:
  0 Cu    0.01202   -0.00263    0.03662
  1 Cu    0.00296   -0.00759    0.03851
  2 Cu   -0.01266   -0.00169    0.03459
  3 Cu   -0.00379    0.00279    0.04435
  4 Cu    0.03474    0.00004   -0.04540
  5 Cu    0.00916   -0.04145    0.02117
  6 Cu    0.00729    0.03655    0.08302
  7 Cu   -0.00219   -0.00670   -0.01704
  8 Cu    0.00924   -0.00507   -0.00422
  9 Cu    0.01381   -0.00468   -0.00701
 10 Cu    0.01330   -0.00800   -0.00452
 11 Cu   -0.00120   -0.00151    0.01264
 12 Cu    0.00692   -0.01031   -0.02002
 13 Cu    0.00715    0.00248   -0.01241
 14 Cu    0.05288   -0.03256    0.01714
 15 Cu    0.01637   -0.01412   -0.02001
 16 Cu    0.00214   -0.00217    0.02386
 17 Cu    0.00656    0.01233    0.03178
 18 Cu    0.00156   -0.00282    0.04927
 19 Cu   -0.00247    0.01107    0.04150
 20 Cu   -0.00035   -0.00452   -0.01214
 21 Cu    0.01620   -0.01838   -0.01543
 22 Cu   -0.00858   -0.00243   -0.00518
 23 Cu    0.01039   -0.00562   -0.00603
 24 Cu    0.00823   -0.00445   -0.00306
 25 Cu    0.01160   -0.00758   -0.00318
 26 Cu    0.00917   -0.00611   -0.00086
 27 Cu    0.00901   -0.00837   -0.02064
 28 Cu    0.01248   -0.00252   -0.01035
 29 Cu    0.01442   -0.00754   -0.02083
 30 Cu    0.00208    0.00444    0.05390
 31 Cu    0.00112   -0.00690    0.03640
 32 Cu    0.01098   -0.00472   -0.03466
 33 Cu   -0.00738   -0.00351   -0.04980
 34 Cu    0.01027   -0.00987   -0.00234
 35 Cu    0.01947   -0.00193    0.00901
 36 Cu    0.01561   -0.00252    0.00248
 37 Cu    0.02093   -0.00080   -0.01669
 38 Cu   -0.00303   -0.00420    0.05605
 39 Cu   -0.00283    0.00856    0.04977
 40 Cu    0.01028    0.00259   -0.03164
 41 Cu   -0.00260    0.00204   -0.02708
 42 Cu    0.00586    0.00166    0.00392
 43 Cu    0.00666   -0.00329   -0.01299
 44 Cu    0.00880   -0.01055    0.00875
 45 Cu    0.01318   -0.01790   -0.01339
 46 Cu    0.01363   -0.02326    0.00568
 47 Cu    0.01965   -0.01578   -0.01354
 48 H     0.02206   -0.01025    0.00625
 49 H    -0.01061   -0.00795    0.01551
 50 H    -0.03221    0.00363    0.06314
 51 H     0.10053    0.05535   -0.06333
 52 H    -0.43532    0.26772   -0.33616
 53 H     0.00597   -0.00160    0.00832
 54 H     0.00368    0.00234    0.01563
 55 H     0.01420    0.03541    0.05968
 56 H    -0.05892    0.18695   -0.11045
 57 H    -0.00606   -0.01180    0.01021
 58 H    -0.03619   -0.00984    0.00245
 59 H     0.00765   -0.04060    0.00888
 60 H     0.00635   -0.01614    0.02496
 61 H    -0.01108   -0.02097    0.00855
 62 H    -0.01212   -0.02879    0.00885
 63 H     0.00403   -0.00435   -0.00913
 64 H     0.00306   -0.00247    0.00173
 65 O     0.02680   -0.00159    0.03405
 66 O    -0.02008   -0.22437    0.13643
 67 O     0.00190   -0.02701    0.00214
 68 O     0.00772   -0.03269   -0.00261
 69 O    -0.00764    0.01773    0.01530
 70 O    -0.00530   -0.03035    0.01608
 71 O     0.01147    0.00265    0.00584
 72 O     0.01916   -0.02739    0.00662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172786    1.474633   14.188639    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462910    3.697387   14.193602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740944    1.477321   14.192713    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021824    3.707648   14.218285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361628    4.433251   16.289025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046699    2.193597   16.286377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799548    4.414124   16.352397    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469231    2.178512   16.280241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743889    5.923450   14.202729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024424    8.151258   14.195001    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310014    5.925199   14.199703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592990    8.151920   14.190619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608648    6.668546   16.284761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322287    8.896013   16.285948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060609    6.672441   16.290601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313243    1.477036   14.185598    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623464    3.712352   14.214167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.237297    4.435999   16.363453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615876    2.208126   16.276719    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174550    5.924655   14.202994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454949    8.125337   14.214846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745849    8.874535   16.273866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.486221    6.624167   16.383332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179330    8.871299   16.270770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269171    1.243603   20.033505    ( 0.0000,  0.0000,  0.0000)
  49 H      7.048068    2.104940   19.080713    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865049    2.085399   20.956158    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925202    4.254296   20.025690    ( 0.0000,  0.0000,  0.0000)
  52 H      2.661961    5.014757   17.397056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604931    3.583193   20.087923    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004002    4.666954   19.027323    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508872    1.300410   20.869692    ( 0.0000,  0.0000,  0.0000)
  56 H      4.261367    3.442088   20.328866    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464988    5.920196   20.769628    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772615    6.687486   20.966361    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796019    8.756146   20.034583    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000572    8.920361   19.027768    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625163    7.856482   20.435330    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981203    8.513057   18.961298    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697639    5.658320   20.471592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614781    7.256974   20.545307    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442419    2.121086   19.985999    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894993    4.234288   19.788631    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098835    8.726253   19.919483    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907239    2.145609   21.226318    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079020    6.797657   21.062007    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816515    8.754730   19.983458    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099257    4.466287   19.990087    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167577    6.476392   20.829650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:54  -4.12   +inf  -266.319963    3             
iter:   2  01:12:59  -4.63  -3.19  -266.313010    3             
iter:   3  01:14:04  -5.28  -3.39  -266.308658    3             
iter:   4  01:15:09  -5.73  -3.66  -266.307987    3             
iter:   5  01:16:14  -5.92  -3.89  -266.307749    2             
iter:   6  01:17:19  -6.44  -4.21  -266.307721    2             
iter:   7  01:18:24  -6.07  -4.24  -266.307848    3             
iter:   8  01:19:29  -7.53  -4.45  -266.307797    2             

Converged after 8 iterations.

Dipole moment: (25.380860, 26.342181, -1.146561) |e|*Ang

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

Kinetic:       -610.814561
Potential:     +458.195706
External:        +0.000000
XC:            -124.350193
Entropy (-ST):   -0.542171
Local:          +10.932337
--------------------------
Free energy:   -266.578882
Extrapolated:  -266.307797

Fermi level: -3.26763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54491    0.23530
  0   295     -3.43547    0.21067
  0   296     -3.38522    0.19105
  0   297     -3.28325    0.13474

  1   294     -3.68280    0.24613
  1   295     -3.55868    0.23709
  1   296     -3.49837    0.22737
  1   297     -3.38902    0.19274



Forces in eV/Ang:
  0 Cu    0.01149   -0.00226    0.03694
  1 Cu    0.00251   -0.00609    0.03964
  2 Cu   -0.01202   -0.00143    0.03504
  3 Cu   -0.00353    0.00417    0.04563
  4 Cu    0.03584   -0.00041   -0.04361
  5 Cu    0.00969   -0.04019    0.02523
  6 Cu    0.00883    0.03647    0.08586
  7 Cu   -0.00210   -0.00579   -0.01225
  8 Cu    0.00952   -0.00444    0.00037
  9 Cu    0.01081   -0.00399   -0.00401
 10 Cu    0.01284   -0.00812   -0.00113
 11 Cu   -0.00145   -0.00254    0.01300
 12 Cu    0.01062   -0.00898   -0.00905
 13 Cu    0.00978   -0.00359   -0.00370
 14 Cu    0.05164   -0.03062    0.02868
 15 Cu    0.01270   -0.01522   -0.01385
 16 Cu    0.00196   -0.00266    0.02496
 17 Cu    0.00716    0.01102    0.03251
 18 Cu    0.00100   -0.00307    0.05080
 19 Cu   -0.00318    0.00966    0.04219
 20 Cu    0.00083   -0.00657   -0.00599
 21 Cu    0.01784   -0.01984   -0.01268
 22 Cu   -0.00821   -0.00444   -0.00169
 23 Cu    0.00814   -0.00589   -0.00413
 24 Cu    0.00988   -0.00464    0.00131
 25 Cu    0.01338   -0.00806   -0.00275
 26 Cu    0.01049   -0.00610    0.00400
 27 Cu    0.00818   -0.00781   -0.01036
 28 Cu    0.01338    0.00038    0.00329
 29 Cu    0.01283   -0.00646   -0.00937
 30 Cu    0.00194    0.00489    0.05460
 31 Cu    0.00129   -0.00534    0.03749
 32 Cu    0.01290   -0.00419   -0.02920
 33 Cu   -0.00694   -0.00358   -0.04669
 34 Cu    0.01144   -0.00802    0.00324
 35 Cu    0.02069   -0.00195    0.01196
 36 Cu    0.01267   -0.00429    0.01427
 37 Cu    0.02010   -0.00184   -0.00341
 38 Cu   -0.00235   -0.00430    0.05769
 39 Cu   -0.00277    0.00715    0.05076
 40 Cu    0.01117    0.00165   -0.02792
 41 Cu   -0.00294    0.00115   -0.02399
 42 Cu    0.00637    0.00036    0.00614
 43 Cu    0.00701   -0.00437   -0.00936
 44 Cu    0.00872   -0.01176    0.01187
 45 Cu    0.01415   -0.01519   -0.00054
 46 Cu    0.01439   -0.02486    0.02079
 47 Cu    0.01790   -0.01438    0.00029
 48 H     0.01394   -0.00122    0.00519
 49 H    -0.01244   -0.00986    0.01492
 50 H    -0.02037   -0.00261    0.05503
 51 H    -0.00671    0.04208   -0.03184
 52 H    -0.43089    0.26787   -0.33634
 53 H     0.01089    0.00424    0.00535
 54 H    -0.00083    0.00166    0.01544
 55 H     0.01390    0.02151    0.05119
 56 H    -0.05374    0.14234   -0.07141
 57 H    -0.00557   -0.01507    0.00718
 58 H    -0.02334   -0.00989    0.00202
 59 H     0.00945   -0.03802    0.00866
 60 H     0.00637   -0.01787    0.02769
 61 H    -0.01243   -0.02509    0.00885
 62 H    -0.01054   -0.02695    0.01500
 63 H     0.01401    0.00486   -0.00416
 64 H     0.03095   -0.03412    0.01572
 65 O     0.03220   -0.01738    0.03130
 66 O     0.09758   -0.16374    0.05008
 67 O     0.00235   -0.02724   -0.01312
 68 O     0.00943   -0.03327    0.01579
 69 O    -0.02494    0.01774    0.01266
 70 O    -0.00521   -0.03147    0.00576
 71 O    -0.00291   -0.00015   -0.00566
 72 O    -0.03255   -0.00057   -0.02457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173935    1.474004   14.188630    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464377    3.696279   14.191942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742324    1.476662   14.192661    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023556    3.706733   14.217263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362916    4.431503   16.288184    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048617    2.193190   16.285418    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801540    4.413143   16.347871    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471611    2.177411   16.279830    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745444    5.923105   14.201315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025394    8.150595   14.194886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311455    5.924440   14.200048    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594085    8.151157   14.190728    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610856    6.667363   16.284742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324223    8.894671   16.285652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062627    6.671120   16.290296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314565    1.475630   14.185388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624808    3.711248   14.213715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.238722    4.434890   16.360722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618049    2.206852   16.276188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175486    5.924058   14.201660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455819    8.125378   14.214305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747877    8.873211   16.273497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487651    6.624016   16.379895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181379    8.870552   16.270708    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270897    1.244211   20.034248    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049882    2.105269   19.080716    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864455    2.086793   20.958357    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924462    4.260554   20.026922    ( 0.0000,  0.0000,  0.0000)
  52 H      2.660136    5.010402   17.392710    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603835    3.584104   20.088693    ( 0.0000,  0.0000,  0.0000)
  54 H      1.006661    4.666904   19.028427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508509    1.303136   20.872112    ( 0.0000,  0.0000,  0.0000)
  56 H      4.259275    3.448892   20.322019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464826    5.920705   20.769557    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772349    6.689129   20.966953    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795503    8.754065   20.035043    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000110    8.920871   19.029044    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625069    7.856408   20.436918    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980055    8.513010   18.962769    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698482    5.661713   20.471829    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616058    7.259651   20.545004    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443632    2.121225   19.987025    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893107    4.233461   19.790142    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099098    8.726255   19.920319    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907073    2.147656   21.224903    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079315    6.798981   21.062816    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815809    8.754252   19.984190    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098341    4.467164   19.991258    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168173    6.479320   20.829940    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:12  -4.14   +inf  -266.313047    3             
iter:   2  01:27:16  -5.27  -3.48  -266.311579    3             
iter:   3  01:28:21  -5.64  -3.57  -266.310842    2             
iter:   4  01:29:26  -4.97  -3.63  -266.310170    3             
iter:   5  01:30:31  -5.81  -3.84  -266.309674    3             
iter:   6  01:31:36  -5.75  -4.12  -266.309635    3             
iter:   7  01:32:41  -6.30  -4.21  -266.309593    2             
iter:   8  01:33:46  -6.71  -4.33  -266.309510    2             
iter:   9  01:34:51  -6.97  -4.45  -266.309506    2             
iter:  10  01:35:56  -6.85  -4.56  -266.309523    2             
iter:  11  01:37:01  -7.72  -4.71  -266.309531    2             

Converged after 11 iterations.

Dipole moment: (25.199112, 26.485885, -1.147777) |e|*Ang

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

Kinetic:       -609.584164
Potential:     +457.207951
External:        +0.000000
XC:            -124.601534
Entropy (-ST):   -0.542027
Local:          +10.939230
--------------------------
Free energy:   -266.580544
Extrapolated:  -266.309531

Fermi level: -3.26829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54578    0.23533
  0   295     -3.43600    0.21063
  0   296     -3.38578    0.19101
  0   297     -3.28390    0.13474

  1   294     -3.68285    0.24610
  1   295     -3.56011    0.23718
  1   296     -3.49884    0.22733
  1   297     -3.38975    0.19278



Forces in eV/Ang:
  0 Cu    0.01196   -0.00240    0.03852
  1 Cu    0.00273   -0.00693    0.04092
  2 Cu   -0.01243   -0.00158    0.03664
  3 Cu   -0.00346    0.00336    0.04666
  4 Cu    0.03836   -0.00281   -0.04862
  5 Cu    0.01089   -0.04066    0.02252
  6 Cu    0.01015    0.03448    0.08304
  7 Cu   -0.00108   -0.00708   -0.01474
  8 Cu    0.01017   -0.00532   -0.00248
  9 Cu    0.00967   -0.00184   -0.00147
 10 Cu    0.01297   -0.00895   -0.00382
 11 Cu   -0.00085   -0.00259    0.00950
 12 Cu    0.01337   -0.00531   -0.01004
 13 Cu    0.01176   -0.00904   -0.00462
 14 Cu    0.04310   -0.02540    0.03583
 15 Cu    0.01116   -0.01419   -0.01601
 16 Cu    0.00185   -0.00237    0.02611
 17 Cu    0.00661    0.01186    0.03401
 18 Cu    0.00135   -0.00291    0.05157
 19 Cu   -0.00280    0.01058    0.04364
 20 Cu    0.00155   -0.00660   -0.00722
 21 Cu    0.02056   -0.01958   -0.01617
 22 Cu   -0.00901   -0.00486   -0.00496
 23 Cu    0.00671   -0.00514   -0.00231
 24 Cu    0.01083   -0.00578   -0.00036
 25 Cu    0.01237   -0.00764   -0.00606
 26 Cu    0.01034   -0.00666    0.00164
 27 Cu    0.00454   -0.00794   -0.01330
 28 Cu    0.01233    0.00063    0.00316
 29 Cu    0.01287   -0.00581   -0.01201
 30 Cu    0.00181    0.00456    0.05620
 31 Cu    0.00095   -0.00623    0.03878
 32 Cu    0.01373   -0.00570   -0.03172
 33 Cu   -0.00732   -0.00565   -0.05122
 34 Cu    0.01039   -0.00545    0.00102
 35 Cu    0.01890   -0.00059    0.01015
 36 Cu    0.01521   -0.00390    0.01610
 37 Cu    0.01738   -0.00180   -0.00284
 38 Cu   -0.00263   -0.00412    0.05854
 39 Cu   -0.00268    0.00788    0.05191
 40 Cu    0.01121    0.00269   -0.03164
 41 Cu   -0.00157    0.00259   -0.02770
 42 Cu    0.00740    0.00079    0.00045
 43 Cu    0.00828   -0.00401   -0.00777
 44 Cu    0.01035   -0.01419    0.00985
 45 Cu    0.01511   -0.01348   -0.00290
 46 Cu    0.01591   -0.03073    0.02306
 47 Cu    0.01658   -0.01484   -0.00177
 48 H     0.01534   -0.00563    0.00589
 49 H    -0.00202   -0.01066    0.04423
 50 H     0.01892   -0.01500    0.04037
 51 H    -0.03359    0.01223   -0.01103
 52 H    -0.42414    0.26683   -0.33746
 53 H     0.01320   -0.00177    0.00466
 54 H    -0.00645    0.00475   -0.00500
 55 H    -0.00128   -0.03216    0.02743
 56 H     0.02908   -0.10111    0.10734
 57 H    -0.01544    0.00955    0.01469
 58 H    -0.00879   -0.00765    0.00282
 59 H     0.00184   -0.03366    0.00757
 60 H     0.00800   -0.01528    0.01508
 61 H    -0.01299   -0.02474    0.00737
 62 H    -0.01139   -0.03030   -0.00370
 63 H     0.01459   -0.00419   -0.00556
 64 H     0.01844   -0.01548    0.01025
 65 O     0.02025   -0.00764   -0.00736
 66 O     0.01727    0.14901   -0.16544
 67 O     0.00312   -0.02584    0.00455
 68 O    -0.00502    0.01270    0.07304
 69 O    -0.02906   -0.01906    0.00126
 70 O     0.00219   -0.03375    0.01252
 71 O     0.00877    0.00734    0.00929
 72 O    -0.01816   -0.01988   -0.01696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175312    1.473314   14.188647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465918    3.695172   14.189980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743958    1.475886   14.192608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025251    3.705758   14.216204    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.364369    4.429704   16.287088    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050739    2.192709   16.284320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804056    4.411902   16.342774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474145    2.176354   16.279210    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747106    5.922730   14.199589    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026619    8.149790   14.194799    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313071    5.923519   14.200311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595390    8.150269   14.190858    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613210    6.665939   16.284479    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326364    8.893312   16.285476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064638    6.669647   16.289814    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316069    1.474092   14.185266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626416    3.710101   14.213430    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.240600    4.433705   16.358274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620441    2.205600   16.275621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176663    5.923334   14.200334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456937    8.125268   14.213792    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750194    8.871812   16.273048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489380    6.623473   16.376366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183764    8.869639   16.270608    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272912    1.244872   20.035241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052025    2.105452   19.081449    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864180    2.088189   20.960686    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922347    4.267525   20.028655    ( 0.0000,  0.0000,  0.0000)
  52 H      2.657954    5.004538   17.387374    ( 0.0000,  0.0000,  0.0000)
  53 H      0.602747    3.585020   20.089510    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009596    4.666799   19.029335    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507880    1.305436   20.874402    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257635    3.452979   20.317184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464389    5.921596   20.769639    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772211    6.690941   20.967717    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794967    8.751476   20.035707    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999675    8.921176   19.030536    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624891    7.856048   20.438782    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978652    8.512682   18.964283    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699655    5.665711   20.472148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617924    7.262603   20.544895    ( 0.0000,  0.0000,  0.0000)
  65 O      7.445140    2.121289   19.987706    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891074    4.237068   19.787633    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099496    8.726040   19.921428    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906595    2.150449   21.224548    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079209    6.799968   21.063659    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815094    8.753345   19.985136    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097431    4.468252   19.992706    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168357    6.482424   20.829824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:56  -4.12   +inf  -266.318029    3             
iter:   2  01:41:01  -4.79  -3.28  -266.314229    3             
iter:   3  01:42:06  -5.47  -3.42  -266.311738    3             
iter:   4  01:43:11  -5.71  -3.66  -266.311128    3             
iter:   5  01:44:16  -5.61  -3.90  -266.311235    3             
iter:   6  01:45:21  -6.39  -3.97  -266.311180    2             
iter:   7  01:46:25  -5.90  -4.09  -266.311018    3             
iter:   8  01:47:30  -6.96  -4.34  -266.310999    2             
iter:   9  01:48:36  -6.54  -4.33  -266.311009    2             
iter:  10  01:49:41  -7.71  -4.69  -266.310996    2             

Converged after 10 iterations.

Dipole moment: (25.023321, 26.655502, -1.146389) |e|*Ang

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

Kinetic:       -609.188217
Potential:     +456.918428
External:        +0.000000
XC:            -124.699098
Entropy (-ST):   -0.541844
Local:          +10.928813
--------------------------
Free energy:   -266.581918
Extrapolated:  -266.310996

Fermi level: -3.26742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54525    0.23537
  0   295     -3.43503    0.21060
  0   296     -3.38464    0.19088
  0   297     -3.28305    0.13474

  1   294     -3.68121    0.24607
  1   295     -3.56010    0.23729
  1   296     -3.49770    0.22728
  1   297     -3.38905    0.19285



Forces in eV/Ang:
  0 Cu    0.01200   -0.00235    0.03873
  1 Cu    0.00283   -0.00708    0.04097
  2 Cu   -0.01262   -0.00156    0.03703
  3 Cu   -0.00362    0.00326    0.04653
  4 Cu    0.04080   -0.00524   -0.05466
  5 Cu    0.01192   -0.04066    0.02008
  6 Cu    0.01193    0.03288    0.08035
  7 Cu    0.00000   -0.00790   -0.01695
  8 Cu    0.01028   -0.00608   -0.00459
  9 Cu    0.00787   -0.00090    0.00182
 10 Cu    0.01180   -0.00939   -0.00655
 11 Cu    0.00085   -0.00342    0.00455
 12 Cu    0.01694   -0.00193   -0.01048
 13 Cu    0.01297   -0.01477   -0.00367
 14 Cu    0.03527   -0.02008    0.04707
 15 Cu    0.00943   -0.01434   -0.01791
 16 Cu    0.00206   -0.00235    0.02626
 17 Cu    0.00642    0.01196    0.03424
 18 Cu    0.00129   -0.00292    0.05130
 19 Cu   -0.00256    0.01077    0.04370
 20 Cu    0.00277   -0.00718   -0.00821
 21 Cu    0.02368   -0.01987   -0.02074
 22 Cu   -0.00957   -0.00588   -0.00832
 23 Cu    0.00527   -0.00475    0.00073
 24 Cu    0.01184   -0.00586   -0.00203
 25 Cu    0.01157   -0.00659   -0.00989
 26 Cu    0.01008   -0.00628   -0.00011
 27 Cu    0.00210   -0.00681   -0.01740
 28 Cu    0.01202    0.00075   -0.00028
 29 Cu    0.01225   -0.00437   -0.01570
 30 Cu    0.00189    0.00435    0.05699
 31 Cu    0.00096   -0.00632    0.03891
 32 Cu    0.01511   -0.00671   -0.03356
 33 Cu   -0.00798   -0.00765   -0.05614
 34 Cu    0.00971   -0.00248   -0.00076
 35 Cu    0.01685    0.00022    0.00756
 36 Cu    0.01361   -0.00391    0.01657
 37 Cu    0.01535   -0.00270   -0.00626
 38 Cu   -0.00281   -0.00415    0.05842
 39 Cu   -0.00277    0.00794    0.05183
 40 Cu    0.01134    0.00347   -0.03526
 41 Cu   -0.00032    0.00386   -0.03178
 42 Cu    0.00816    0.00094   -0.00666
 43 Cu    0.00811   -0.00351   -0.00654
 44 Cu    0.01088   -0.01512    0.00784
 45 Cu    0.01477   -0.01207   -0.00554
 46 Cu    0.01676   -0.03430    0.02583
 47 Cu    0.01418   -0.01528   -0.00503
 48 H     0.01836   -0.01292    0.00710
 49 H    -0.00889   -0.01206    0.03443
 50 H     0.02964   -0.01739    0.03243
 51 H     0.01379   -0.00635   -0.01799
 52 H    -0.41738    0.26640   -0.33260
 53 H     0.01901   -0.00198    0.00528
 54 H    -0.00721    0.00389   -0.00732
 55 H    -0.00426   -0.04288    0.01970
 56 H     0.03215   -0.13051    0.13452
 57 H    -0.01805    0.01276    0.01634
 58 H    -0.01236   -0.00914    0.00250
 59 H    -0.00707   -0.02862    0.00767
 60 H     0.00905   -0.01192    0.00575
 61 H    -0.01256   -0.02158    0.00611
 62 H    -0.01047   -0.03059   -0.00951
 63 H    -0.00641   -0.03815   -0.02160
 64 H    -0.01092    0.01675   -0.00272
 65 O     0.01761    0.00228    0.00851
 66 O    -0.03989    0.15362   -0.15030
 67 O    -0.00073   -0.03009    0.01123
 68 O    -0.01526    0.02221    0.07227
 69 O    -0.02297   -0.02456    0.00048
 70 O     0.01245   -0.02388    0.02041
 71 O     0.00903    0.00533    0.00601
 72 O     0.03747   -0.02165    0.02122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176955    1.472533   14.188628    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467477    3.694108   14.187754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745850    1.474967   14.192465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026945    3.704692   14.214932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.366124    4.427973   16.285659    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053133    2.191972   16.283076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806943    4.410538   16.337318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476794    2.175371   16.278267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748835    5.922337   14.197572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028168    8.148832   14.194684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314857    5.922446   14.200342    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596921    8.149246   14.190956    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615638    6.664274   16.283787    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328720    8.891962   16.285334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066601    6.668063   16.288962    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317758    1.472516   14.185194    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628271    3.708944   14.213277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.243015    4.432451   16.356238    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623013    2.204366   16.274915    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178115    5.922475   14.199067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458361    8.124960   14.213241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752831    8.870395   16.272423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491474    6.622397   16.372769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186448    8.868537   16.270363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275407    1.245325   20.036588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.054313    2.105358   19.082828    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864613    2.089477   20.963054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920089    4.274823   20.030588    ( 0.0000,  0.0000,  0.0000)
  52 H      2.655292    4.996649   17.380775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601904    3.585906   20.090406    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012792    4.666606   19.029941    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506845    1.306821   20.876376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256599    3.452802   20.315710    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463505    5.923021   20.770010    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772039    6.692842   20.968683    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794152    8.748282   20.036638    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999336    8.921173   19.032020    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624589    7.855377   20.440930    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976953    8.511897   18.965646    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700574    5.669258   20.472009    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619608    7.266805   20.544649    ( 0.0000,  0.0000,  0.0000)
  65 O      7.446983    2.121547   19.988511    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887132    4.246108   19.780705    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099940    8.725327   19.923056    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905376    2.154430   21.225442    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078742    6.800350   21.064527    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814713    8.752129   19.986634    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096583    4.469509   19.994383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169808    6.485554   20.830430    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:11  -3.77   +inf  -266.344309    4             
iter:   2  01:54:16  -4.20  -2.99  -266.327757    3             
iter:   3  01:55:21  -4.83  -3.15  -266.317411    3             
iter:   4  01:56:26  -5.04  -3.40  -266.314094    3             
iter:   5  01:57:31  -5.15  -3.70  -266.313276    3             
iter:   6  01:58:36  -5.77  -3.72  -266.312763    3             
iter:   7  01:59:41  -5.50  -3.93  -266.312637    3             
iter:   8  02:00:46  -6.60  -3.99  -266.312493    2             
iter:   9  02:01:51  -6.00  -4.08  -266.312478    2             
iter:  10  02:02:56  -6.80  -4.39  -266.312438    2             
iter:  11  02:04:01  -6.95  -4.49  -266.312474    2             
iter:  12  02:05:06  -7.61  -4.60  -266.312463    2             

Converged after 12 iterations.

Dipole moment: (24.856707, 26.845879, -1.142518) |e|*Ang

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

Kinetic:       -609.635623
Potential:     +457.264774
External:        +0.000000
XC:            -124.584659
Entropy (-ST):   -0.541638
Local:          +10.913864
--------------------------
Free energy:   -266.583283
Extrapolated:  -266.312463

Fermi level: -3.26440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54271    0.23544
  0   295     -3.43183    0.21054
  0   296     -3.38111    0.19066
  0   297     -3.28001    0.13474

  1   294     -3.67727    0.24604
  1   295     -3.55821    0.23742
  1   296     -3.49424    0.22719
  1   297     -3.38634    0.19299



Forces in eV/Ang:
  0 Cu    0.01185   -0.00265    0.03779
  1 Cu    0.00222   -0.00762    0.03980
  2 Cu   -0.01238   -0.00193    0.03600
  3 Cu   -0.00347    0.00281    0.04567
  4 Cu    0.04239   -0.00672   -0.05830
  5 Cu    0.01379   -0.04076    0.01834
  6 Cu    0.01321    0.03139    0.07880
  7 Cu    0.00036   -0.00898   -0.01829
  8 Cu    0.01128   -0.00542   -0.00415
  9 Cu    0.00848    0.00050    0.00984
 10 Cu    0.00963   -0.00713   -0.00611
 11 Cu    0.00175   -0.00372    0.00385
 12 Cu    0.01919   -0.00052   -0.00343
 13 Cu    0.01305   -0.01679    0.00377
 14 Cu    0.02841   -0.02019    0.06145
 15 Cu    0.00873   -0.01217   -0.01219
 16 Cu    0.00189   -0.00199    0.02517
 17 Cu    0.00661    0.01252    0.03331
 18 Cu    0.00088   -0.00253    0.05083
 19 Cu   -0.00298    0.01142    0.04278
 20 Cu    0.00350   -0.00806   -0.00891
 21 Cu    0.02478   -0.02032   -0.02352
 22 Cu   -0.00846   -0.00702   -0.00995
 23 Cu    0.00392   -0.00723    0.00696
 24 Cu    0.01045   -0.00612   -0.00206
 25 Cu    0.00896   -0.00790   -0.01016
 26 Cu    0.01088   -0.00605    0.00005
 27 Cu    0.00049   -0.00648   -0.01249
 28 Cu    0.01182    0.00083    0.00543
 29 Cu    0.01346   -0.00411   -0.01138
 30 Cu    0.00172    0.00384    0.05575
 31 Cu    0.00135   -0.00696    0.03743
 32 Cu    0.01706   -0.00798   -0.03448
 33 Cu   -0.00692   -0.00881   -0.05879
 34 Cu    0.00798    0.00242    0.00004
 35 Cu    0.01439    0.00134    0.00763
 36 Cu    0.00998   -0.00809    0.01756
 37 Cu    0.01400   -0.00199    0.00065
 38 Cu   -0.00229   -0.00382    0.05755
 39 Cu   -0.00262    0.00849    0.05129
 40 Cu    0.01325    0.00323   -0.03747
 41 Cu    0.00042    0.00432   -0.03457
 42 Cu    0.00977    0.00100   -0.01133
 43 Cu    0.00916   -0.00424   -0.00320
 44 Cu    0.01168   -0.01632    0.00809
 45 Cu    0.01263   -0.00984    0.00099
 46 Cu    0.01573   -0.03390    0.02915
 47 Cu    0.01260   -0.01448    0.00091
 48 H     0.01432   -0.01050    0.00692
 49 H    -0.02167   -0.01287    0.00700
 50 H    -0.01825   -0.00519    0.04019
 51 H     0.02319   -0.00128   -0.03211
 52 H    -0.41109    0.26711   -0.32163
 53 H     0.02624    0.00474    0.00502
 54 H    -0.00565   -0.00047    0.01079
 55 H     0.01437    0.01313    0.03883
 56 H    -0.07844    0.14754   -0.05322
 57 H    -0.00674   -0.02105    0.00568
 58 H    -0.03259   -0.01582   -0.00065
 59 H    -0.00040   -0.02455    0.00855
 60 H     0.00789   -0.01434    0.01558
 61 H    -0.01384   -0.02326    0.00771
 62 H    -0.00553   -0.02441    0.01290
 63 H    -0.00750   -0.03441   -0.02412
 64 H     0.00451   -0.01414    0.00676
 65 O     0.02653   -0.00208    0.03757
 66 O     0.11379   -0.21263    0.11779
 67 O    -0.00455   -0.03196   -0.01485
 68 O     0.00115   -0.03442    0.00745
 69 O    -0.01019    0.02077    0.01356
 70 O     0.00970   -0.01066    0.00601
 71 O    -0.00126    0.00402   -0.01822
 72 O     0.00910    0.00035    0.00499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178935    1.471688   14.188590    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469059    3.693162   14.185522    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747945    1.473983   14.192231    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028659    3.703522   14.213376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368313    4.426409   16.284093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055836    2.190873   16.281933    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809970    4.409071   16.332022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479528    2.174596   16.277155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750567    5.921841   14.195445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030023    8.147706   14.194529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316729    5.921154   14.200075    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598725    8.148077   14.191024    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618061    6.662355   16.282774    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331290    8.890655   16.285455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.068527    6.666393   16.287796    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319582    1.471118   14.185219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.630319    3.707832   14.213297    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.245995    4.430996   16.354804    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625720    2.203208   16.274325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179918    5.921434   14.198013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460165    8.124393   14.212643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755747    8.869081   16.271845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493925    6.620786   16.369154    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189386    8.867280   16.270179    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278361    1.245571   20.038364    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056257    2.104838   19.084058    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864079    2.091046   20.965919    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918087    4.282701   20.031999    ( 0.0000,  0.0000,  0.0000)
  52 H      2.651980    4.986096   17.372770    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601710    3.586980   20.091391    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016273    4.666155   19.030871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506035    1.309111   20.878789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252122    3.457841   20.311363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462471    5.923797   20.770394    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770980    6.694510   20.969775    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793279    8.744356   20.037940    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999107    8.920514   19.033898    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624037    7.854187   20.443458    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975073    8.510670   18.967642    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701176    5.672260   20.471173    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621679    7.271204   20.544644    ( 0.0000,  0.0000,  0.0000)
  65 O      7.449635    2.121842   19.990569    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886737    4.247906   19.778453    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100301    8.723836   19.924292    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903853    2.157684   21.225433    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078234    6.801652   21.065919    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814662    8.750924   19.988293    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095487    4.470898   19.995408    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171710    6.489364   20.831285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:56  -3.88   +inf  -266.330248    4             
iter:   2  02:08:01  -4.45  -3.11  -266.321660    3             
iter:   3  02:09:06  -5.09  -3.27  -266.316269    3             
iter:   4  02:10:11  -5.38  -3.49  -266.314746    3             
iter:   5  02:11:16  -5.29  -3.78  -266.314671    3             
iter:   6  02:12:21  -5.98  -3.79  -266.314487    3             
iter:   7  02:13:26  -5.62  -3.94  -266.314186    3             
iter:   8  02:14:31  -6.95  -4.15  -266.314168    2             
iter:   9  02:15:36  -6.24  -4.18  -266.314196    2             
iter:  10  02:16:40  -7.00  -4.51  -266.314158    2             
iter:  11  02:17:45  -7.38  -4.63  -266.314177    2             
iter:  12  02:18:50  -7.85  -4.80  -266.314171    1             

Converged after 12 iterations.

Dipole moment: (24.683946, 27.064804, -1.142523) |e|*Ang

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

Kinetic:       -609.309236
Potential:     +456.994101
External:        +0.000000
XC:            -124.650328
Entropy (-ST):   -0.541423
Local:          +10.922004
--------------------------
Free energy:   -266.584883
Extrapolated:  -266.314171

Fermi level: -3.26406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54277    0.23549
  0   295     -3.43128    0.21047
  0   296     -3.38057    0.19057
  0   297     -3.27969    0.13475

  1   294     -3.67590    0.24600
  1   295     -3.55899    0.23756
  1   296     -3.49369    0.22714
  1   297     -3.38629    0.19312



Forces in eV/Ang:
  0 Cu    0.01210   -0.00229    0.03858
  1 Cu    0.00251   -0.00724    0.04050
  2 Cu   -0.01278   -0.00164    0.03696
  3 Cu   -0.00359    0.00309    0.04628
  4 Cu    0.04489   -0.00933   -0.06466
  5 Cu    0.01486   -0.04083    0.01660
  6 Cu    0.01614    0.02986    0.07649
  7 Cu    0.00264   -0.00971   -0.01934
  8 Cu    0.00871   -0.00688   -0.00571
  9 Cu    0.00715   -0.00056    0.01330
 10 Cu    0.00782   -0.00756   -0.00768
 11 Cu    0.00536   -0.00466    0.00172
 12 Cu    0.02093   -0.00002    0.00020
 13 Cu    0.01374   -0.01926    0.00587
 14 Cu    0.03021   -0.02141    0.06455
 15 Cu    0.00847   -0.01524   -0.01087
 16 Cu    0.00206   -0.00211    0.02590
 17 Cu    0.00622    0.01205    0.03428
 18 Cu    0.00112   -0.00275    0.05112
 19 Cu   -0.00251    0.01105    0.04342
 20 Cu    0.00549   -0.00863   -0.00931
 21 Cu    0.02834   -0.02112   -0.02900
 22 Cu   -0.00801   -0.00886   -0.01251
 23 Cu    0.00441   -0.00719    0.01048
 24 Cu    0.01193   -0.00432   -0.00345
 25 Cu    0.00879   -0.00578   -0.01307
 26 Cu    0.00994   -0.00416   -0.00063
 27 Cu    0.00007   -0.00342   -0.01069
 28 Cu    0.01271   -0.00086    0.00484
 29 Cu    0.01626   -0.00207   -0.00986
 30 Cu    0.00178    0.00390    0.05715
 31 Cu    0.00113   -0.00649    0.03835
 32 Cu    0.01836   -0.00863   -0.03445
 33 Cu   -0.00840   -0.01071   -0.06282
 34 Cu    0.00925    0.00297   -0.00271
 35 Cu    0.01256    0.00099    0.00340
 36 Cu   -0.00076   -0.01247    0.01207
 37 Cu    0.01283   -0.00392    0.00414
 38 Cu   -0.00277   -0.00400    0.05825
 39 Cu   -0.00276    0.00805    0.05187
 40 Cu    0.01339    0.00323   -0.03939
 41 Cu    0.00237    0.00549   -0.03840
 42 Cu    0.00999    0.00089   -0.01845
 43 Cu    0.00606   -0.00269   -0.00331
 44 Cu    0.01015   -0.01541    0.00762
 45 Cu    0.01066   -0.00913    0.00266
 46 Cu    0.01367   -0.02857    0.03181
 47 Cu    0.01025   -0.01458    0.00090
 48 H     0.01030   -0.00733    0.00739
 49 H    -0.00383   -0.01232    0.05002
 50 H    -0.03590   -0.00370    0.04324
 51 H     0.12194   -0.01325   -0.06274
 52 H    -0.40577    0.27221   -0.30278
 53 H     0.02380   -0.00564    0.00434
 54 H    -0.01261    0.00433   -0.01758
 55 H     0.01276    0.00644    0.03705
 56 H    -0.01697    0.03206    0.02733
 57 H    -0.01385   -0.00235    0.01114
 58 H    -0.02709   -0.01322   -0.00156
 59 H     0.02067   -0.01901    0.00574
 60 H     0.00834   -0.01341    0.00916
 61 H    -0.01708   -0.02596    0.00719
 62 H    -0.00637   -0.02846   -0.00793
 63 H     0.03049    0.01976    0.00043
 64 H     0.01282   -0.02642    0.01189
 65 O     0.00597   -0.00914   -0.01541
 66 O    -0.06009   -0.04754    0.06140
 67 O     0.00212   -0.02033    0.00700
 68 O     0.02667   -0.04162    0.00898
 69 O    -0.00813   -0.01200    0.00396
 70 O    -0.01825   -0.00462    0.00751
 71 O     0.01648    0.01389    0.00927
 72 O    -0.05043   -0.05959   -0.03262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.181197    1.470718   14.188464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470580    3.692330   14.183470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750179    1.472922   14.191806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030553    3.702201   14.211381    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371125    4.425120   16.282520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058937    2.189229   16.281010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813231    4.407471   16.327216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482332    2.173980   16.275904    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752300    5.921234   14.193370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032294    8.146482   14.194251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318681    5.919707   14.199277    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600794    8.146825   14.191028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620418    6.660288   16.281447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334130    8.889352   16.285874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.070513    6.664762   16.286265    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321612    1.470011   14.185234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632516    3.706778   14.213348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249281    4.429142   16.353971    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628510    2.202087   16.274062    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181986    5.920242   14.197233    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462346    8.123573   14.211953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758889    8.867982   16.271402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.496681    6.618879   16.365556    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192479    8.865879   16.270075    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281758    1.245646   20.040702    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058525    2.103731   19.087198    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861525    2.092970   20.969737    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921086    4.290681   20.031059    ( 0.0000,  0.0000,  0.0000)
  52 H      2.647464    4.972182   17.363327    ( 0.0000,  0.0000,  0.0000)
  53 H      0.602364    3.587780   20.092468    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019642    4.665637   19.030883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505463    1.312098   20.881817    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246126    3.464061   20.307330    ( 0.0000,  0.0000,  0.0000)
  57 H      0.460874    5.924573   20.771129    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768953    6.695873   20.970969    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793353    8.739596   20.039592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999097    8.918829   19.036006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622944    7.852106   20.446402    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972915    8.508533   18.969417    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703176    5.676858   20.470517    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624628    7.275091   20.545235    ( 0.0000,  0.0000,  0.0000)
  65 O      7.452460    2.121809   19.991812    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882911    4.248172   19.779340    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100868    8.721743   19.926008    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903080    2.159620   21.224473    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077641    6.802529   21.067536    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813767    8.749853   19.990273    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094978    4.472896   19.996852    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171431    6.491051   20.830712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:16  -3.88   +inf  -266.320621    3             
iter:   2  02:23:21  -4.96  -3.32  -266.318242    2             
iter:   3  02:24:26  -5.43  -3.38  -266.316761    2             
iter:   4  02:25:31  -4.87  -3.51  -266.315041    3             
iter:   5  02:26:36  -5.72  -3.75  -266.314655    3             
iter:   6  02:27:40  -6.02  -3.94  -266.314634    3             
iter:   7  02:28:45  -6.16  -4.09  -266.314616    2             
iter:   8  02:29:50  -6.82  -4.26  -266.314556    2             
iter:   9  02:30:55  -6.91  -4.32  -266.314518    2             
iter:  10  02:32:00  -7.09  -4.39  -266.314511    2             
iter:  11  02:33:05  -7.36  -4.53  -266.314501    2             
iter:  12  02:34:10  -7.86  -4.72  -266.314493    2             

Converged after 12 iterations.

Dipole moment: (24.512111, 27.304474, -1.140558) |e|*Ang

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

Kinetic:       -608.021175
Potential:     +456.027764
External:        +0.000000
XC:            -124.983071
Entropy (-ST):   -0.541064
Local:          +10.932521
--------------------------
Free energy:   -266.585025
Extrapolated:  -266.314493

Fermi level: -3.26225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54135    0.23555
  0   295     -3.42926    0.21040
  0   296     -3.37872    0.19055
  0   297     -3.27796    0.13480

  1   294     -3.67283    0.24595
  1   295     -3.55841    0.23770
  1   296     -3.49177    0.22712
  1   297     -3.38480    0.19326



Forces in eV/Ang:
  0 Cu    0.01209   -0.00219    0.03912
  1 Cu    0.00222   -0.00730    0.04116
  2 Cu   -0.01275   -0.00163    0.03782
  3 Cu   -0.00352    0.00301    0.04674
  4 Cu    0.04667   -0.01231   -0.07030
  5 Cu    0.01616   -0.04120    0.01503
  6 Cu    0.01954    0.02818    0.07470
  7 Cu    0.00466   -0.01047   -0.01971
  8 Cu    0.00535   -0.00853   -0.00543
  9 Cu    0.00764   -0.00389    0.01491
 10 Cu    0.00579   -0.00776   -0.00715
 11 Cu    0.00800   -0.00548    0.00463
 12 Cu    0.01737   -0.00106    0.00371
 13 Cu    0.01294   -0.01807    0.00627
 14 Cu    0.04124   -0.02392    0.06011
 15 Cu    0.00978   -0.02227   -0.01002
 16 Cu    0.00208   -0.00181    0.02635
 17 Cu    0.00612    0.01199    0.03484
 18 Cu    0.00088   -0.00265    0.05112
 19 Cu   -0.00249    0.01112    0.04353
 20 Cu    0.00781   -0.00868   -0.01015
 21 Cu    0.03115   -0.02185   -0.03478
 22 Cu   -0.00652   -0.01082   -0.01483
 23 Cu    0.00616   -0.00713    0.01458
 24 Cu    0.01212   -0.00080   -0.00337
 25 Cu    0.00844   -0.00318   -0.01342
 26 Cu    0.00879   -0.00112   -0.00008
 27 Cu    0.00057    0.00118   -0.00700
 28 Cu    0.01311   -0.00342    0.00264
 29 Cu    0.01786   -0.00027   -0.00695
 30 Cu    0.00169    0.00361    0.05834
 31 Cu    0.00126   -0.00642    0.03920
 32 Cu    0.02017   -0.00934   -0.03347
 33 Cu   -0.00945   -0.01296   -0.06579
 34 Cu    0.01051    0.00168   -0.00427
 35 Cu    0.01026   -0.00074   -0.00019
 36 Cu   -0.01825   -0.01632    0.00314
 37 Cu    0.01145   -0.00736    0.00367
 38 Cu   -0.00261   -0.00381    0.05876
 39 Cu   -0.00277    0.00787    0.05212
 40 Cu    0.01413    0.00318   -0.04087
 41 Cu    0.00426    0.00687   -0.04228
 42 Cu    0.01026    0.00089   -0.02508
 43 Cu    0.00165    0.00026   -0.00450
 44 Cu    0.00764   -0.01245    0.00885
 45 Cu    0.00762   -0.01064    0.00354
 46 Cu    0.01172   -0.01953    0.03509
 47 Cu    0.00897   -0.01482    0.00121
 48 H     0.00355   -0.00092    0.00300
 49 H    -0.02771   -0.01529   -0.00837
 50 H     0.06824   -0.01741    0.01325
 51 H    -0.12853   -0.02275    0.01118
 52 H    -0.39945    0.28102   -0.27440
 53 H     0.03086    0.00595    0.00170
 54 H    -0.01599   -0.00038    0.00829
 55 H    -0.01336   -0.06551    0.00731
 56 H     0.06281   -0.15655    0.15744
 57 H    -0.00951   -0.00813    0.00614
 58 H     0.01119   -0.01008    0.00062
 59 H    -0.01396   -0.01238    0.00143
 60 H     0.00369   -0.01228    0.00753
 61 H    -0.01544   -0.02248    0.00293
 62 H    -0.00275   -0.02396    0.00505
 63 H    -0.02340   -0.06312   -0.04031
 64 H    -0.00908   -0.01765    0.00198
 65 O     0.04032   -0.01351    0.05414
 66 O     0.14857    0.16961   -0.16606
 67 O    -0.00689   -0.02378   -0.00482
 68 O    -0.05301    0.04039    0.08417
 69 O    -0.06248   -0.01845    0.00347
 70 O     0.02913   -0.00110    0.00430
 71 O    -0.00144    0.00940   -0.02608
 72 O     0.03810    0.02339    0.03491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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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     1.183577    1.469549   14.188266    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472023    3.691468   14.181740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752428    1.471797   14.191180    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032769    3.700706   14.209076    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374458    4.424137   16.281116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062419    2.187070   16.280353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817424    4.405628   16.322843    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485265    2.173224   16.274567    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754097    5.920523   14.191606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035009    8.145370   14.193827    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320690    5.918251   14.197837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603064    8.145659   14.190995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622695    6.658327   16.279964    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337254    8.887946   16.286497    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072624    6.663329   16.284432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323913    1.469205   14.185148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634758    3.705723   14.213258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.252137    4.426727   16.353493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631288    2.200871   16.274152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184082    5.919044   14.196698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464784    8.122667   14.211205    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762089    8.867111   16.271147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499619    6.617295   16.362039    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195624    8.864368   16.270065    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285381    1.245779   20.043445    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059860    2.101732   19.089629    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862062    2.094524   20.973269    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916901    4.298151   20.031002    ( 0.0000,  0.0000,  0.0000)
  52 H      2.641050    4.954535   17.353194    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604536    3.588831   20.093528    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022499    4.664853   19.031164    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503845    1.312003   20.884142    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242509    3.461914   20.310562    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458814    5.924980   20.772090    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767673    6.696892   20.972361    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792748    8.734082   20.041432    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999169    8.915785   19.038336    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621232    7.849056   20.449550    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970618    8.505416   18.971568    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704028    5.678732   20.467872    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627403    7.278636   20.546045    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457349    2.121148   19.995777    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886211    4.257816   19.771911    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101193    8.718595   19.927591    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899041    2.164177   21.226477    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074009    6.802516   21.069395    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814405    8.748934   19.992488    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094304    4.475379   19.996880    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173265    6.494369   20.832016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:00  -3.42   +inf  -266.419374    4             
iter:   2  02:37:05  -3.59  -2.71  -266.373950    3             
iter:   3  02:38:10  -4.32  -2.85  -266.326207    3             
iter:   4  02:39:15  -4.62  -3.25  -266.318808    3             
iter:   5  02:40:20  -4.79  -3.53  -266.316644    3             
iter:   6  02:41:25  -5.63  -3.52  -266.315614    3             
iter:   7  02:42:30  -5.02  -3.68  -266.315298    2             
iter:   8  02:43:35  -6.17  -3.80  -266.314834    3             
iter:   9  02:44:40  -5.64  -3.89  -266.314713    3             
iter:  10  02:45:45  -6.66  -4.26  -266.314668    2             
iter:  11  02:46:50  -6.47  -4.45  -266.314695    2             
iter:  12  02:47:55  -7.23  -4.49  -266.314722    2             
iter:  13  02:49:00  -7.22  -4.54  -266.314686    2             
iter:  14  02:50:05  -7.35  -4.66  -266.314667    2             
iter:  15  02:51:10  -7.54  -4.85  -266.314660    2             

Converged after 15 iterations.

Dipole moment: (24.528868, 27.566383, -1.134610) |e|*Ang

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

Kinetic:       -608.854050
Potential:     +456.631110
External:        +0.000000
XC:            -124.732456
Entropy (-ST):   -0.540898
Local:          +10.911185
--------------------------
Free energy:   -266.585109
Extrapolated:  -266.314660

Fermi level: -3.25740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53684    0.23559
  0   295     -3.42451    0.21043
  0   296     -3.37357    0.19041
  0   297     -3.27346    0.13502

  1   294     -3.66630    0.24588
  1   295     -3.55491    0.23786
  1   296     -3.48669    0.22707
  1   297     -3.38037    0.19344



Forces in eV/Ang:
  0 Cu    0.01204   -0.00210    0.03910
  1 Cu    0.00211   -0.00768    0.04073
  2 Cu   -0.01284   -0.00166    0.03782
  3 Cu   -0.00371    0.00247    0.04661
  4 Cu    0.04783   -0.01447   -0.07593
  5 Cu    0.01772   -0.04201    0.01196
  6 Cu    0.02244    0.02637    0.07005
  7 Cu    0.00674   -0.01128   -0.02171
  8 Cu    0.00249   -0.00771   -0.00454
  9 Cu    0.01064   -0.00493    0.01750
 10 Cu    0.00450   -0.00633   -0.00469
 11 Cu    0.00764   -0.00428    0.01149
 12 Cu    0.01293   -0.00398    0.00450
 13 Cu    0.01221   -0.01412    0.00627
 14 Cu    0.03589   -0.02896    0.06669
 15 Cu    0.01000   -0.02287   -0.00485
 16 Cu    0.00233   -0.00166    0.02593
 17 Cu    0.00607    0.01230    0.03485
 18 Cu    0.00068   -0.00258    0.05095
 19 Cu   -0.00233    0.01158    0.04324
 20 Cu    0.01006   -0.00867   -0.01311
 21 Cu    0.03247   -0.02230   -0.04093
 22 Cu   -0.00426   -0.01240   -0.01827
 23 Cu    0.00787   -0.00857    0.01881
 24 Cu    0.00872    0.00230   -0.00256
 25 Cu    0.00621   -0.00141   -0.00892
 26 Cu    0.00699    0.00106   -0.00098
 27 Cu    0.00145    0.00408   -0.00355
 28 Cu    0.01210   -0.00459    0.00124
 29 Cu    0.02248    0.00246   -0.00518
 30 Cu    0.00173    0.00328    0.05866
 31 Cu    0.00146   -0.00671    0.03884
 32 Cu    0.02210   -0.01061   -0.03471
 33 Cu   -0.00904   -0.01495   -0.06912
 34 Cu    0.00905   -0.00074   -0.00401
 35 Cu    0.00776   -0.00189   -0.00219
 36 Cu   -0.02673   -0.02003   -0.00923
 37 Cu    0.01020   -0.01032    0.00443
 38 Cu   -0.00272   -0.00380    0.05846
 39 Cu   -0.00298    0.00822    0.05199
 40 Cu    0.01569    0.00285   -0.04258
 41 Cu    0.00638    0.00726   -0.04532
 42 Cu    0.01148    0.00101   -0.03001
 43 Cu   -0.00127    0.00215   -0.00600
 44 Cu    0.00575   -0.01004    0.01014
 45 Cu    0.00544   -0.01316    0.00254
 46 Cu    0.00503   -0.01466    0.02958
 47 Cu    0.00711   -0.01329    0.00075
 48 H     0.02550   -0.03951    0.00781
 49 H     0.02221   -0.01037    0.10449
 50 H    -0.08883    0.01001    0.05190
 51 H     0.19205   -0.00667   -0.10055
 52 H    -0.38822    0.28652   -0.24003
 53 H     0.03046    0.00310    0.00240
 54 H    -0.01906    0.01056   -0.04241
 55 H     0.01386    0.02658    0.03963
 56 H    -0.01917    0.15034   -0.06172
 57 H    -0.02262    0.00921    0.01243
 58 H    -0.07658   -0.02026   -0.01007
 59 H     0.01862   -0.00462   -0.00149
 60 H     0.00898   -0.00774   -0.01746
 61 H    -0.01654   -0.01462   -0.00103
 62 H    -0.00141   -0.02477   -0.00316
 63 H     0.01977    0.01304   -0.00604
 64 H    -0.01728   -0.01312   -0.00057
 65 O    -0.05144    0.02819   -0.07829
 66 O    -0.09104   -0.20961    0.22131
 67 O    -0.00350   -0.03151    0.00457
 68 O     0.07874   -0.07860   -0.01789
 69 O     0.05908   -0.01834    0.00109
 70 O    -0.01334   -0.00894    0.01943
 71 O     0.02027   -0.00280    0.02333
 72 O    -0.00853   -0.07019   -0.01385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183567    1.469524   14.188263    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472036    3.691456   14.181843    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752410    1.471806   14.191162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032823    3.700694   14.209097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374520    4.424176   16.281157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062480    2.187017   16.280408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817599    4.405525   16.323010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485291    2.173198   16.274613    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754123    5.920489   14.191724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035054    8.145431   14.193803    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320675    5.918273   14.197752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603079    8.145705   14.190979    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622683    6.658386   16.279966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337293    8.887920   16.286518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072697    6.663409   16.284381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323947    1.469244   14.185128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634742    3.705716   14.213213    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251999    4.426597   16.353470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631268    2.200832   16.274229    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184048    5.919065   14.196726    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464806    8.122682   14.211203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762070    8.867141   16.271167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499573    6.617448   16.361979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195606    8.864376   16.270072    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285664    1.245382   20.043570    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060169    2.101595   19.090671    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861073    2.094718   20.973637    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918793    4.298177   20.029979    ( 0.0000,  0.0000,  0.0000)
  52 H      2.640503    4.953825   17.353279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604880    3.588848   20.093535    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022315    4.664929   19.030686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503929    1.312306   20.884358    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242164    3.463399   20.309792    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458578    5.925072   20.772217    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766892    6.696683   20.972281    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792951    8.733993   20.041439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999258    8.915522   19.038127    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621079    7.848916   20.449540    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970604    8.505179   18.971543    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704248    5.678917   20.467808    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627270    7.278559   20.546072    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456840    2.121441   19.994973    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885178    4.255770   19.774234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101177    8.718271   19.927652    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899751    2.163435   21.226052    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074635    6.802322   21.069420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814280    8.748839   19.992698    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094513    4.475350   19.997095    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173204    6.493694   20.831886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:53:01  -4.79   +inf  -266.321373    3             
iter:   2  02:54:06  -4.92  -3.37  -266.319510    3             
iter:   3  02:55:11  -5.57  -3.48  -266.317285    3             
iter:   4  02:56:16  -5.64  -3.87  -266.316736    3             
iter:   5  02:57:21  -5.97  -4.03  -266.316518    3             
iter:   6  02:58:26  -6.60  -4.10  -266.316462    2             
iter:   7  02:59:31  -6.34  -4.49  -266.316550    2             
iter:   8  03:00:36  -7.45  -4.38  -266.316512    2             

Converged after 8 iterations.

Dipole moment: (24.488370, 27.584895, -1.139137) |e|*Ang

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

Kinetic:       -608.967384
Potential:     +456.777953
External:        +0.000000
XC:            -124.797060
Entropy (-ST):   -0.540783
Local:          +10.940369
--------------------------
Free energy:   -266.586904
Extrapolated:  -266.316512

Fermi level: -3.25997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53937    0.23559
  0   295     -3.42695    0.21039
  0   296     -3.37613    0.19040
  0   297     -3.27592    0.13495

  1   294     -3.66895    0.24588
  1   295     -3.55752    0.23786
  1   296     -3.48927    0.22707
  1   297     -3.38300    0.19347



Forces in eV/Ang:
  0 Cu    0.01221   -0.00229    0.04253
  1 Cu    0.00194   -0.00768    0.04428
  2 Cu   -0.01275   -0.00183    0.04141
  3 Cu   -0.00345    0.00254    0.05013
  4 Cu    0.04768   -0.01421   -0.07386
  5 Cu    0.01779   -0.04225    0.01343
  6 Cu    0.02257    0.02660    0.07168
  7 Cu    0.00666   -0.01153   -0.02007
  8 Cu    0.00303   -0.00689   -0.00285
  9 Cu    0.01066   -0.00523    0.01717
 10 Cu    0.00482   -0.00577   -0.00325
 11 Cu    0.00778   -0.00477    0.01260
 12 Cu    0.01277   -0.00434    0.00963
 13 Cu    0.01253   -0.01394    0.00934
 14 Cu    0.03767   -0.02753    0.06579
 15 Cu    0.01021   -0.02423   -0.00128
 16 Cu    0.00210   -0.00133    0.02942
 17 Cu    0.00595    0.01229    0.03847
 18 Cu    0.00066   -0.00230    0.05462
 19 Cu   -0.00247    0.01156    0.04685
 20 Cu    0.01017   -0.00881   -0.01176
 21 Cu    0.03223   -0.02217   -0.03939
 22 Cu   -0.00391   -0.01231   -0.01679
 23 Cu    0.00755   -0.00897    0.01891
 24 Cu    0.00894    0.00189   -0.00194
 25 Cu    0.00721   -0.00222   -0.00784
 26 Cu    0.00752    0.00043    0.00006
 27 Cu    0.00246    0.00254    0.00344
 28 Cu    0.01250   -0.00418    0.00719
 29 Cu    0.02101    0.00027    0.00137
 30 Cu    0.00147    0.00308    0.06217
 31 Cu    0.00136   -0.00659    0.04243
 32 Cu    0.02221   -0.01078   -0.03284
 33 Cu   -0.00888   -0.01463   -0.06698
 34 Cu    0.00949   -0.00047   -0.00235
 35 Cu    0.00858   -0.00219   -0.00019
 36 Cu   -0.02748   -0.01938   -0.00440
 37 Cu    0.01089   -0.00972    0.00820
 38 Cu   -0.00249   -0.00348    0.06219
 39 Cu   -0.00275    0.00809    0.05577
 40 Cu    0.01582    0.00243   -0.04103
 41 Cu    0.00630    0.00690   -0.04398
 42 Cu    0.01140    0.00111   -0.02772
 43 Cu   -0.00076    0.00138   -0.00551
 44 Cu    0.00585   -0.01035    0.01043
 45 Cu    0.00570   -0.01302    0.00991
 46 Cu    0.00618   -0.01507    0.03511
 47 Cu    0.00801   -0.01294    0.00770
 48 H     0.00627   -0.01173    0.00253
 49 H    -0.01250   -0.01192    0.02507
 50 H    -0.02009   -0.00114    0.03356
 51 H     0.06705   -0.01277   -0.05990
 52 H    -0.38720    0.28872   -0.24124
 53 H     0.02735    0.00024    0.00114
 54 H    -0.02027    0.00486   -0.01137
 55 H     0.00834    0.00004    0.02952
 56 H     0.01335    0.05376    0.00550
 57 H    -0.01114   -0.01057    0.00441
 58 H    -0.03573   -0.01709   -0.00715
 59 H     0.00917   -0.00402   -0.00198
 60 H     0.00509   -0.01082   -0.00127
 61 H    -0.01605   -0.01858   -0.00043
 62 H    -0.00063   -0.02359   -0.00166
 63 H     0.00837   -0.01109   -0.01456
 64 H    -0.00853   -0.02636    0.00354
 65 O     0.00472   -0.00072   -0.00152
 66 O    -0.00255   -0.10888    0.11010
 67 O    -0.00606   -0.02150   -0.00012
 68 O     0.02647   -0.05646    0.01840
 69 O     0.00471   -0.00254    0.00360
 70 O    -0.00081   -0.00966    0.00019
 71 O     0.01434    0.00562   -0.01081
 72 O    -0.00537   -0.03768   -0.01083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183552    1.469483   14.188277    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472063    3.691427   14.182053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752377    1.471831   14.191142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032940    3.700661   14.209154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374649    4.424255   16.281305    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062614    2.186910   16.280562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817990    4.405329   16.323346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485351    2.173130   16.274755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754174    5.920413   14.191972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035152    8.145553   14.193758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320657    5.918309   14.197587    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603117    8.145793   14.190957    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622669    6.658490   16.280057    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337379    8.887870   16.286632    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072832    6.663551   16.284357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324023    1.469330   14.185106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634721    3.705699   14.213143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251706    4.426336   16.353486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631238    2.200757   16.274436    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183983    5.919098   14.196790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464853    8.122711   14.211203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762034    8.867207   16.271299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499491    6.617765   16.361921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195579    8.864397   16.270171    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286019    1.244891   20.043766    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060390    2.101290   19.091881    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859846    2.094984   20.974179    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921203    4.298157   20.028344    ( 0.0000,  0.0000,  0.0000)
  52 H      2.639363    4.952361   17.353442    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605559    3.588847   20.093534    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021913    4.665020   19.030071    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504036    1.312612   20.884682    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241845    3.465326   20.309000    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458225    5.925020   20.772382    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765765    6.696287   20.972150    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793261    8.733817   20.041447    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999395    8.914936   19.037892    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620765    7.848573   20.449527    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970585    8.504697   18.971511    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704571    5.679014   20.467573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627097    7.278238   20.546178    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456462    2.121701   19.994229    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884108    4.252721   19.777731    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101109    8.717715   19.927720    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900598    2.162159   21.225606    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075274    6.802111   21.069502    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814170    8.748631   19.992899    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094875    4.475396   19.997122    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173114    6.492673   20.831653    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:33  -4.55   +inf  -266.320602    3             
iter:   2  03:05:38  -5.43  -3.43  -266.318147    3             
iter:   3  03:06:43  -5.41  -3.72  -266.317910    3             
iter:   4  03:07:48  -5.61  -3.62  -266.317109    3             
iter:   5  03:08:53  -5.67  -3.88  -266.316578    3             
iter:   6  03:09:58  -6.14  -4.12  -266.316572    3             
iter:   7  03:11:03  -6.28  -4.24  -266.316584    2             
iter:   8  03:12:08  -7.68  -4.37  -266.316553    2             

Converged after 8 iterations.

Dipole moment: (24.447845, 27.617204, -1.141032) |e|*Ang

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

Kinetic:       -608.280244
Potential:     +456.250398
External:        +0.000000
XC:            -124.961720
Entropy (-ST):   -0.540725
Local:          +10.945375
--------------------------
Free energy:   -266.586915
Extrapolated:  -266.316553

Fermi level: -3.26161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54094    0.23558
  0   295     -3.42863    0.21040
  0   296     -3.37796    0.19049
  0   297     -3.27756    0.13494

  1   294     -3.67054    0.24588
  1   295     -3.55917    0.23786
  1   296     -3.49099    0.22709
  1   297     -3.38460    0.19345



Forces in eV/Ang:
  0 Cu    0.01222   -0.00199    0.04181
  1 Cu    0.00225   -0.00744    0.04349
  2 Cu   -0.01313   -0.00160    0.04033
  3 Cu   -0.00369    0.00250    0.04939
  4 Cu    0.04794   -0.01406   -0.07348
  5 Cu    0.01774   -0.04217    0.01360
  6 Cu    0.02239    0.02655    0.07112
  7 Cu    0.00702   -0.01117   -0.01978
  8 Cu    0.00297   -0.00606   -0.00169
  9 Cu    0.01056   -0.00499    0.01703
 10 Cu    0.00574   -0.00578   -0.00231
 11 Cu    0.00677   -0.00506    0.01281
 12 Cu    0.01316   -0.00543    0.00779
 13 Cu    0.01239   -0.01454    0.00714
 14 Cu    0.03182   -0.02506    0.06499
 15 Cu    0.00964   -0.02352   -0.00296
 16 Cu    0.00227   -0.00156    0.02864
 17 Cu    0.00579    0.01221    0.03757
 18 Cu    0.00093   -0.00252    0.05392
 19 Cu   -0.00206    0.01141    0.04613
 20 Cu    0.01022   -0.00859   -0.01183
 21 Cu    0.03213   -0.02245   -0.03915
 22 Cu   -0.00411   -0.01249   -0.01729
 23 Cu    0.00750   -0.00910    0.01758
 24 Cu    0.00894    0.00241   -0.00156
 25 Cu    0.00754   -0.00212   -0.00671
 26 Cu    0.00644    0.00079    0.00019
 27 Cu    0.00215    0.00182    0.00238
 28 Cu    0.01171   -0.00276    0.00601
 29 Cu    0.02079   -0.00017    0.00057
 30 Cu    0.00181    0.00324    0.06147
 31 Cu    0.00131   -0.00654    0.04142
 32 Cu    0.02193   -0.01053   -0.03324
 33 Cu   -0.00888   -0.01477   -0.06709
 34 Cu    0.00884   -0.00144   -0.00128
 35 Cu    0.00924   -0.00249    0.00104
 36 Cu   -0.02477   -0.01845   -0.00464
 37 Cu    0.01147   -0.00942    0.00692
 38 Cu   -0.00294   -0.00377    0.06127
 39 Cu   -0.00301    0.00808    0.05491
 40 Cu    0.01564    0.00254   -0.04112
 41 Cu    0.00660    0.00670   -0.04331
 42 Cu    0.01166    0.00094   -0.02707
 43 Cu   -0.00058    0.00018   -0.00561
 44 Cu    0.00613   -0.00980    0.01010
 45 Cu    0.00773   -0.01174    0.00840
 46 Cu    0.00649   -0.01954    0.03473
 47 Cu    0.00711   -0.01106    0.00710
 48 H    -0.01242    0.01637   -0.00170
 49 H    -0.04778   -0.01453   -0.05483
 50 H     0.06598   -0.01634    0.01108
 51 H    -0.09494   -0.02146   -0.00340
 52 H    -0.38496    0.28718   -0.24378
 53 H     0.02497   -0.00217    0.00022
 54 H    -0.02009   -0.00077    0.01822
 55 H    -0.00147   -0.04141    0.01361
 56 H     0.05671   -0.08934    0.10838
 57 H     0.00008   -0.02842   -0.00270
 58 H     0.01682   -0.01210   -0.00191
 59 H    -0.00367   -0.00518   -0.00141
 60 H     0.00172   -0.01440    0.01597
 61 H    -0.01540   -0.02397    0.00150
 62 H    -0.00065   -0.02278    0.00193
 63 H    -0.00628   -0.04152   -0.02543
 64 H     0.00150   -0.03935    0.00850
 65 O     0.06630   -0.03116    0.08323
 66 O     0.11551    0.06389   -0.07218
 67 O    -0.00663   -0.01235   -0.00728
 68 O    -0.04253   -0.01014    0.07027
 69 O    -0.06679    0.00991    0.00543
 70 O     0.01692   -0.01217   -0.02031
 71 O     0.00925    0.01506   -0.04492
 72 O     0.00273    0.00900   -0.00379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183551    1.469481   14.188283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472066    3.691424   14.182076    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752376    1.471835   14.191144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032951    3.700656   14.209162    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374666    4.424261   16.281324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062630    2.186895   16.280578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818025    4.405314   16.323382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485357    2.173122   16.274772    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754179    5.920403   14.191998    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035164    8.145569   14.193754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320657    5.918313   14.197571    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603119    8.145803   14.190956    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622668    6.658499   16.280072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337388    8.887868   16.286649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072846    6.663565   16.284360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324031    1.469338   14.185108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634721    3.705696   14.213140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251680    4.426309   16.353495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631236    2.200750   16.274461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183976    5.919098   14.196797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464859    8.122715   14.211202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762035    8.867218   16.271318    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499483    6.617792   16.361919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195575    8.864405   16.270189    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285993    1.244934   20.043773    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060287    2.101246   19.091733    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859997    2.094964   20.974164    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920931    4.298126   20.028342    ( 0.0000,  0.0000,  0.0000)
  52 H      2.639226    4.952181   17.353452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605631    3.588837   20.093530    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021863    4.665010   19.030109    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504018    1.312512   20.884667    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241956    3.465083   20.309242    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458225    5.924945   20.772374    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765811    6.696256   20.972151    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793254    8.733795   20.041448    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999398    8.914854   19.037927    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620730    7.848514   20.449531    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970583    8.504643   18.971518    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704559    5.678922   20.467508    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627110    7.278152   20.546207    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456637    2.121621   19.994442    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884384    4.252911   19.777557    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101097    8.717684   19.927704    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900465    2.162150   21.225725    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075105    6.802136   21.069519    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814216    8.748599   19.992847    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094898    4.475435   19.996999    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173128    6.492705   20.831647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:11  -4.89   +inf  -266.324051    3             
iter:   2  03:18:16  -4.64  -3.28  -266.321508    2             
iter:   3  03:19:21  -5.46  -3.45  -266.316878    2             
iter:   4  03:20:26  -6.35  -4.09  -266.316773    2             
iter:   5  03:21:31  -6.40  -4.28  -266.316767    3             
iter:   6  03:22:36  -7.74  -4.68  -266.316753    2             

Converged after 6 iterations.

Dipole moment: (24.459614, 27.618723, -1.139551) |e|*Ang

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

Kinetic:       -608.295295
Potential:     +456.285081
External:        +0.000000
XC:            -124.942613
Entropy (-ST):   -0.540770
Local:          +10.906458
--------------------------
Free energy:   -266.587138
Extrapolated:  -266.316753

Fermi level: -3.26149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54092    0.23559
  0   295     -3.42856    0.21042
  0   296     -3.37787    0.19051
  0   297     -3.27749    0.13498

  1   294     -3.67031    0.24588
  1   295     -3.55902    0.23786
  1   296     -3.49090    0.22710
  1   297     -3.38441    0.19342



Forces in eV/Ang:
  0 Cu    0.01196   -0.00218    0.03866
  1 Cu    0.00201   -0.00750    0.04025
  2 Cu   -0.01279   -0.00176    0.03717
  3 Cu   -0.00367    0.00255    0.04616
  4 Cu    0.04788   -0.01393   -0.07463
  5 Cu    0.01787   -0.04200    0.01244
  6 Cu    0.02232    0.02683    0.07030
  7 Cu    0.00673   -0.01102   -0.02115
  8 Cu    0.00328   -0.00654   -0.00263
  9 Cu    0.01067   -0.00450    0.01587
 10 Cu    0.00544   -0.00619   -0.00362
 11 Cu    0.00688   -0.00419    0.01123
 12 Cu    0.01297   -0.00476    0.00461
 13 Cu    0.01228   -0.01432    0.00890
 14 Cu    0.03092   -0.02630    0.06469
 15 Cu    0.00999   -0.02313   -0.00274
 16 Cu    0.00233   -0.00147    0.02553
 17 Cu    0.00604    0.01212    0.03433
 18 Cu    0.00069   -0.00241    0.05067
 19 Cu   -0.00232    0.01140    0.04281
 20 Cu    0.01007   -0.00875   -0.01293
 21 Cu    0.03204   -0.02250   -0.04005
 22 Cu   -0.00409   -0.01261   -0.01801
 23 Cu    0.00745   -0.00856    0.01784
 24 Cu    0.00852    0.00152   -0.00117
 25 Cu    0.00738   -0.00180   -0.00662
 26 Cu    0.00695   -0.00003    0.00082
 27 Cu    0.00273    0.00311   -0.00381
 28 Cu    0.01244   -0.00397    0.00255
 29 Cu    0.02130    0.00119   -0.00506
 30 Cu    0.00175    0.00313    0.05814
 31 Cu    0.00152   -0.00655    0.03827
 32 Cu    0.02207   -0.01040   -0.03435
 33 Cu   -0.00875   -0.01459   -0.06807
 34 Cu    0.00889   -0.00155   -0.00262
 35 Cu    0.00901   -0.00179   -0.00033
 36 Cu   -0.02379   -0.01822   -0.00756
 37 Cu    0.01131   -0.01033    0.00496
 38 Cu   -0.00275   -0.00362    0.05804
 39 Cu   -0.00298    0.00810    0.05156
 40 Cu    0.01585    0.00241   -0.04210
 41 Cu    0.00655    0.00659   -0.04429
 42 Cu    0.01173    0.00092   -0.02822
 43 Cu   -0.00032    0.00093   -0.00504
 44 Cu    0.00611   -0.01043    0.01086
 45 Cu    0.00676   -0.01342    0.00366
 46 Cu    0.00529   -0.01776    0.02962
 47 Cu    0.00739   -0.01307    0.00169
 48 H    -0.00848    0.01058    0.00187
 49 H    -0.04096   -0.01383   -0.03849
 50 H     0.05557   -0.01514    0.01282
 51 H    -0.07853   -0.02451   -0.00249
 52 H    -0.38387    0.28729   -0.24174
 53 H     0.02559   -0.00211    0.00249
 54 H    -0.01851    0.00033    0.01276
 55 H    -0.00159   -0.03882    0.01367
 56 H     0.04977   -0.08041    0.10582
 57 H    -0.00105   -0.02486    0.00013
 58 H     0.01261   -0.01219   -0.00030
 59 H    -0.00319   -0.00444    0.00051
 60 H     0.00289   -0.01204    0.01347
 61 H    -0.01447   -0.02283    0.00300
 62 H    -0.00049   -0.02217    0.00164
 63 H    -0.00514   -0.03756   -0.02107
 64 H    -0.00136   -0.03639    0.00881
 65 O     0.06168   -0.03042    0.09041
 66 O     0.11470    0.06702   -0.07368
 67 O    -0.00312   -0.01595   -0.00011
 68 O    -0.05228    0.00863    0.06375
 69 O    -0.06758    0.00799    0.00865
 70 O     0.01609   -0.00819   -0.01177
 71 O     0.01919    0.01073   -0.03369
 72 O    -0.00189    0.00723    0.00220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183549    1.469476   14.188293    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472072    3.691419   14.182121    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752373    1.471841   14.191143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032976    3.700648   14.209174    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374700    4.424276   16.281352    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062663    2.186867   16.280615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818092    4.405281   16.323455    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485371    2.173108   16.274806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754191    5.920384   14.192052    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035187    8.145597   14.193747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320657    5.918322   14.197540    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603126    8.145823   14.190955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622668    6.658521   16.280085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337408    8.887861   16.286672    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072876    6.663596   16.284348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324047    1.469353   14.185107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634721    3.705692   14.213130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251630    4.426255   16.353504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631234    2.200733   16.274505    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183963    5.919101   14.196814    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464872    8.122722   14.211202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762035    8.867236   16.271343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499464    6.617851   16.361901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195567    8.864415   16.270208    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285950    1.245006   20.043796    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060101    2.101159   19.091482    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860271    2.094927   20.974139    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920433    4.298054   20.028339    ( 0.0000,  0.0000,  0.0000)
  52 H      2.638949    4.951822   17.353475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605776    3.588818   20.093529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021767    4.664995   19.030169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503981    1.312317   20.884637    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242161    3.464619   20.309721    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458222    5.924806   20.772367    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765892    6.696194   20.972157    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793241    8.733752   20.041456    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999409    8.914697   19.037991    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620662    7.848398   20.449543    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970582    8.504536   18.971533    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704539    5.678748   20.467390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627129    7.277986   20.546267    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456976    2.121464   19.994892    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884936    4.253303   19.777203    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101081    8.717610   19.927692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900170    2.162188   21.225946    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074763    6.802179   21.069562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814305    8.748546   19.992769    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094972    4.475503   19.996783    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173141    6.492764   20.831652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:11  -5.60   +inf  -266.317942    3             
iter:   2  03:26:16  -5.65  -3.74  -266.317643    3             
iter:   3  03:27:21  -6.38  -3.91  -266.317166    2             
iter:   4  03:28:26  -6.30  -4.31  -266.317111    3             
iter:   5  03:29:31  -7.14  -4.62  -266.317119    2             
iter:   6  03:30:36  -7.46  -4.61  -266.317097    2             

Converged after 6 iterations.

Dipole moment: (24.482741, 27.623693, -1.139312) |e|*Ang

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

Kinetic:       -608.320702
Potential:     +456.290516
External:        +0.000000
XC:            -124.919046
Entropy (-ST):   -0.540789
Local:          +10.902529
--------------------------
Free energy:   -266.587491
Extrapolated:  -266.317097

Fermi level: -3.26109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54039    0.23557
  0   295     -3.42815    0.21041
  0   296     -3.37745    0.19050
  0   297     -3.27713    0.13501

  1   294     -3.66985    0.24587
  1   295     -3.55859    0.23786
  1   296     -3.49048    0.22709
  1   297     -3.38403    0.19343



Forces in eV/Ang:
  0 Cu    0.01202   -0.00210    0.03975
  1 Cu    0.00174   -0.00783    0.04132
  2 Cu   -0.01255   -0.00161    0.03859
  3 Cu   -0.00345    0.00242    0.04734
  4 Cu    0.04742   -0.01408   -0.07464
  5 Cu    0.01784   -0.04199    0.01245
  6 Cu    0.02245    0.02662    0.07038
  7 Cu    0.00641   -0.01111   -0.02138
  8 Cu    0.00372   -0.00657   -0.00431
  9 Cu    0.01093   -0.00429    0.01416
 10 Cu    0.00507   -0.00610   -0.00467
 11 Cu    0.00640   -0.00395    0.01065
 12 Cu    0.01147   -0.00436    0.00510
 13 Cu    0.01192   -0.01333    0.00848
 14 Cu    0.03085   -0.02438    0.06641
 15 Cu    0.01054   -0.02332   -0.00360
 16 Cu    0.00215   -0.00154    0.02664
 17 Cu    0.00611    0.01232    0.03560
 18 Cu    0.00053   -0.00255    0.05182
 19 Cu   -0.00262    0.01167    0.04383
 20 Cu    0.01012   -0.00849   -0.01295
 21 Cu    0.03159   -0.02238   -0.03998
 22 Cu   -0.00356   -0.01256   -0.01775
 23 Cu    0.00675   -0.00834    0.01733
 24 Cu    0.00787    0.00105   -0.00254
 25 Cu    0.00736   -0.00175   -0.00762
 26 Cu    0.00764   -0.00042   -0.00081
 27 Cu    0.00332    0.00251   -0.00382
 28 Cu    0.01227   -0.00428    0.00188
 29 Cu    0.01936   -0.00030   -0.00402
 30 Cu    0.00147    0.00328    0.05924
 31 Cu    0.00158   -0.00677    0.03957
 32 Cu    0.02241   -0.01046   -0.03421
 33 Cu   -0.00839   -0.01471   -0.06780
 34 Cu    0.00885   -0.00150   -0.00411
 35 Cu    0.00916   -0.00167   -0.00154
 36 Cu   -0.02279   -0.01663   -0.00803
 37 Cu    0.01094   -0.01019    0.00454
 38 Cu   -0.00240   -0.00372    0.05942
 39 Cu   -0.00275    0.00821    0.05291
 40 Cu    0.01615    0.00247   -0.04172
 41 Cu    0.00623    0.00663   -0.04416
 42 Cu    0.01166    0.00097   -0.02784
 43 Cu    0.00042    0.00142   -0.00640
 44 Cu    0.00593   -0.01094    0.00952
 45 Cu    0.00596   -0.01451    0.00341
 46 Cu    0.00631   -0.01904    0.03034
 47 Cu    0.00840   -0.01380    0.00141
 48 H    -0.00153   -0.00027    0.00326
 49 H    -0.02599   -0.01281   -0.00373
 50 H     0.03157   -0.01266    0.01908
 51 H    -0.03645   -0.02456   -0.01524
 52 H    -0.38276    0.28762   -0.24141
 53 H     0.02687   -0.00059    0.00234
 54 H    -0.01912    0.00290    0.00087
 55 H     0.00010   -0.03317    0.01564
 56 H     0.04104   -0.05532    0.08810
 57 H    -0.00613   -0.01426    0.00374
 58 H     0.00003   -0.01294   -0.00169
 59 H     0.00015   -0.00438    0.00013
 60 H     0.00437   -0.01101    0.00639
 61 H    -0.01470   -0.02145    0.00243
 62 H    -0.00044   -0.02250    0.00104
 63 H    -0.00198   -0.03172   -0.01862
 64 H    -0.00507   -0.03116    0.00676
 65 O     0.03566   -0.01747    0.04923
 66 O     0.07859    0.03827   -0.04362
 67 O    -0.00270   -0.01858    0.00003
 68 O    -0.02631   -0.00156    0.05382
 69 O    -0.04636   -0.00253    0.00504
 70 O     0.00999   -0.00973   -0.00489
 71 O     0.01738    0.00728   -0.02063
 72 O    -0.00093   -0.00478    0.00027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183548    1.469467   14.188301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472084    3.691413   14.182183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752367    1.471850   14.191136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033011    3.700638   14.209188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374748    4.424300   16.281391    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062712    2.186828   16.280673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818194    4.405235   16.323572    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485394    2.173086   16.274857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754205    5.920358   14.192133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035220    8.145639   14.193733    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320656    5.918335   14.197489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603139    8.145850   14.190949    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622670    6.658554   16.280096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337439    8.887848   16.286701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072918    6.663642   16.284325    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324072    1.469376   14.185100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634722    3.705687   14.213110    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251558    4.426179   16.353512    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631228    2.200706   16.274568    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183945    5.919107   14.196836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464890    8.122731   14.211199    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762031    8.867256   16.271374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499437    6.617939   16.361868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195559    8.864425   16.270229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285914    1.245072   20.043841    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059873    2.101030   19.091235    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860600    2.094879   20.974124    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919829    4.297938   20.028295    ( 0.0000,  0.0000,  0.0000)
  52 H      2.638523    4.951274   17.353511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606006    3.588793   20.093529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021619    4.664981   19.030214    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503930    1.312040   20.884597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242438    3.464000   20.310397    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458198    5.924631   20.772372    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765970    6.696095   20.972164    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793234    8.733687   20.041471    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999431    8.914462   19.038061    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620558    7.848225   20.449563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970579    8.504372   18.971552    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704520    5.678505   20.467222    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627140    7.277753   20.546353    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457405    2.121265   19.995461    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885665    4.253817   19.776754    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101064    8.717482   19.927685    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899786    2.162239   21.226244    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074305    6.802207   21.069622    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814422    8.748464   19.992684    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095096    4.475588   19.996512    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173158    6.492815   20.831662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:33  -5.56   +inf  -266.318069    3             
iter:   2  03:35:37  -5.77  -3.77  -266.317845    2             
iter:   3  03:36:42  -6.38  -3.93  -266.317472    2             
iter:   4  03:37:47  -5.96  -4.21  -266.317411    3             
iter:   5  03:38:52  -6.96  -4.39  -266.317357    2             
iter:   6  03:39:57  -7.05  -4.57  -266.317334    2             
iter:   7  03:41:02  -7.63  -4.80  -266.317327    2             

Converged after 7 iterations.

Dipole moment: (24.513204, 27.632433, -1.138664) |e|*Ang

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

Kinetic:       -608.286956
Potential:     +456.229912
External:        +0.000000
XC:            -124.894489
Entropy (-ST):   -0.540832
Local:          +10.904621
--------------------------
Free energy:   -266.587743
Extrapolated:  -266.317327

Fermi level: -3.26085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54014    0.23557
  0   295     -3.42798    0.21044
  0   296     -3.37723    0.19051
  0   297     -3.27695    0.13505

  1   294     -3.66954    0.24587
  1   295     -3.55834    0.23786
  1   296     -3.49026    0.22710
  1   297     -3.38377    0.19342



Forces in eV/Ang:
  0 Cu    0.01198   -0.00243    0.03892
  1 Cu    0.00187   -0.00761    0.04040
  2 Cu   -0.01267   -0.00198    0.03750
  3 Cu   -0.00355    0.00250    0.04634
  4 Cu    0.04761   -0.01372   -0.07482
  5 Cu    0.01791   -0.04227    0.01222
  6 Cu    0.02233    0.02695    0.07005
  7 Cu    0.00652   -0.01134   -0.02157
  8 Cu    0.00364   -0.00627   -0.00403
  9 Cu    0.01089   -0.00418    0.01414
 10 Cu    0.00544   -0.00608   -0.00455
 11 Cu    0.00621   -0.00383    0.01059
 12 Cu    0.01197   -0.00472    0.00126
 13 Cu    0.01203   -0.01366    0.00537
 14 Cu    0.02865   -0.02370    0.06479
 15 Cu    0.01027   -0.02303   -0.00659
 16 Cu    0.00225   -0.00124    0.02575
 17 Cu    0.00609    0.01218    0.03468
 18 Cu    0.00061   -0.00221    0.05091
 19 Cu   -0.00249    0.01151    0.04309
 20 Cu    0.01006   -0.00874   -0.01327
 21 Cu    0.03160   -0.02213   -0.04023
 22 Cu   -0.00376   -0.01228   -0.01823
 23 Cu    0.00696   -0.00840    0.01663
 24 Cu    0.00811    0.00103   -0.00274
 25 Cu    0.00744   -0.00167   -0.00762
 26 Cu    0.00704   -0.00051   -0.00103
 27 Cu    0.00302    0.00240   -0.00768
 28 Cu    0.01217   -0.00386   -0.00149
 29 Cu    0.01969   -0.00019   -0.00779
 30 Cu    0.00159    0.00292    0.05842
 31 Cu    0.00154   -0.00660    0.03852
 32 Cu    0.02224   -0.01071   -0.03468
 33 Cu   -0.00842   -0.01441   -0.06814
 34 Cu    0.00863   -0.00177   -0.00395
 35 Cu    0.00927   -0.00156   -0.00124
 36 Cu   -0.02167   -0.01623   -0.01083
 37 Cu    0.01106   -0.01016    0.00163
 38 Cu   -0.00257   -0.00341    0.05834
 39 Cu   -0.00287    0.00809    0.05192
 40 Cu    0.01603    0.00219   -0.04221
 41 Cu    0.00647    0.00623   -0.04429
 42 Cu    0.01183    0.00123   -0.02815
 43 Cu    0.00027    0.00106   -0.00673
 44 Cu    0.00608   -0.01091    0.00912
 45 Cu    0.00661   -0.01409   -0.00071
 46 Cu    0.00624   -0.02099    0.02763
 47 Cu    0.00795   -0.01320   -0.00223
 48 H     0.00696   -0.01327    0.00513
 49 H    -0.00833   -0.01120    0.03685
 50 H     0.00210   -0.00915    0.02702
 51 H     0.01439   -0.02399   -0.03028
 52 H    -0.38203    0.28731   -0.24198
 53 H     0.02806    0.00093    0.00263
 54 H    -0.01974    0.00563   -0.01262
 55 H     0.00225   -0.02485    0.01853
 56 H     0.03007   -0.02342    0.06531
 57 H    -0.01186   -0.00203    0.00833
 58 H    -0.01608   -0.01400   -0.00316
 59 H     0.00400   -0.00416    0.00008
 60 H     0.00602   -0.00928   -0.00180
 61 H    -0.01478   -0.01953    0.00214
 62 H    -0.00043   -0.02265    0.00030
 63 H     0.00195   -0.02424   -0.01474
 64 H    -0.00985   -0.02421    0.00451
 65 O     0.00260   -0.00101   -0.00037
 66 O     0.03189   -0.00382    0.00402
 67 O    -0.00226   -0.02123    0.00251
 68 O     0.00492   -0.01291    0.03777
 69 O    -0.01819   -0.01596    0.00161
 70 O     0.00210   -0.00973    0.00607
 71 O     0.01785    0.00150   -0.00250
 72 O    -0.00170   -0.02342   -0.00064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183548    1.469456   14.188309    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472100    3.691406   14.182262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752360    1.471863   14.191123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033059    3.700625   14.209203    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374813    4.424334   16.281429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062780    2.186775   16.280742    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818325    4.405177   16.323731    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485427    2.173057   16.274914    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754225    5.920322   14.192241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035264    8.145694   14.193709    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320655    5.918355   14.197417    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603157    8.145886   14.190937    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622675    6.658600   16.280089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337482    8.887829   16.286722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072972    6.663702   16.284276    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324105    1.469407   14.185085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634723    3.705682   14.213078    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251469    4.426079   16.353509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631221    2.200669   16.274641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183922    5.919117   14.196861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464916    8.122741   14.211192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762025    8.867281   16.271395    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499401    6.618053   16.361809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195548    8.864438   16.270237    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285915    1.245083   20.043916    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059667    2.100862   19.091140    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860877    2.094833   20.974148    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919302    4.297778   20.028151    ( 0.0000,  0.0000,  0.0000)
  52 H      2.637936    4.950525   17.353557    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606327    3.588768   20.093533    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021414    4.664980   19.030194    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503873    1.311707   20.884557    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242752    3.463336   20.311195    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458132    5.924465   20.772407    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765983    6.695954   20.972166    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793245    8.733600   20.041491    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999472    8.914153   19.038108    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620416    7.848000   20.449588    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970576    8.504145   18.971574    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704515    5.678216   20.467017    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627128    7.277472   20.546457    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457807    2.121084   19.995971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886404    4.254304   19.776383    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101046    8.717288   19.927692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899424    2.162262   21.226563    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073831    6.802171   21.069686    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814538    8.748353   19.992632    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095273    4.475671   19.996249    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173175    6.492788   20.831674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:55  -5.80   +inf  -266.317645    3             
iter:   2  03:45:00  -7.15  -4.21  -266.317562    2             
iter:   3  03:46:05  -6.20  -4.34  -266.317448    3             
iter:   4  03:47:09  -7.03  -4.41  -266.317443    2             
iter:   5  03:48:14  -7.81  -4.55  -266.317432    2             

Converged after 5 iterations.

Dipole moment: (24.545162, 27.643619, -1.137116) |e|*Ang

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

Kinetic:       -608.651132
Potential:     +456.538787
External:        +0.000000
XC:            -124.828923
Entropy (-ST):   -0.540806
Local:          +10.894239
--------------------------
Free energy:   -266.587835
Extrapolated:  -266.317432

Fermi level: -3.25922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53845    0.23557
  0   295     -3.42632    0.21043
  0   296     -3.37562    0.19052
  0   297     -3.27531    0.13504

  1   294     -3.66786    0.24587
  1   295     -3.55669    0.23786
  1   296     -3.48862    0.22710
  1   297     -3.38214    0.19342



Forces in eV/Ang:
  0 Cu    0.01204   -0.00194    0.03996
  1 Cu    0.00188   -0.00776    0.04137
  2 Cu   -0.01274   -0.00149    0.03853
  3 Cu   -0.00359    0.00238    0.04743
  4 Cu    0.04755   -0.01408   -0.07431
  5 Cu    0.01788   -0.04192    0.01239
  6 Cu    0.02237    0.02658    0.07025
  7 Cu    0.00656   -0.01090   -0.02132
  8 Cu    0.00379   -0.00578   -0.00365
  9 Cu    0.01103   -0.00451    0.01416
 10 Cu    0.00561   -0.00584   -0.00384
 11 Cu    0.00585   -0.00418    0.01130
 12 Cu    0.01087   -0.00545    0.00504
 13 Cu    0.01150   -0.01286    0.00809
 14 Cu    0.02823   -0.02513    0.06718
 15 Cu    0.01036   -0.02220   -0.00311
 16 Cu    0.00225   -0.00166    0.02671
 17 Cu    0.00607    0.01231    0.03568
 18 Cu    0.00060   -0.00267    0.05200
 19 Cu   -0.00246    0.01165    0.04405
 20 Cu    0.01016   -0.00833   -0.01315
 21 Cu    0.03159   -0.02255   -0.03981
 22 Cu   -0.00373   -0.01269   -0.01808
 23 Cu    0.00682   -0.00828    0.01650
 24 Cu    0.00762    0.00106   -0.00213
 25 Cu    0.00747   -0.00220   -0.00651
 26 Cu    0.00706   -0.00036   -0.00061
 27 Cu    0.00304    0.00181   -0.00314
 28 Cu    0.01167   -0.00312    0.00234
 29 Cu    0.01950   -0.00067   -0.00350
 30 Cu    0.00162    0.00339    0.05935
 31 Cu    0.00157   -0.00675    0.03952
 32 Cu    0.02223   -0.01027   -0.03437
 33 Cu   -0.00835   -0.01482   -0.06768
 34 Cu    0.00835   -0.00165   -0.00333
 35 Cu    0.00913   -0.00210   -0.00063
 36 Cu   -0.02136   -0.01691   -0.00718
 37 Cu    0.01107   -0.00959    0.00406
 38 Cu   -0.00257   -0.00387    0.05942
 39 Cu   -0.00288    0.00822    0.05300
 40 Cu    0.01600    0.00260   -0.04192
 41 Cu    0.00651    0.00658   -0.04387
 42 Cu    0.01178    0.00082   -0.02747
 43 Cu    0.00061    0.00085   -0.00657
 44 Cu    0.00600   -0.01067    0.00975
 45 Cu    0.00675   -0.01378    0.00374
 46 Cu    0.00586   -0.02030    0.03044
 47 Cu    0.00837   -0.01272    0.00209
 48 H     0.01456   -0.02397    0.00744
 49 H     0.00557   -0.01141    0.06666
 50 H    -0.02135   -0.00678    0.03444
 51 H     0.05640   -0.02198   -0.04645
 52 H    -0.38169    0.28595   -0.24253
 53 H     0.03030    0.00274    0.00167
 54 H    -0.02155    0.00822   -0.02363
 55 H     0.00355   -0.01841    0.02175
 56 H     0.02148    0.00692    0.04422
 57 H    -0.01792    0.00749    0.01115
 58 H    -0.02996   -0.01468   -0.00489
 59 H     0.00722   -0.00495   -0.00110
 60 H     0.00741   -0.01036   -0.00867
 61 H    -0.01555   -0.01810    0.00099
 62 H    -0.00023   -0.02374   -0.00034
 63 H     0.00648   -0.01617   -0.01313
 64 H    -0.01322   -0.01873    0.00237
 65 O    -0.01164    0.00266   -0.01636
 66 O     0.01291   -0.01023    0.01447
 67 O    -0.00041   -0.02493    0.00151
 68 O     0.01628   -0.01338    0.03279
 69 O    -0.00890   -0.02206    0.00046
 70 O     0.00075   -0.01301    0.00854
 71 O     0.01909   -0.00400    0.00460
 72 O    -0.00276   -0.02574   -0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183549    1.469445   14.188318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472120    3.691398   14.182358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752351    1.471879   14.191108    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033116    3.700610   14.209223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374888    4.424374   16.281479    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062861    2.186713   16.280830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818481    4.405104   16.323935    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485470    2.173025   16.274989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754248    5.920278   14.192372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035317    8.145760   14.193680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320655    5.918378   14.197331    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603179    8.145930   14.190920    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622681    6.658654   16.280085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337534    8.887809   16.286751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073037    6.663775   16.284220    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324145    1.469444   14.185067    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634726    3.705675   14.213040    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251367    4.425958   16.353512    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631212    2.200624   16.274730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183896    5.919128   14.196891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464947    8.122753   14.211182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762018    8.867312   16.271423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499355    6.618191   16.361738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195538    8.864454   16.270251    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285976    1.245008   20.044026    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059530    2.100660   19.091290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861023    2.094796   20.974232    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918999    4.297586   20.027862    ( 0.0000,  0.0000,  0.0000)
  52 H      2.637206    4.949593   17.353607    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606739    3.588749   20.093536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021151    4.664999   19.030074    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503815    1.311348   20.884528    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243067    3.462743   20.312022    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458005    5.924342   20.772478    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765889    6.695773   20.972158    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793285    8.733492   20.041512    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999536    8.913774   19.038109    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620237    7.847734   20.449616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970573    8.503861   18.971595    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704540    5.677917   20.466784    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627081    7.277170   20.546571    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458133    2.120931   19.996370    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887080    4.254745   19.776120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101034    8.717022   19.927709    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899126    2.162257   21.226881    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073376    6.802054   21.069750    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814647    8.748202   19.992620    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095500    4.475732   19.996019    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173190    6.492686   20.831687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:16  -5.77   +inf  -266.317869    3             
iter:   2  03:54:21  -5.88  -3.85  -266.317740    2             
iter:   3  03:55:26  -6.58  -4.02  -266.317461    2             
iter:   4  03:56:31  -6.37  -4.40  -266.317481    3             
iter:   5  03:57:36  -7.67  -4.60  -266.317449    2             

Converged after 5 iterations.

Dipole moment: (24.574470, 27.660195, -1.138781) |e|*Ang

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

Kinetic:       -608.874265
Potential:     +456.713550
External:        +0.000000
XC:            -124.785166
Entropy (-ST):   -0.540811
Local:          +10.898837
--------------------------
Free energy:   -266.587854
Extrapolated:  -266.317449

Fermi level: -3.26025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53956    0.23557
  0   295     -3.42738    0.21044
  0   296     -3.37657    0.19048
  0   297     -3.27636    0.13504

  1   294     -3.66886    0.24587
  1   295     -3.55781    0.23786
  1   296     -3.48966    0.22710
  1   297     -3.38322    0.19344



Forces in eV/Ang:
  0 Cu    0.01196   -0.00179    0.04042
  1 Cu    0.00178   -0.00780    0.04190
  2 Cu   -0.01269   -0.00131    0.03898
  3 Cu   -0.00363    0.00234    0.04803
  4 Cu    0.04736   -0.01393   -0.07328
  5 Cu    0.01800   -0.04176    0.01275
  6 Cu    0.02222    0.02651    0.07050
  7 Cu    0.00641   -0.01075   -0.02084
  8 Cu    0.00428   -0.00518   -0.00214
  9 Cu    0.01157   -0.00414    0.01529
 10 Cu    0.00580   -0.00548   -0.00218
 11 Cu    0.00505   -0.00415    0.01260
 12 Cu    0.01009   -0.00534    0.00682
 13 Cu    0.01085   -0.01244    0.01037
 14 Cu    0.02700   -0.02418    0.06908
 15 Cu    0.01066   -0.02164   -0.00122
 16 Cu    0.00228   -0.00180    0.02718
 17 Cu    0.00617    0.01238    0.03608
 18 Cu    0.00051   -0.00279    0.05269
 19 Cu   -0.00255    0.01172    0.04459
 20 Cu    0.01000   -0.00818   -0.01275
 21 Cu    0.03103   -0.02266   -0.03889
 22 Cu   -0.00347   -0.01285   -0.01752
 23 Cu    0.00642   -0.00864    0.01782
 24 Cu    0.00700    0.00074   -0.00053
 25 Cu    0.00724   -0.00255   -0.00456
 26 Cu    0.00699   -0.00067    0.00080
 27 Cu    0.00337    0.00126   -0.00130
 28 Cu    0.01116   -0.00317    0.00433
 29 Cu    0.01831   -0.00131   -0.00146
 30 Cu    0.00166    0.00354    0.05965
 31 Cu    0.00170   -0.00682    0.03995
 32 Cu    0.02229   -0.01012   -0.03404
 33 Cu   -0.00793   -0.01480   -0.06685
 34 Cu    0.00774   -0.00151   -0.00162
 35 Cu    0.00918   -0.00222    0.00083
 36 Cu   -0.02092   -0.01629   -0.00666
 37 Cu    0.01118   -0.00935    0.00655
 38 Cu   -0.00252   -0.00405    0.05986
 39 Cu   -0.00290    0.00830    0.05360
 40 Cu    0.01630    0.00257   -0.04134
 41 Cu    0.00645    0.00634   -0.04292
 42 Cu    0.01208    0.00069   -0.02622
 43 Cu    0.00149    0.00034   -0.00521
 44 Cu    0.00635   -0.01076    0.01081
 45 Cu    0.00701   -0.01411    0.00553
 46 Cu    0.00634   -0.02131    0.03190
 47 Cu    0.00875   -0.01273    0.00422
 48 H     0.01818   -0.03013    0.00801
 49 H     0.01266   -0.01021    0.08491
 50 H    -0.04034   -0.00405    0.03960
 51 H     0.09122   -0.02133   -0.05669
 52 H    -0.38022    0.28553   -0.24255
 53 H     0.03072    0.00259    0.00230
 54 H    -0.02159    0.00901   -0.02730
 55 H     0.00732   -0.00785    0.02542
 56 H     0.01031    0.03722    0.02307
 57 H    -0.02024    0.01235    0.01355
 58 H    -0.04198   -0.01624   -0.00601
 59 H     0.00934   -0.00503   -0.00066
 60 H     0.00809   -0.01001   -0.01124
 61 H    -0.01533   -0.01709    0.00102
 62 H    -0.00013   -0.02402   -0.00012
 63 H     0.00902   -0.01164   -0.01011
 64 H    -0.01637   -0.01469    0.00125
 65 O    -0.03623    0.01471   -0.05255
 66 O    -0.02601   -0.05503    0.05727
 67 O    -0.00082   -0.02653    0.00243
 68 O     0.04164   -0.02712    0.01732
 69 O     0.01622   -0.03069   -0.00190
 70 O    -0.00519   -0.01326    0.01493
 71 O     0.01894   -0.00884    0.01583
 72 O    -0.00322   -0.04135   -0.00259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183553    1.469436   14.188333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472147    3.691389   14.182470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752342    1.471900   14.191096    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033179    3.700592   14.209251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374972    4.424419   16.281546    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062953    2.186644   16.280943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818653    4.405023   16.324185    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485521    2.172992   16.275087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754273    5.920227   14.192529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035374    8.145836   14.193651    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320654    5.918402   14.197240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603204    8.145979   14.190906    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622691    6.658714   16.280088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337592    8.887787   16.286793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073108    6.663856   16.284165    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324188    1.469488   14.185051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634729    3.705665   14.213002    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251256    4.425821   16.353522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631201    2.200575   16.274842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183871    5.919138   14.196930    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464985    8.122767   14.211174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762012    8.867346   16.271464    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499303    6.618348   16.361661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195529    8.864474   16.270276    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286105    1.244834   20.044168    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059481    2.100432   19.091721    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860984    2.094778   20.974388    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919019    4.297369   20.027407    ( 0.0000,  0.0000,  0.0000)
  52 H      2.636349    4.948497   17.353657    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607230    3.588736   20.093541    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020837    4.665040   19.029855    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503772    1.311006   20.884521    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243345    3.462323   20.312794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457818    5.924274   20.772590    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765657    6.695552   20.972137    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793357    8.733365   20.041534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999621    8.913337   19.038060    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620027    7.847436   20.449644    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970572    8.503525   18.971616    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704600    5.677626   20.466538    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626991    7.276864   20.546688    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458302    2.120848   19.996539    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887557    4.254982   19.776106    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101027    8.716688   19.927738    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898975    2.162178   21.227139    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073032    6.801836   21.069804    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814729    8.748016   19.992664    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095771    4.475755   19.995861    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173199    6.492460   20.831695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:38  -5.20   +inf  -266.321234    3             
iter:   2  04:03:43  -4.92  -3.43  -266.320026    2             
iter:   3  04:04:48  -5.78  -3.57  -266.317584    2             
iter:   4  04:05:53  -6.41  -4.30  -266.317588    2             
iter:   5  04:06:58  -7.31  -4.67  -266.317583    2             
iter:   6  04:08:03  -7.86  -4.70  -266.317570    2             

Converged after 6 iterations.

Dipole moment: (24.595421, 27.679736, -1.138274) |e|*Ang

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

Kinetic:       -608.878233
Potential:     +456.697134
External:        +0.000000
XC:            -124.774877
Entropy (-ST):   -0.540838
Local:          +10.908825
--------------------------
Free energy:   -266.587989
Extrapolated:  -266.317570

Fermi level: -3.26049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53985    0.23558
  0   295     -3.42766    0.21045
  0   296     -3.37682    0.19049
  0   297     -3.27663    0.13507

  1   294     -3.66898    0.24586
  1   295     -3.55808    0.23787
  1   296     -3.48992    0.22710
  1   297     -3.38341    0.19342



Forces in eV/Ang:
  0 Cu    0.01205   -0.00220    0.03872
  1 Cu    0.00190   -0.00772    0.04023
  2 Cu   -0.01276   -0.00174    0.03734
  3 Cu   -0.00363    0.00243    0.04628
  4 Cu    0.04743   -0.01361   -0.07449
  5 Cu    0.01781   -0.04207    0.01179
  6 Cu    0.02241    0.02688    0.06946
  7 Cu    0.00659   -0.01095   -0.02201
  8 Cu    0.00405   -0.00532   -0.00251
  9 Cu    0.01131   -0.00388    0.01399
 10 Cu    0.00600   -0.00577   -0.00243
 11 Cu    0.00503   -0.00371    0.01242
 12 Cu    0.01018   -0.00476    0.00321
 13 Cu    0.01100   -0.01290    0.00646
 14 Cu    0.02455   -0.02225    0.06717
 15 Cu    0.01019   -0.02222   -0.00432
 16 Cu    0.00234   -0.00138    0.02547
 17 Cu    0.00606    0.01221    0.03443
 18 Cu    0.00058   -0.00239    0.05094
 19 Cu   -0.00241    0.01159    0.04285
 20 Cu    0.01025   -0.00840   -0.01400
 21 Cu    0.03111   -0.02238   -0.04002
 22 Cu   -0.00352   -0.01254   -0.01886
 23 Cu    0.00636   -0.00803    0.01682
 24 Cu    0.00711    0.00027   -0.00093
 25 Cu    0.00767   -0.00225   -0.00466
 26 Cu    0.00695   -0.00108    0.00034
 27 Cu    0.00335    0.00134   -0.00363
 28 Cu    0.01120   -0.00367    0.00164
 29 Cu    0.01824   -0.00118   -0.00367
 30 Cu    0.00163    0.00310    0.05819
 31 Cu    0.00158   -0.00664    0.03835
 32 Cu    0.02231   -0.01035   -0.03512
 33 Cu   -0.00812   -0.01455   -0.06800
 34 Cu    0.00789   -0.00203   -0.00208
 35 Cu    0.00926   -0.00186    0.00065
 36 Cu   -0.01988   -0.01464   -0.00862
 37 Cu    0.01131   -0.00967    0.00288
 38 Cu   -0.00264   -0.00361    0.05819
 39 Cu   -0.00293    0.00814    0.05189
 40 Cu    0.01605    0.00230   -0.04242
 41 Cu    0.00655    0.00596   -0.04399
 42 Cu    0.01198    0.00102   -0.02727
 43 Cu    0.00131    0.00069   -0.00603
 44 Cu    0.00595   -0.01119    0.01044
 45 Cu    0.00713   -0.01493    0.00291
 46 Cu    0.00617   -0.02288    0.03038
 47 Cu    0.00875   -0.01331    0.00177
 48 H     0.01701   -0.02887    0.00734
 49 H     0.01020   -0.00961    0.08012
 50 H    -0.04548   -0.00301    0.04136
 51 H     0.10340   -0.01985   -0.06054
 52 H    -0.37864    0.28554   -0.24338
 53 H     0.02955    0.00120    0.00250
 54 H    -0.02124    0.00824   -0.02292
 55 H     0.01104    0.00132    0.02877
 56 H     0.00267    0.05775    0.00771
 57 H    -0.01929    0.01024    0.01305
 58 H    -0.04682   -0.01713   -0.00678
 59 H     0.00959   -0.00539   -0.00056
 60 H     0.00775   -0.01047   -0.00950
 61 H    -0.01496   -0.01671    0.00097
 62 H    -0.00010   -0.02405   -0.00002
 63 H     0.01000   -0.01002   -0.00870
 64 H    -0.01686   -0.01342    0.00089
 65 O    -0.04110    0.01708   -0.06064
 66 O    -0.04191   -0.08827    0.08746
 67 O    -0.00233   -0.02642    0.00252
 68 O     0.05197   -0.04112    0.00876
 69 O     0.02802   -0.03049   -0.00259
 70 O    -0.00743   -0.01365    0.01466
 71 O     0.01727   -0.00923    0.01490
 72 O    -0.00304   -0.04894   -0.00466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183558    1.469428   14.188352    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472179    3.691381   14.182594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752334    1.471924   14.191088    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033247    3.700573   14.209285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375063    4.424471   16.281615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063055    2.186569   16.281065    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818833    4.404941   16.324472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485580    2.172957   16.275195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754300    5.920171   14.192704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035437    8.145919   14.193622    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320655    5.918430   14.197144    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603233    8.146032   14.190891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622703    6.658779   16.280090    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337655    8.887762   16.286837    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073185    6.663945   16.284104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324234    1.469536   14.185037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634734    3.705655   14.212963    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251143    4.425677   16.353534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631191    2.200521   16.274961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183844    5.919150   14.196972    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465026    8.122780   14.211167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762006    8.867380   16.271506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499245    6.618517   16.361573    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195521    8.864495   16.270302    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286290    1.244573   20.044337    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059503    2.100184   19.092393    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860758    2.094780   20.974614    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919380    4.297134   20.026790    ( 0.0000,  0.0000,  0.0000)
  52 H      2.635375    4.947249   17.353703    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607790    3.588723   20.093548    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020477    4.665099   19.029560    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503756    1.310713   20.884546    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243561    3.462138   20.313460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457579    5.924248   20.772738    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765280    6.695291   20.972099    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793459    8.733220   20.041558    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999724    8.912846   19.037971    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619790    7.847110   20.449673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970571    8.503141   18.971638    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704696    5.677347   20.466286    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626861    7.276558   20.546807    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458309    2.120837   19.996468    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887791    4.254911   19.776435    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101017    8.716291   19.927777    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898999    2.161980   21.227311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072832    6.801525   21.069847    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814778    8.747797   19.992761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096076    4.475743   19.995764    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173204    6.492093   20.831691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:40  -6.03   +inf  -266.317909    2             
iter:   2  04:12:44  -7.38  -4.43  -266.317897    2             
iter:   3  04:13:49  -6.94  -4.54  -266.317909    2             
iter:   4  04:14:54  -7.13  -4.53  -266.317930    2             
iter:   5  04:15:59  -7.48  -4.76  -266.317912    2             

Converged after 5 iterations.

Dipole moment: (24.606353, 27.703531, -1.138849) |e|*Ang

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

Kinetic:       -608.898346
Potential:     +456.708834
External:        +0.000000
XC:            -124.776613
Entropy (-ST):   -0.540837
Local:          +10.918632
--------------------------
Free energy:   -266.588330
Extrapolated:  -266.317912

Fermi level: -3.26084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54019    0.23558
  0   295     -3.42805    0.21047
  0   296     -3.37719    0.19049
  0   297     -3.27701    0.13509

  1   294     -3.66925    0.24586
  1   295     -3.55845    0.23787
  1   296     -3.49031    0.22711
  1   297     -3.38377    0.19343



Forces in eV/Ang:
  0 Cu    0.01207   -0.00196    0.03888
  1 Cu    0.00202   -0.00781    0.04045
  2 Cu   -0.01290   -0.00150    0.03751
  3 Cu   -0.00375    0.00234    0.04653
  4 Cu    0.04724   -0.01361   -0.07352
  5 Cu    0.01769   -0.04181    0.01223
  6 Cu    0.02249    0.02663    0.06979
  7 Cu    0.00670   -0.01067   -0.02157
  8 Cu    0.00422   -0.00481   -0.00176
  9 Cu    0.01163   -0.00370    0.01427
 10 Cu    0.00622   -0.00548   -0.00140
 11 Cu    0.00427   -0.00380    0.01343
 12 Cu    0.00932   -0.00437    0.00113
 13 Cu    0.01051   -0.01298    0.00392
 14 Cu    0.02271   -0.02008    0.06560
 15 Cu    0.01042   -0.02238   -0.00636
 16 Cu    0.00244   -0.00157    0.02560
 17 Cu    0.00604    0.01233    0.03450
 18 Cu    0.00059   -0.00260    0.05127
 19 Cu   -0.00229    0.01169    0.04302
 20 Cu    0.01031   -0.00804   -0.01387
 21 Cu    0.03072   -0.02258   -0.03934
 22 Cu   -0.00326   -0.01281   -0.01864
 23 Cu    0.00591   -0.00824    0.01767
 24 Cu    0.00673    0.00025    0.00003
 25 Cu    0.00758   -0.00242   -0.00325
 26 Cu    0.00684   -0.00095    0.00112
 27 Cu    0.00358    0.00109   -0.00428
 28 Cu    0.01067   -0.00387    0.00042
 29 Cu    0.01683   -0.00171   -0.00413
 30 Cu    0.00175    0.00332    0.05836
 31 Cu    0.00158   -0.00674    0.03853
 32 Cu    0.02236   -0.01006   -0.03484
 33 Cu   -0.00796   -0.01474   -0.06728
 34 Cu    0.00761   -0.00208   -0.00115
 35 Cu    0.00950   -0.00224    0.00168
 36 Cu   -0.01885   -0.01321   -0.01042
 37 Cu    0.01140   -0.00987    0.00015
 38 Cu   -0.00274   -0.00386    0.05843
 39 Cu   -0.00302    0.00824    0.05215
 40 Cu    0.01612    0.00243   -0.04205
 41 Cu    0.00653    0.00581   -0.04317
 42 Cu    0.01216    0.00078   -0.02610
 43 Cu    0.00210    0.00031   -0.00525
 44 Cu    0.00607   -0.01118    0.01107
 45 Cu    0.00746   -0.01550    0.00209
 46 Cu    0.00699   -0.02458    0.02997
 47 Cu    0.00909   -0.01348    0.00089
 48 H     0.01133   -0.02076    0.00577
 49 H    -0.00163   -0.00977    0.05374
 50 H    -0.03562   -0.00396    0.03891
 51 H     0.09092   -0.01904   -0.05624
 52 H    -0.37651    0.28577   -0.24429
 53 H     0.02729   -0.00136    0.00261
 54 H    -0.02033    0.00618   -0.01181
 55 H     0.01384    0.00675    0.03051
 56 H    -0.00090    0.06418    0.00221
 57 H    -0.01479    0.00097    0.00994
 58 H    -0.04328   -0.01744   -0.00670
 59 H     0.00786   -0.00581   -0.00036
 60 H     0.00661   -0.01147   -0.00362
 61 H    -0.01426   -0.01712    0.00121
 62 H    -0.00009   -0.02384    0.00043
 63 H     0.00894   -0.01230   -0.00873
 64 H    -0.01472   -0.01574    0.00179
 65 O    -0.02720    0.01016   -0.04161
 66 O    -0.03364   -0.10787    0.09803
 67 O    -0.00438   -0.02432    0.00174
 68 O     0.04573   -0.05139    0.00602
 69 O     0.02521   -0.02138   -0.00132
 70 O    -0.00585   -0.01256    0.00860
 71 O     0.01566   -0.00536    0.00408
 72 O    -0.00334   -0.04812   -0.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183568    1.469424   14.188382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472222    3.691374   14.182747    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752327    1.471957   14.191086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033326    3.700550   14.209336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375172    4.424541   16.281684    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063180    2.186474   16.281199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.819035    4.404860   16.324829    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485655    2.172914   16.275319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754329    5.920102   14.192928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035511    8.146019   14.193592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320657    5.918462   14.197037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603268    8.146097   14.190878    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622723    6.658858   16.280086    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337730    8.887729   16.286883    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073270    6.664052   16.284024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324290    1.469593   14.185026    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634742    3.705641   14.212923    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251021    4.425513   16.353542    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631180    2.200453   16.275090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183817    5.919163   14.197029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465078    8.122796   14.211161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762003    8.867415   16.271551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499176    6.618714   16.361459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195515    8.864520   16.270328    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286538    1.244219   20.044550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059555    2.099882   19.093302    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860332    2.094801   20.974937    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920122    4.296851   20.025928    ( 0.0000,  0.0000,  0.0000)
  52 H      2.634146    4.945667   17.353739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608488    3.588694   20.093558    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020021    4.665176   19.029194    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503783    1.310466   20.884618    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243714    3.462238   20.314052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457271    5.924225   20.772929    ( 0.0000,  0.0000,  0.0000)
  58 H      6.764704    6.694948   20.972039    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793600    8.733035   20.041587    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999857    8.912227   19.037855    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619495    7.846709   20.449708    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970571    8.502656   18.971665    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704838    5.677039   20.465997    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626676    7.276204   20.546946    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458194    2.120876   19.996196    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887808    4.254371   19.777257    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100992    8.715783   19.927829    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899202    2.161566   21.227387    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072764    6.801111   21.069888    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814800    8.747515   19.992899    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096448    4.475706   19.995675    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173205    6.491519   20.831662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:42  -5.63   +inf  -266.318574    3             
iter:   2  04:21:46  -6.59  -4.06  -266.318496    2             
iter:   3  04:22:51  -6.95  -4.20  -266.318447    2             
iter:   4  04:23:56  -6.35  -4.28  -266.318446    3             
iter:   5  04:25:01  -7.08  -4.51  -266.318409    2             
iter:   6  04:26:06  -7.13  -4.70  -266.318417    2             
iter:   7  04:27:11  -7.39  -4.86  -266.318427    2             
iter:   8  04:28:16  -8.06  -4.94  -266.318417    2             

Converged after 8 iterations.

Dipole moment: (24.607767, 27.734321, -1.138051) |e|*Ang

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

Kinetic:       -608.666558
Potential:     +456.515085
External:        +0.000000
XC:            -124.819262
Entropy (-ST):   -0.540826
Local:          +10.922731
--------------------------
Free energy:   -266.588829
Extrapolated:  -266.318417

Fermi level: -3.26040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53962    0.23556
  0   295     -3.42756    0.21045
  0   296     -3.37687    0.19055
  0   297     -3.27658    0.13509

  1   294     -3.66867    0.24585
  1   295     -3.55799    0.23787
  1   296     -3.48986    0.22711
  1   297     -3.38328    0.19340



Forces in eV/Ang:
  0 Cu    0.01224   -0.00225    0.03917
  1 Cu    0.00155   -0.00772    0.04088
  2 Cu   -0.01236   -0.00186    0.03790
  3 Cu   -0.00312    0.00245    0.04676
  4 Cu    0.04754   -0.01348   -0.07482
  5 Cu    0.01800   -0.04209    0.01167
  6 Cu    0.02229    0.02728    0.06919
  7 Cu    0.00634   -0.01071   -0.02256
  8 Cu    0.00432   -0.00493   -0.00241
  9 Cu    0.01071   -0.00457    0.01171
 10 Cu    0.00625   -0.00581   -0.00256
 11 Cu    0.00529   -0.00380    0.01257
 12 Cu    0.01115   -0.00517   -0.00040
 13 Cu    0.01133   -0.01329    0.00230
 14 Cu    0.02082   -0.01880    0.06554
 15 Cu    0.00920   -0.02384   -0.00761
 16 Cu    0.00210   -0.00120    0.02616
 17 Cu    0.00587    0.01200    0.03500
 18 Cu    0.00057   -0.00232    0.05128
 19 Cu   -0.00258    0.01151    0.04314
 20 Cu    0.01033   -0.00846   -0.01468
 21 Cu    0.03099   -0.02248   -0.04038
 22 Cu   -0.00356   -0.01263   -0.01948
 23 Cu    0.00666   -0.00761    0.01419
 24 Cu    0.00691    0.00036   -0.00203
 25 Cu    0.00875   -0.00267   -0.00452
 26 Cu    0.00712   -0.00129   -0.00048
 27 Cu    0.00284    0.00057   -0.00545
 28 Cu    0.01125   -0.00308   -0.00070
 29 Cu    0.01861   -0.00185   -0.00464
 30 Cu    0.00105    0.00291    0.05907
 31 Cu    0.00141   -0.00631    0.03912
 32 Cu    0.02244   -0.01021   -0.03546
 33 Cu   -0.00797   -0.01440   -0.06825
 34 Cu    0.00775   -0.00193   -0.00217
 35 Cu    0.00932   -0.00162    0.00142
 36 Cu   -0.02077   -0.01321   -0.01100
 37 Cu    0.01192   -0.00927   -0.00126
 38 Cu   -0.00239   -0.00341    0.05875
 39 Cu   -0.00256    0.00793    0.05212
 40 Cu    0.01609    0.00208   -0.04265
 41 Cu    0.00667    0.00559   -0.04410
 42 Cu    0.01216    0.00107   -0.02710
 43 Cu    0.00034    0.00034   -0.00761
 44 Cu    0.00544   -0.01045    0.00920
 45 Cu    0.00749   -0.01415    0.00086
 46 Cu    0.00614   -0.02671    0.03024
 47 Cu    0.00873   -0.01214    0.00013
 48 H     0.00136   -0.00578    0.00357
 49 H    -0.02081   -0.01057    0.00689
 50 H    -0.00881   -0.00757    0.03161
 51 H     0.05019   -0.01856   -0.04152
 52 H    -0.37392    0.28678   -0.24473
 53 H     0.02275   -0.00465    0.00235
 54 H    -0.01866    0.00319    0.00384
 55 H     0.01438    0.00561    0.02942
 56 H     0.00137    0.05075    0.00961
 57 H    -0.00703   -0.01452    0.00399
 58 H    -0.02890   -0.01607   -0.00542
 59 H     0.00388   -0.00604   -0.00031
 60 H     0.00472   -0.01168    0.00535
 61 H    -0.01310   -0.01779    0.00179
 62 H    -0.00030   -0.02239    0.00069
 63 H     0.00570   -0.01801   -0.00996
 64 H    -0.00902   -0.02135    0.00392
 65 O     0.01445   -0.00786    0.01712
 66 O     0.01470   -0.09791    0.07360
 67 O    -0.00634   -0.01961    0.00140
 68 O     0.01288   -0.04967    0.01453
 69 O    -0.00301    0.00029    0.00299
 70 O     0.00077   -0.00706   -0.00267
 71 O     0.01400    0.00598   -0.01797
 72 O    -0.00588   -0.03484   -0.00678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183583    1.469424   14.188422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472274    3.691363   14.182924    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752322    1.471998   14.191085    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033428    3.700522   14.209402    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375318    4.424628   16.281745    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063342    2.186353   16.281339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.819256    4.404789   16.325280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485747    2.172852   16.275456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754367    5.920019   14.193194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035603    8.146145   14.193548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320669    5.918502   14.196907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603315    8.146176   14.190856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622746    6.658951   16.280068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337825    8.887691   16.286923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073380    6.664184   16.283916    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324359    1.469664   14.185013    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634755    3.705626   14.212881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250879    4.425326   16.353545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631173    2.200371   16.275220    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183778    5.919177   14.197089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465139    8.122819   14.211146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762002    8.867460   16.271591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.499088    6.618937   16.361312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195511    8.864559   16.270350    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286804    1.243833   20.044808    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059523    2.099502   19.094228    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859815    2.094821   20.975340    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921106    4.296509   20.024839    ( 0.0000,  0.0000,  0.0000)
  52 H      2.632577    4.943636   17.353754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609341    3.588625   20.093572    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019446    4.665260   19.028835    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503873    1.310271   20.884741    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243804    3.462630   20.314592    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456922    5.924105   20.773142    ( 0.0000,  0.0000,  0.0000)
  58 H      6.763957    6.694507   20.971957    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793766    8.732795   20.041622    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000017    8.911439   19.037758    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619131    7.846203   20.449754    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970572    8.502043   18.971702    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705023    5.676655   20.465648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626452    7.275749   20.547126    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458183    2.120867   19.996034    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887848    4.253274   19.778580    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100936    8.715156   19.927897    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899434    2.160877   21.227386    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072689    6.800698   21.069953    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814829    8.747184   19.993020    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096899    4.475711   19.995455    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173181    6.490752   20.831601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:04  -5.14   +inf  -266.321719    3             
iter:   2  04:31:09  -5.08  -3.49  -266.320627    3             
iter:   3  04:32:14  -5.93  -3.58  -266.319002    2             
iter:   4  04:33:19  -6.28  -4.22  -266.318935    3             
iter:   5  04:34:23  -6.56  -4.34  -266.318870    2             
iter:   6  04:35:28  -7.31  -4.39  -266.318860    2             
iter:   7  04:36:33  -6.62  -4.63  -266.318920    2             
iter:   8  04:37:38  -7.82  -4.73  -266.318901    2             

Converged after 8 iterations.

Dipole moment: (24.609929, 27.771539, -1.139270) |e|*Ang

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

Kinetic:       -608.647560
Potential:     +456.526483
External:        +0.000000
XC:            -124.851912
Entropy (-ST):   -0.540761
Local:          +10.924469
--------------------------
Free energy:   -266.589282
Extrapolated:  -266.318901

Fermi level: -3.26090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54004    0.23555
  0   295     -3.42810    0.21046
  0   296     -3.37741    0.19057
  0   297     -3.27707    0.13509

  1   294     -3.66904    0.24585
  1   295     -3.55853    0.23787
  1   296     -3.49042    0.22712
  1   297     -3.38382    0.19342



Forces in eV/Ang:
  0 Cu    0.01214   -0.00201    0.04013
  1 Cu    0.00242   -0.00773    0.04161
  2 Cu   -0.01339   -0.00155    0.03881
  3 Cu   -0.00408    0.00236    0.04767
  4 Cu    0.04705   -0.01317   -0.07210
  5 Cu    0.01723   -0.04193    0.01297
  6 Cu    0.02285    0.02668    0.06996
  7 Cu    0.00718   -0.01081   -0.02076
  8 Cu    0.00412   -0.00400   -0.00166
  9 Cu    0.01182   -0.00352    0.01306
 10 Cu    0.00695   -0.00506   -0.00086
 11 Cu    0.00304   -0.00382    0.01412
 12 Cu    0.00802   -0.00563    0.00178
 13 Cu    0.01054   -0.01224    0.00352
 14 Cu    0.01937   -0.01707    0.06620
 15 Cu    0.01002   -0.02238   -0.00660
 16 Cu    0.00273   -0.00141    0.02659
 17 Cu    0.00591    0.01228    0.03570
 18 Cu    0.00072   -0.00245    0.05258
 19 Cu   -0.00184    0.01163    0.04435
 20 Cu    0.01065   -0.00773   -0.01347
 21 Cu    0.03010   -0.02222   -0.03826
 22 Cu   -0.00286   -0.01265   -0.01854
 23 Cu    0.00536   -0.00828    0.01581
 24 Cu    0.00678    0.00006   -0.00068
 25 Cu    0.00793   -0.00213   -0.00318
 26 Cu    0.00632   -0.00098    0.00031
 27 Cu    0.00372    0.00040   -0.00284
 28 Cu    0.01041   -0.00260    0.00158
 29 Cu    0.01505   -0.00322   -0.00177
 30 Cu    0.00214    0.00316    0.05970
 31 Cu    0.00153   -0.00678    0.03959
 32 Cu    0.02241   -0.01019   -0.03428
 33 Cu   -0.00791   -0.01468   -0.06625
 34 Cu    0.00745   -0.00281   -0.00064
 35 Cu    0.01021   -0.00260    0.00246
 36 Cu   -0.01931   -0.01262   -0.01106
 37 Cu    0.01142   -0.00963    0.00018
 38 Cu   -0.00315   -0.00376    0.05958
 39 Cu   -0.00335    0.00818    0.05358
 40 Cu    0.01591    0.00225   -0.04133
 41 Cu    0.00669    0.00499   -0.04166
 42 Cu    0.01235    0.00108   -0.02416
 43 Cu    0.00281   -0.00012   -0.00668
 44 Cu    0.00588   -0.01127    0.00937
 45 Cu    0.00882   -0.01497    0.00355
 46 Cu    0.00808   -0.02891    0.03250
 47 Cu    0.00840   -0.01214    0.00280
 48 H    -0.00753    0.00700    0.00128
 49 H    -0.03764   -0.01182   -0.03226
 50 H     0.02368   -0.01303    0.02314
 51 H    -0.00301   -0.02014   -0.02316
 52 H    -0.36963    0.28722   -0.24537
 53 H     0.02023   -0.00657    0.00178
 54 H    -0.01826    0.00148    0.01380
 55 H     0.01139   -0.00720    0.02411
 56 H     0.01175    0.01300    0.03541
 57 H    -0.00028   -0.02733   -0.00088
 58 H    -0.00994   -0.01468   -0.00371
 59 H    -0.00043   -0.00688   -0.00029
 60 H     0.00335   -0.01303    0.01204
 61 H    -0.01212   -0.01938    0.00237
 62 H    -0.00038   -0.02188    0.00171
 63 H     0.00105   -0.02741   -0.01293
 64 H    -0.00260   -0.02916    0.00675
 65 O     0.04568   -0.02243    0.06010
 66 O     0.05950   -0.05142    0.01755
 67 O    -0.00703   -0.01554   -0.00122
 68 O    -0.01536   -0.03505    0.03241
 69 O    -0.03260    0.01428    0.00527
 70 O     0.00687   -0.00687   -0.01177
 71 O     0.01178    0.01111   -0.03056
 72 O    -0.00659   -0.01492   -0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183604    1.469437   14.188480    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472344    3.691354   14.183136    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752325    1.472056   14.191099    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033539    3.700488   14.209498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375486    4.424733   16.281811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063541    2.186210   16.281495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.819490    4.404746   16.325846    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485863    2.172780   16.275617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754406    5.919915   14.193521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035714    8.146297   14.193497    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320686    5.918552   14.196762    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603368    8.146274   14.190829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622782    6.659061   16.280052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337938    8.887652   16.286974    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073494    6.664335   16.283799    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324440    1.469745   14.185009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634782    3.705604   14.212846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250730    4.425118   16.353546    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631166    2.200271   16.275364    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183744    5.919188   14.197159    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465214    8.122845   14.211119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762015    8.867511   16.271644    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498992    6.619177   16.361143    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195506    8.864615   16.270384    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287028    1.243506   20.045098    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059272    2.099026   19.094887    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859434    2.094798   20.975767    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921971    4.296084   20.023632    ( 0.0000,  0.0000,  0.0000)
  52 H      2.630627    4.941089   17.353728    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610353    3.588494   20.093584    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018736    4.665340   19.028557    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504014    1.310039   20.884880    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243900    3.463078   20.315260    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456575    5.923779   20.773342    ( 0.0000,  0.0000,  0.0000)
  58 H      6.763154    6.693962   20.971860    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793929    8.732490   20.041664    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000197    8.910448   19.037735    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618695    7.845564   20.449818    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970573    8.501290   18.971756    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705222    5.676117   20.465212    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626229    7.275121   20.547371    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458522    2.120694   19.996313    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888245    4.251885   19.780061    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100838    8.714425   19.927962    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899493    2.159981   21.227427    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072388    6.800390   21.070062    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814909    8.746799   19.993054    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097422    4.475801   19.994992    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173124    6.489909   20.831504    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:26  -5.10   +inf  -266.320062    3             
iter:   2  04:40:31  -6.00  -3.80  -266.319517    3             
iter:   3  04:41:36  -6.24  -4.04  -266.319372    3             
iter:   4  04:42:41  -6.22  -4.07  -266.319296    3             
iter:   5  04:43:46  -6.44  -4.31  -266.319252    2             
iter:   6  04:44:50  -6.91  -4.52  -266.319246    3             
iter:   7  04:45:55  -6.72  -4.69  -266.319259    2             
iter:   8  04:47:00  -8.01  -4.77  -266.319244    2             

Converged after 8 iterations.

Dipole moment: (24.627967, 27.815759, -1.139615) |e|*Ang

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

Kinetic:       -608.353402
Potential:     +456.288121
External:        +0.000000
XC:            -124.908310
Entropy (-ST):   -0.540795
Local:          +10.924745
--------------------------
Free energy:   -266.589641
Extrapolated:  -266.319244

Fermi level: -3.26178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54102    0.23557
  0   295     -3.42889    0.21043
  0   296     -3.37836    0.19060
  0   297     -3.27797    0.13509

  1   294     -3.66974    0.24584
  1   295     -3.55949    0.23788
  1   296     -3.49132    0.22712
  1   297     -3.38460    0.19337



Forces in eV/Ang:
  0 Cu    0.01239   -0.00217    0.03898
  1 Cu    0.00094   -0.00795    0.04084
  2 Cu   -0.01180   -0.00186    0.03772
  3 Cu   -0.00250    0.00228    0.04674
  4 Cu    0.04763   -0.01345   -0.07486
  5 Cu    0.01844   -0.04210    0.01143
  6 Cu    0.02196    0.02774    0.06878
  7 Cu    0.00577   -0.01033   -0.02331
  8 Cu    0.00542   -0.00459   -0.00169
  9 Cu    0.01056   -0.00476    0.00957
 10 Cu    0.00639   -0.00625   -0.00175
 11 Cu    0.00454   -0.00317    0.01345
 12 Cu    0.01006   -0.00561   -0.00075
 13 Cu    0.01050   -0.01213    0.00199
 14 Cu    0.01711   -0.01697    0.06392
 15 Cu    0.00854   -0.02397   -0.00779
 16 Cu    0.00179   -0.00106    0.02628
 17 Cu    0.00580    0.01194    0.03498
 18 Cu    0.00043   -0.00234    0.05120
 19 Cu   -0.00298    0.01166    0.04285
 20 Cu    0.01030   -0.00842   -0.01553
 21 Cu    0.03059   -0.02268   -0.04016
 22 Cu   -0.00352   -0.01279   -0.02004
 23 Cu    0.00674   -0.00660    0.01204
 24 Cu    0.00565   -0.00067   -0.00173
 25 Cu    0.00957   -0.00338   -0.00260
 26 Cu    0.00742   -0.00245   -0.00014
 27 Cu    0.00249   -0.00066   -0.00503
 28 Cu    0.01074   -0.00276   -0.00011
 29 Cu    0.01833   -0.00327   -0.00335
 30 Cu    0.00034    0.00282    0.05908
 31 Cu    0.00140   -0.00619    0.03921
 32 Cu    0.02267   -0.00995   -0.03605
 33 Cu   -0.00747   -0.01431   -0.06833
 34 Cu    0.00689   -0.00202   -0.00165
 35 Cu    0.00914   -0.00098    0.00272
 36 Cu   -0.02160   -0.01222   -0.01241
 37 Cu    0.01242   -0.00827   -0.00051
 38 Cu   -0.00193   -0.00328    0.05872
 39 Cu   -0.00211    0.00792    0.05183
 40 Cu    0.01638    0.00195   -0.04281
 41 Cu    0.00679    0.00524   -0.04376
 42 Cu    0.01248    0.00114   -0.02644
 43 Cu    0.00025    0.00011   -0.00810
 44 Cu    0.00509   -0.01015    0.00963
 45 Cu    0.00744   -0.01455    0.00061
 46 Cu    0.00579   -0.02884    0.03046
 47 Cu    0.00969   -0.01188    0.00137
 48 H    -0.00940    0.00890    0.00084
 49 H    -0.03963   -0.01238   -0.03537
 50 H     0.04365   -0.01825    0.01838
 51 H    -0.04065   -0.02423   -0.00824
 52 H    -0.36792    0.28593   -0.24405
 53 H     0.02059   -0.00597    0.00116
 54 H    -0.01973    0.00241    0.01002
 55 H     0.00559   -0.02731    0.01613
 56 H     0.02634   -0.03605    0.07030
 57 H     0.00109   -0.02799   -0.00103
 58 H     0.00379   -0.01363   -0.00215
 59 H    -0.00286   -0.00779   -0.00017
 60 H     0.00358   -0.01381    0.01126
 61 H    -0.01152   -0.02060    0.00302
 62 H    -0.00045   -0.02225    0.00231
 63 H    -0.00270   -0.03608   -0.01471
 64 H     0.00060   -0.03363    0.00874
 65 O     0.04777   -0.02440    0.06300
 66 O     0.07396    0.00064   -0.03233
 67 O    -0.00543   -0.01485   -0.00295
 68 O    -0.02182   -0.01682    0.04936
 69 O    -0.04611    0.01205    0.00456
 70 O     0.00818   -0.01241   -0.01177
 71 O     0.01042    0.00698   -0.02463
 72 O    -0.00639   -0.00291   -0.00575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183642    1.469458   14.188558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472426    3.691340   14.183360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752331    1.472122   14.191122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033677    3.700452   14.209621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375701    4.424860   16.281863    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063784    2.186041   16.281656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.819723    4.404736   16.326529    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485999    2.172684   16.275798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754458    5.919802   14.193888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035838    8.146473   14.193428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320725    5.918605   14.196605    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603439    8.146380   14.190793    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622824    6.659182   16.280021    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338075    8.887610   16.287020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073641    6.664508   16.283658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324532    1.469842   14.185007    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634815    3.705588   14.212822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250561    4.424892   16.353541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631170    2.200164   16.275514    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183692    5.919200   14.197228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465297    8.122884   14.211082    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762032    8.867572   16.271685    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498868    6.619442   16.360931    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195511    8.864693   16.270420    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287186    1.243261   20.045421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058751    2.098435   19.095214    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859382    2.094680   20.976177    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922378    4.295528   20.022420    ( 0.0000,  0.0000,  0.0000)
  52 H      2.628211    4.937924   17.353647    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611551    3.588298   20.093590    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017853    4.665428   19.028337    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504165    1.309589   20.884962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244133    3.463172   20.316366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456242    5.923210   20.773526    ( 0.0000,  0.0000,  0.0000)
  58 H      6.762403    6.693307   20.971759    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794065    8.732101   20.041711    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000404    8.909221   19.037787    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618180    7.844762   20.449906    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970575    8.500371   18.971836    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705403    5.675325   20.464660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626032    7.274252   20.547709    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459282    2.120318   19.997123    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889172    4.250603   19.781300    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100703    8.713578   19.928009    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899302    2.159001   21.227654    ( 0.0000,  0.0000,  0.0000)
  69 O      0.071710    6.800183   21.070216    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815059    8.746301   19.992986    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098015    4.475955   19.994299    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173029    6.489081   20.831371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:36  -5.08   +inf  -266.321365    3             
iter:   2  04:52:41  -5.39  -3.67  -266.320648    2             
iter:   3  04:53:46  -6.27  -3.73  -266.319848    2             
iter:   4  04:54:50  -5.69  -4.29  -266.319763    3             
iter:   5  04:55:55  -6.92  -4.44  -266.319700    2             
iter:   6  04:57:00  -7.00  -4.54  -266.319700    2             
iter:   7  04:58:05  -7.13  -4.74  -266.319730    2             
iter:   8  04:59:10  -7.86  -4.88  -266.319732    2             

Converged after 8 iterations.

Dipole moment: (24.670612, 27.867957, -1.140214) |e|*Ang

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

Kinetic:       -608.339246
Potential:     +456.292168
External:        +0.000000
XC:            -124.917853
Entropy (-ST):   -0.540725
Local:          +10.915562
--------------------------
Free energy:   -266.590095
Extrapolated:  -266.319732

Fermi level: -3.26180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54079    0.23553
  0   295     -3.42900    0.21046
  0   296     -3.37851    0.19065
  0   297     -3.27805    0.13513

  1   294     -3.66951    0.24583
  1   295     -3.55950    0.23788
  1   296     -3.49142    0.22714
  1   297     -3.38468    0.19340



Forces in eV/Ang:
  0 Cu    0.01220   -0.00235    0.03995
  1 Cu    0.00170   -0.00719    0.04137
  2 Cu   -0.01265   -0.00189    0.03865
  3 Cu   -0.00336    0.00274    0.04747
  4 Cu    0.04712   -0.01232   -0.07165
  5 Cu    0.01760   -0.04182    0.01310
  6 Cu    0.02253    0.02770    0.06999
  7 Cu    0.00675   -0.01047   -0.02090
  8 Cu    0.00433   -0.00316   -0.00179
  9 Cu    0.01179   -0.00302    0.01031
 10 Cu    0.00754   -0.00495   -0.00095
 11 Cu    0.00174   -0.00279    0.01396
 12 Cu    0.00642   -0.00624   -0.00073
 13 Cu    0.01022   -0.01068    0.00191
 14 Cu    0.01528   -0.01473    0.06383
 15 Cu    0.00926   -0.02167   -0.00895
 16 Cu    0.00219   -0.00091    0.02646
 17 Cu    0.00576    0.01162    0.03556
 18 Cu    0.00087   -0.00214    0.05253
 19 Cu   -0.00233    0.01105    0.04425
 20 Cu    0.01041   -0.00819   -0.01369
 21 Cu    0.02922   -0.02222   -0.03774
 22 Cu   -0.00274   -0.01283   -0.01866
 23 Cu    0.00509   -0.00784    0.01288
 24 Cu    0.00641   -0.00124   -0.00097
 25 Cu    0.00862   -0.00235   -0.00238
 26 Cu    0.00593   -0.00200    0.00036
 27 Cu    0.00382   -0.00027   -0.00559
 28 Cu    0.01051   -0.00237   -0.00034
 29 Cu    0.01399   -0.00467   -0.00348
 30 Cu    0.00137    0.00270    0.05970
 31 Cu    0.00149   -0.00605    0.03950
 32 Cu    0.02262   -0.00988   -0.03389
 33 Cu   -0.00733   -0.01403   -0.06548
 34 Cu    0.00714   -0.00338   -0.00080
 35 Cu    0.01056   -0.00220    0.00264
 36 Cu   -0.02050   -0.01159   -0.01593
 37 Cu    0.01141   -0.00906   -0.00041
 38 Cu   -0.00275   -0.00334    0.05942
 39 Cu   -0.00274    0.00765    0.05353
 40 Cu    0.01628    0.00146   -0.04110
 41 Cu    0.00699    0.00361   -0.04098
 42 Cu    0.01310    0.00122   -0.02303
 43 Cu    0.00319   -0.00052   -0.00794
 44 Cu    0.00537   -0.01164    0.00854
 45 Cu    0.00949   -0.01593    0.00031
 46 Cu    0.00790   -0.03246    0.03109
 47 Cu    0.00811   -0.01231    0.00089
 48 H    -0.00239   -0.00262    0.00177
 49 H    -0.02148   -0.01073    0.00285
 50 H     0.04135   -0.02112    0.01892
 51 H    -0.04146   -0.02674   -0.00258
 52 H    -0.36079    0.28768   -0.24321
 53 H     0.02022   -0.00321    0.00081
 54 H    -0.02028    0.00574   -0.00492
 55 H    -0.00055   -0.04508    0.00813
 56 H     0.03626   -0.07269    0.09424
 57 H    -0.00405   -0.01256    0.00373
 58 H     0.00695   -0.01161   -0.00160
 59 H    -0.00259   -0.00798   -0.00063
 60 H     0.00487   -0.01096    0.00227
 61 H    -0.01071   -0.01911    0.00310
 62 H    -0.00070   -0.02140    0.00133
 63 H    -0.00373   -0.03667   -0.01310
 64 H    -0.00128   -0.02961    0.00725
 65 O     0.02315   -0.00976    0.02043
 66 O     0.06509    0.05486   -0.07926
 67 O    -0.00398   -0.01322   -0.00078
 68 O    -0.01347    0.00905    0.05766
 69 O    -0.04594   -0.00622   -0.00150
 70 O     0.00434   -0.00979    0.00042
 71 O     0.00962    0.00320   -0.00503
 72 O    -0.00516   -0.00546   -0.00268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183693    1.469509   14.188659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472536    3.691336   14.183608    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752356    1.472213   14.191165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033818    3.700417   14.209784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375941    4.425008   16.281898    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064084    2.185857   16.281825    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.819940    4.404796   16.327370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486169    2.172582   16.275994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754510    5.919662   14.194316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035988    8.146675   14.193345    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320781    5.918672   14.196433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603516    8.146503   14.190749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622888    6.659320   16.279963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338241    8.887569   16.287060    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073787    6.664696   16.283485    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324640    1.469945   14.185016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634877    3.705567   14.212811    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250388    4.424654   16.353501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631180    2.200039   16.275673    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183650    5.919203   14.197297    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465396    8.122923   14.211018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762080    8.867629   16.271709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498732    6.619706   16.360672    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195515    8.864796   16.270455    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287339    1.242992   20.045795    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058085    2.097717   19.095536    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859730    2.094403   20.976564    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922195    4.294771   20.021272    ( 0.0000,  0.0000,  0.0000)
  52 H      2.625216    4.933977   17.353468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612983    3.588048   20.093582    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016736    4.665563   19.028030    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504269    1.308666   20.884877    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244656    3.462418   20.318287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455871    5.922500   20.773742    ( 0.0000,  0.0000,  0.0000)
  58 H      6.761753    6.692533   20.971658    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794170    8.731607   20.041759    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000658    8.907727   19.037838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617572    7.843764   20.450028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970575    8.499246   18.971936    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705549    5.674203   20.463977    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625843    7.273116   20.548149    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460312    2.119840   19.998147    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890673    4.250052   19.781718    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100538    8.712600   19.928057    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898887    2.158191   21.228201    ( 0.0000,  0.0000,  0.0000)
  69 O      0.070553    6.799903   21.070360    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815253    8.745684   19.992920    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098687    4.476149   19.993529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172896    6.488245   20.831227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:58  -5.01   +inf  -266.321721    3             
iter:   2  05:02:03  -5.53  -3.67  -266.321179    2             
iter:   3  05:03:08  -6.25  -3.78  -266.320552    2             
iter:   4  05:04:13  -5.73  -4.16  -266.320536    2             
iter:   5  05:05:18  -6.77  -4.37  -266.320482    3             
iter:   6  05:06:23  -6.83  -4.43  -266.320422    2             
iter:   7  05:07:28  -6.64  -4.68  -266.320421    2             
iter:   8  05:08:33  -7.80  -4.80  -266.320417    2             

Converged after 8 iterations.

Dipole moment: (24.743053, 27.929233, -1.139420) |e|*Ang

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

Kinetic:       -608.298350
Potential:     +456.240825
External:        +0.000000
XC:            -124.897470
Entropy (-ST):   -0.540788
Local:          +10.904973
--------------------------
Free energy:   -266.590811
Extrapolated:  -266.320417

Fermi level: -3.26167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54067    0.23553
  0   295     -3.42879    0.21044
  0   296     -3.37838    0.19065
  0   297     -3.27798    0.13518

  1   294     -3.66902    0.24582
  1   295     -3.55943    0.23789
  1   296     -3.49129    0.22714
  1   297     -3.38444    0.19336



Forces in eV/Ang:
  0 Cu    0.01247   -0.00191    0.03902
  1 Cu    0.00146   -0.00841    0.04090
  2 Cu   -0.01251   -0.00164    0.03773
  3 Cu   -0.00319    0.00201    0.04674
  4 Cu    0.04749   -0.01324   -0.07310
  5 Cu    0.01799   -0.04180    0.01216
  6 Cu    0.02234    0.02774    0.06887
  7 Cu    0.00617   -0.00987   -0.02317
  8 Cu    0.00672   -0.00424   -0.00304
  9 Cu    0.01143   -0.00418    0.00664
 10 Cu    0.00670   -0.00635   -0.00207
 11 Cu    0.00199   -0.00210    0.01324
 12 Cu    0.00682   -0.00633   -0.00310
 13 Cu    0.00827   -0.00985    0.00153
 14 Cu    0.01408   -0.01447    0.06176
 15 Cu    0.00923   -0.02344   -0.01018
 16 Cu    0.00260   -0.00113    0.02640
 17 Cu    0.00586    0.01214    0.03493
 18 Cu    0.00014   -0.00241    0.05138
 19 Cu   -0.00238    0.01207    0.04256
 20 Cu    0.01086   -0.00774   -0.01583
 21 Cu    0.02983   -0.02282   -0.03814
 22 Cu   -0.00297   -0.01311   -0.02022
 23 Cu    0.00626   -0.00614    0.00996
 24 Cu    0.00420   -0.00204   -0.00231
 25 Cu    0.00937   -0.00351   -0.00209
 26 Cu    0.00758   -0.00325   -0.00144
 27 Cu    0.00291   -0.00170   -0.00892
 28 Cu    0.00951   -0.00267   -0.00305
 29 Cu    0.01525   -0.00533   -0.00478
 30 Cu    0.00096    0.00293    0.05918
 31 Cu    0.00158   -0.00655    0.03928
 32 Cu    0.02292   -0.00957   -0.03624
 33 Cu   -0.00733   -0.01449   -0.06740
 34 Cu    0.00579   -0.00270   -0.00333
 35 Cu    0.00958   -0.00059    0.00179
 36 Cu   -0.02356   -0.01126   -0.01901
 37 Cu    0.01259   -0.00754   -0.00201
 38 Cu   -0.00245   -0.00342    0.05871
 39 Cu   -0.00278    0.00806    0.05172
 40 Cu    0.01618    0.00197   -0.04230
 41 Cu    0.00694    0.00435   -0.04152
 42 Cu    0.01272    0.00124   -0.02401
 43 Cu    0.00184   -0.00016   -0.00978
 44 Cu    0.00505   -0.01019    0.00873
 45 Cu    0.00766   -0.01566   -0.00299
 46 Cu    0.00713   -0.03210    0.02806
 47 Cu    0.01113   -0.01222   -0.00158
 48 H     0.00884   -0.02021    0.00438
 49 H     0.00223   -0.00923    0.05665
 50 H     0.01221   -0.02014    0.02719
 51 H     0.00555   -0.02886   -0.01307
 52 H    -0.35727    0.28679   -0.23964
 53 H     0.02191   -0.00084    0.00083
 54 H    -0.02164    0.00904   -0.01921
 55 H     0.00045   -0.04246    0.00837
 56 H     0.03021   -0.06076    0.08506
 57 H    -0.01387    0.00946    0.01177
 58 H    -0.00812   -0.01196   -0.00273
 59 H    -0.00021   -0.00831   -0.00087
 60 H     0.00668   -0.00980   -0.00783
 61 H    -0.01071   -0.01653    0.00295
 62 H    -0.00068   -0.02193    0.00019
 63 H    -0.00137   -0.03101   -0.00901
 64 H    -0.00903   -0.01984    0.00385
 65 O    -0.01540    0.00891   -0.03286
 66 O     0.01912    0.04272   -0.06044
 67 O    -0.00115   -0.01626    0.00244
 68 O     0.01571    0.00771    0.04618
 69 O    -0.01748   -0.02931   -0.00674
 70 O    -0.00198   -0.01100    0.01223
 71 O     0.00975   -0.00566    0.01474
 72 O    -0.00311   -0.02225    0.00036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183790    1.469580   14.188773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472678    3.691331   14.183837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752394    1.472317   14.191217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033971    3.700394   14.209987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376223    4.425180   16.281884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064429    2.185665   16.282000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820129    4.404944   16.328382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486385    2.172453   16.276197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754577    5.919515   14.194780    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036142    8.146898   14.193225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320870    5.918742   14.196250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603625    8.146630   14.190672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622971    6.659464   16.279832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338431    8.887528   16.287056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073953    6.664894   16.283259    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324751    1.470064   14.185005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634964    3.705561   14.212809    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250187    4.424411   16.353395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631216    2.199917   16.275822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183602    5.919202   14.197342    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465507    8.122982   14.210923    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762140    8.867686   16.271669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498575    6.619982   16.360318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195556    8.864933   16.270454    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287630    1.242467   20.046258    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057551    2.096871   19.096545    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860178    2.093944   20.977018    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921926    4.293745   20.020076    ( 0.0000,  0.0000,  0.0000)
  52 H      2.621490    4.929087   17.353170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614712    3.587765   20.093557    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015318    4.665804   19.027436    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504335    1.307217   20.884585    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245449    3.460819   20.321037    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455327    5.921907   20.774098    ( 0.0000,  0.0000,  0.0000)
  58 H      6.761025    6.691613   20.971538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794263    8.730987   20.041799    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000991    8.905942   19.037755    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616854    7.842568   20.450186    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970575    8.497872   18.972044    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705680    5.672759   20.463193    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625561    7.271786   20.548664    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461166    2.119483   19.998738    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892244    4.250209   19.781412    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100372    8.711429   19.928148    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898588    2.157557   21.228963    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069200    6.799238   21.070422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815414    8.744906   19.993007    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099450    4.476276   19.992924    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172744    6.487185   20.831109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:20  -4.92   +inf  -266.322489    3             
iter:   2  05:11:25  -5.91  -3.80  -266.321871    3             
iter:   3  05:12:30  -6.36  -3.90  -266.321573    2             
iter:   4  05:13:35  -5.42  -4.04  -266.321341    3             
iter:   5  05:14:40  -6.34  -4.20  -266.321210    2             
iter:   6  05:15:45  -6.30  -4.40  -266.321194    2             
iter:   7  05:16:50  -6.71  -4.57  -266.321213    2             
iter:   8  05:17:55  -7.26  -4.59  -266.321172    2             
iter:   9  05:19:00  -7.48  -4.79  -266.321159    2             

Converged after 9 iterations.

Dipole moment: (24.821880, 28.001325, -1.138276) |e|*Ang

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

Kinetic:       -608.619878
Potential:     +456.490605
External:        +0.000000
XC:            -124.824331
Entropy (-ST):   -0.540769
Local:          +10.902830
--------------------------
Free energy:   -266.591543
Extrapolated:  -266.321159

Fermi level: -3.26128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54033    0.23554
  0   295     -3.42853    0.21048
  0   296     -3.37802    0.19067
  0   297     -3.27764    0.13521

  1   294     -3.66819    0.24580
  1   295     -3.55920    0.23791
  1   296     -3.49099    0.22716
  1   297     -3.38404    0.19335



Forces in eV/Ang:
  0 Cu    0.01216   -0.00201    0.03716
  1 Cu    0.00155   -0.00781    0.03848
  2 Cu   -0.01252   -0.00161    0.03581
  3 Cu   -0.00332    0.00213    0.04462
  4 Cu    0.04719   -0.01250   -0.07251
  5 Cu    0.01768   -0.04148    0.01150
  6 Cu    0.02253    0.02783    0.06841
  7 Cu    0.00644   -0.00988   -0.02310
  8 Cu    0.00497   -0.00294   -0.00247
  9 Cu    0.01225   -0.00308    0.00759
 10 Cu    0.00794   -0.00537   -0.00133
 11 Cu   -0.00035   -0.00197    0.01420
 12 Cu    0.00353   -0.00701   -0.00447
 13 Cu    0.00831   -0.00885   -0.00042
 14 Cu    0.01252   -0.01438    0.06057
 15 Cu    0.00890   -0.02105   -0.01151
 16 Cu    0.00247   -0.00108    0.02363
 17 Cu    0.00577    0.01191    0.03259
 18 Cu    0.00072   -0.00241    0.04996
 19 Cu   -0.00223    0.01158    0.04127
 20 Cu    0.01060   -0.00754   -0.01619
 21 Cu    0.02836   -0.02235   -0.03809
 22 Cu   -0.00249   -0.01320   -0.02096
 23 Cu    0.00478   -0.00696    0.01042
 24 Cu    0.00546   -0.00238   -0.00117
 25 Cu    0.00865   -0.00241   -0.00134
 26 Cu    0.00583   -0.00234    0.00029
 27 Cu    0.00412   -0.00044   -0.00897
 28 Cu    0.01003   -0.00241   -0.00393
 29 Cu    0.01221   -0.00549   -0.00542
 30 Cu    0.00126    0.00283    0.05697
 31 Cu    0.00162   -0.00640    0.03666
 32 Cu    0.02310   -0.00930   -0.03595
 33 Cu   -0.00691   -0.01447   -0.06662
 34 Cu    0.00659   -0.00413   -0.00136
 35 Cu    0.01058   -0.00237    0.00246
 36 Cu   -0.02433   -0.01155   -0.02263
 37 Cu    0.01179   -0.00898   -0.00538
 38 Cu   -0.00287   -0.00357    0.05651
 39 Cu   -0.00283    0.00810    0.05070
 40 Cu    0.01649    0.00178   -0.04301
 41 Cu    0.00720    0.00301   -0.04149
 42 Cu    0.01382    0.00144   -0.02314
 43 Cu    0.00428   -0.00033   -0.00929
 44 Cu    0.00499   -0.01146    0.00813
 45 Cu    0.00979   -0.01711   -0.00256
 46 Cu    0.00763   -0.03433    0.02840
 47 Cu    0.00858   -0.01294   -0.00248
 48 H     0.01156   -0.02484    0.00430
 49 H     0.00670   -0.00794    0.06405
 50 H    -0.01634   -0.01645    0.03477
 51 H     0.05959   -0.02532   -0.02784
 52 H    -0.34844    0.28860   -0.23621
 53 H     0.01950   -0.00111    0.00118
 54 H    -0.01913    0.00785   -0.01092
 55 H     0.01104   -0.01330    0.01850
 56 H     0.00623    0.00218    0.03657
 57 H    -0.01691    0.01566    0.01405
 58 H    -0.02802   -0.01323   -0.00491
 59 H     0.00109   -0.00836   -0.00102
 60 H     0.00596   -0.00917   -0.00630
 61 H    -0.01003   -0.01300    0.00251
 62 H    -0.00072   -0.02083    0.00011
 63 H     0.00119   -0.02157   -0.00407
 64 H    -0.01518   -0.01165    0.00034
 65 O    -0.02408    0.01377   -0.04161
 66 O    -0.01489   -0.03674    0.00898
 67 O    -0.00297   -0.01716    0.00539
 68 O     0.03152   -0.02130    0.01844
 69 O     0.01103   -0.03180   -0.00742
 70 O    -0.00423   -0.00489    0.01323
 71 O     0.00941   -0.00546    0.00881
 72 O    -0.00141   -0.04214    0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183918    1.469697   14.188910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472871    3.691340   14.184062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752465    1.472451   14.191292    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034102    3.700385   14.210251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376513    4.425373   16.281794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064832    2.185482   16.282153    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820273    4.405201   16.329595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486655    2.172331   16.276395    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754641    5.919345   14.195298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036319    8.147138   14.193078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320987    5.918831   14.196065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603744    8.146777   14.190582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623099    6.659633   16.279616    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338661    8.887493   16.286989    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074102    6.665106   16.282965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324880    1.470180   14.185000    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635100    3.705549   14.212832    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249961    4.424163   16.353177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631277    2.199779   16.275906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183585    5.919192   14.197365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465632    8.123044   14.210783    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762251    8.867720   16.271560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498402    6.620251   16.359859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195605    8.865101   16.270400    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288126    1.241568   20.046820    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057241    2.095899   19.098473    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860320    2.093320   20.977651    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922377    4.292449   20.018617    ( 0.0000,  0.0000,  0.0000)
  52 H      2.616913    4.923103   17.352706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616751    3.587438   20.093515    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013576    4.666156   19.026634    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504525    1.305588   20.884190    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246203    3.459191   20.324006    ( 0.0000,  0.0000,  0.0000)
  57 H      0.454533    5.921547   20.774653    ( 0.0000,  0.0000,  0.0000)
  58 H      6.759902    6.690504   20.971360    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794361    8.730222   20.041823    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001406    8.903833   19.037538    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616014    7.841190   20.450378    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970576    8.496220   18.972159    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705828    5.671079   20.462368    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625070    7.270351   20.549211    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461686    2.119341   19.998688    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893375    4.249993   19.781307    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100176    8.710017   19.928331    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898673    2.156682   21.229539    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068052    6.798084   21.070377    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815500    8.744027   19.993283    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100309    4.476329   19.992420    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172591    6.485559   20.831026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:31  -4.79   +inf  -266.324507    3             
iter:   2  05:23:36  -5.21  -3.51  -266.323348    3             
iter:   3  05:24:41  -6.02  -3.62  -266.322106    2             
iter:   4  05:25:46  -5.52  -4.03  -266.321941    3             
iter:   5  05:26:51  -6.53  -4.18  -266.321864    2             
iter:   6  05:27:56  -6.46  -4.41  -266.321804    2             
iter:   7  05:29:01  -6.34  -4.49  -266.321825    2             
iter:   8  05:30:06  -7.83  -4.72  -266.321811    2             

Converged after 8 iterations.

Dipole moment: (24.882733, 28.085131, -1.137882) |e|*Ang

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

Kinetic:       -608.746252
Potential:     +456.583022
External:        +0.000000
XC:            -124.792965
Entropy (-ST):   -0.540758
Local:          +10.904763
--------------------------
Free energy:   -266.592190
Extrapolated:  -266.321811

Fermi level: -3.26025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53932    0.23554
  0   295     -3.42734    0.21042
  0   296     -3.37693    0.19064
  0   297     -3.27661    0.13520

  1   294     -3.66677    0.24578
  1   295     -3.55836    0.23793
  1   296     -3.48993    0.22715
  1   297     -3.38298    0.19333



Forces in eV/Ang:
  0 Cu    0.01280   -0.00210    0.03908
  1 Cu    0.00129   -0.00852    0.04099
  2 Cu   -0.01261   -0.00188    0.03780
  3 Cu   -0.00310    0.00213    0.04683
  4 Cu    0.04777   -0.01260   -0.07147
  5 Cu    0.01797   -0.04162    0.01297
  6 Cu    0.02242    0.02844    0.06965
  7 Cu    0.00641   -0.00947   -0.02284
  8 Cu    0.00692   -0.00413   -0.00135
  9 Cu    0.01145   -0.00389    0.00659
 10 Cu    0.00723   -0.00668   -0.00036
 11 Cu    0.00052   -0.00123    0.01532
 12 Cu    0.00400   -0.00716   -0.00031
 13 Cu    0.00543   -0.00737    0.00431
 14 Cu    0.01404   -0.01663    0.06091
 15 Cu    0.00867   -0.02233   -0.00659
 16 Cu    0.00284   -0.00062    0.02663
 17 Cu    0.00577    0.01188    0.03511
 18 Cu   -0.00015   -0.00201    0.05155
 19 Cu   -0.00233    0.01211    0.04231
 20 Cu    0.01128   -0.00755   -0.01606
 21 Cu    0.02902   -0.02284   -0.03585
 22 Cu   -0.00267   -0.01334   -0.02036
 23 Cu    0.00622   -0.00550    0.00858
 24 Cu    0.00373   -0.00367   -0.00095
 25 Cu    0.00968   -0.00403    0.00032
 26 Cu    0.00747   -0.00392    0.00019
 27 Cu    0.00266   -0.00277   -0.00476
 28 Cu    0.00862   -0.00278   -0.00038
 29 Cu    0.01455   -0.00660    0.00099
 30 Cu    0.00071    0.00247    0.05964
 31 Cu    0.00166   -0.00627    0.03962
 32 Cu    0.02307   -0.00921   -0.03541
 33 Cu   -0.00713   -0.01416   -0.06603
 34 Cu    0.00544   -0.00284   -0.00130
 35 Cu    0.00905   -0.00068    0.00339
 36 Cu   -0.03231   -0.01353   -0.02257
 37 Cu    0.01362   -0.00625   -0.00242
 38 Cu   -0.00237   -0.00300    0.05875
 39 Cu   -0.00275    0.00769    0.05157
 40 Cu    0.01606    0.00150   -0.04171
 41 Cu    0.00732    0.00288   -0.03949
 42 Cu    0.01333    0.00167   -0.02174
 43 Cu    0.00247   -0.00037   -0.00957
 44 Cu    0.00418   -0.00994    0.00983
 45 Cu    0.00817   -0.01549    0.00267
 46 Cu    0.00612   -0.03166    0.02999
 47 Cu    0.01155   -0.01210    0.00256
 48 H     0.00070   -0.00825    0.00115
 49 H    -0.01818   -0.00924    0.00718
 50 H    -0.01535   -0.01518    0.03516
 51 H     0.06899   -0.02035   -0.03331
 52 H    -0.34293    0.28791   -0.23046
 53 H     0.01573   -0.00443    0.00062
 54 H    -0.01723    0.00350    0.01260
 55 H     0.02264    0.01604    0.02929
 56 H    -0.01593    0.06227   -0.01024
 57 H    -0.00787   -0.00787    0.00637
 58 H    -0.03256   -0.01562   -0.00610
 59 H    -0.00035   -0.00927   -0.00099
 60 H     0.00291   -0.01297    0.00722
 61 H    -0.00906   -0.01191    0.00238
 62 H    -0.00033   -0.01976    0.00351
 63 H     0.00033   -0.02044   -0.00374
 64 H    -0.01129   -0.01880    0.00220
 65 O     0.01367   -0.00647    0.01996
 66 O     0.00132   -0.10371    0.05396
 67 O    -0.00553   -0.01590    0.00381
 68 O     0.01564   -0.04715    0.00510
 69 O     0.00656   -0.00275    0.00177
 70 O     0.00031   -0.00193   -0.00126
 71 O     0.00644   -0.00185   -0.01388
 72 O    -0.00445   -0.03425   -0.00021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184124    1.469851   14.189099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473117    3.691355   14.184265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752568    1.472596   14.191415    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034229    3.700409   14.210616    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376836    4.425588   16.281693    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065258    2.185339   16.282374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820406    4.405554   16.331088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486998    2.172197   16.276686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754731    5.919173   14.195851    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036495    8.147378   14.192899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321164    5.918914   14.195910    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603910    8.146916   14.190473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623258    6.659793   16.279377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338919    8.887462   16.286912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074284    6.665316   16.282708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325012    1.470314   14.185004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635279    3.705563   14.212907    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249578    4.423879   16.352854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631410    2.199676   16.275968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183573    5.919170   14.197356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465761    8.123140   14.210616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762400    8.867759   16.271465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.498183    6.620581   16.359299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195723    8.865328   16.270378    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288673    1.240514   20.047440    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056740    2.094750   19.100473    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860108    2.092501   20.978489    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923896    4.290905   20.016756    ( 0.0000,  0.0000,  0.0000)
  52 H      2.611200    4.915725   17.352033    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619096    3.586994   20.093442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011455    4.666572   19.026024    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505097    1.304281   20.883842    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246497    3.458668   20.326337    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453600    5.921028   20.775306    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758203    6.689114   20.971084    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794428    8.729263   20.041820    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001864    8.901263   19.037409    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615040    7.839606   20.450611    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970585    8.494241   18.972345    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705978    5.669126   20.461501    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624381    7.268649   20.549830    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462507    2.119080   19.999002    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894266    4.248053   19.782296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099892    8.708326   19.928597    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898949    2.155014   21.229607    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067071    6.796874   21.070373    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815573    8.743072   19.993512    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101224    4.476360   19.991614    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172380    6.483374   20.830968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:40  -4.70   +inf  -266.324124    3             
iter:   2  05:34:45  -5.94  -3.82  -266.323361    3             
iter:   3  05:35:50  -6.19  -3.90  -266.323026    2             
iter:   4  05:36:55  -5.25  -3.98  -266.322910    3             
iter:   5  05:38:00  -6.14  -4.16  -266.322656    2             
iter:   6  05:39:05  -6.34  -4.32  -266.322672    2             
iter:   7  05:40:10  -6.71  -4.47  -266.322725    2             
iter:   8  05:41:15  -7.05  -4.64  -266.322696    2             
iter:   9  05:42:20  -6.93  -4.68  -266.322659    2             
iter:  10  05:43:25  -8.25  -4.86  -266.322664    2             

Converged after 10 iterations.

Dipole moment: (24.928482, 28.182422, -1.137111) |e|*Ang

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

Kinetic:       -608.686320
Potential:     +456.543006
External:        +0.000000
XC:            -124.823734
Entropy (-ST):   -0.540659
Local:          +10.914713
--------------------------
Free energy:   -266.592994
Extrapolated:  -266.322664

Fermi level: -3.25950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53841    0.23552
  0   295     -3.42657    0.21042
  0   296     -3.37630    0.19070
  0   297     -3.27586    0.13520

  1   294     -3.66540    0.24576
  1   295     -3.55780    0.23795
  1   296     -3.48924    0.22717
  1   297     -3.38220    0.19332



Forces in eV/Ang:
  0 Cu    0.01265   -0.00196    0.03977
  1 Cu    0.00119   -0.00822    0.04131
  2 Cu   -0.01249   -0.00172    0.03847
  3 Cu   -0.00297    0.00208    0.04730
  4 Cu    0.04787   -0.01234   -0.07017
  5 Cu    0.01801   -0.04126    0.01319
  6 Cu    0.02250    0.02896    0.07038
  7 Cu    0.00617   -0.00930   -0.02218
  8 Cu    0.00608   -0.00366   -0.00265
  9 Cu    0.01256   -0.00326    0.00617
 10 Cu    0.00806   -0.00626   -0.00064
 11 Cu   -0.00126   -0.00079    0.01520
 12 Cu   -0.00052   -0.00783    0.00154
 13 Cu    0.00510   -0.00554    0.00368
 14 Cu    0.01327   -0.01746    0.05889
 15 Cu    0.00902   -0.01948   -0.00710
 16 Cu    0.00265   -0.00063    0.02674
 17 Cu    0.00560    0.01174    0.03541
 18 Cu    0.00033   -0.00218    0.05268
 19 Cu   -0.00220    0.01187    0.04343
 20 Cu    0.01112   -0.00758   -0.01573
 21 Cu    0.02801   -0.02258   -0.03442
 22 Cu   -0.00247   -0.01365   -0.02030
 23 Cu    0.00542   -0.00549    0.00760
 24 Cu    0.00421   -0.00439   -0.00088
 25 Cu    0.00865   -0.00313   -0.00064
 26 Cu    0.00635   -0.00354    0.00038
 27 Cu    0.00305   -0.00195   -0.00238
 28 Cu    0.00847   -0.00259    0.00121
 29 Cu    0.01198   -0.00730    0.00226
 30 Cu    0.00073    0.00250    0.05995
 31 Cu    0.00164   -0.00625    0.03961
 32 Cu    0.02357   -0.00883   -0.03448
 33 Cu   -0.00686   -0.01420   -0.06481
 34 Cu    0.00576   -0.00373   -0.00131
 35 Cu    0.00912   -0.00178    0.00199
 36 Cu   -0.03573   -0.01551   -0.02594
 37 Cu    0.01214   -0.00693   -0.00035
 38 Cu   -0.00264   -0.00317    0.05923
 39 Cu   -0.00273    0.00780    0.05304
 40 Cu    0.01644    0.00130   -0.04170
 41 Cu    0.00753    0.00180   -0.03848
 42 Cu    0.01436    0.00196   -0.02019
 43 Cu    0.00441    0.00032   -0.01084
 44 Cu    0.00456   -0.01092    0.00838
 45 Cu    0.00943   -0.01668    0.00367
 46 Cu    0.00664   -0.03294    0.03134
 47 Cu    0.01043   -0.01314    0.00402
 48 H    -0.00942    0.00697   -0.00254
 49 H    -0.03341   -0.00908   -0.03291
 50 H     0.01248   -0.01772    0.02820
 51 H     0.02108   -0.01477   -0.02012
 52 H    -0.32891    0.29158   -0.22464
 53 H     0.00849   -0.00639   -0.00061
 54 H    -0.01504    0.00204    0.01958
 55 H     0.01891    0.00771    0.02552
 56 H    -0.00990    0.04641   -0.00756
 57 H     0.00400   -0.03207   -0.00311
 58 H    -0.01329   -0.01423   -0.00491
 59 H    -0.00067   -0.00981   -0.00156
 60 H     0.00060   -0.01277    0.01345
 61 H    -0.00706   -0.01156    0.00262
 62 H    -0.00036   -0.01643    0.00716
 63 H    -0.00263   -0.02322   -0.00466
 64 H    -0.00074   -0.03114    0.00567
 65 O     0.04591   -0.02359    0.06122
 66 O     0.04926   -0.08082    0.02434
 67 O    -0.00625   -0.01238   -0.00177
 68 O    -0.00749   -0.03522    0.02150
 69 O    -0.02893    0.02703    0.00789
 70 O     0.00139   -0.00035   -0.00872
 71 O     0.00466    0.00466   -0.02134
 72 O    -0.01277   -0.01572   -0.00537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184407    1.470057   14.189320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473450    3.691391   14.184440    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752725    1.472766   14.191590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034314    3.700481   14.211098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377117    4.425816   16.281623    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065714    2.185283   16.282660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820535    4.406002   16.332887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487442    2.172113   16.277084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754836    5.918999   14.196430    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036684    8.147600   14.192686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321388    5.919009   14.195772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604106    8.147056   14.190348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623471    6.659961   16.279167    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339211    8.887443   16.286862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074459    6.665516   16.282525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325156    1.470453   14.185018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635517    3.705587   14.213021    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248982    4.423523   16.352377    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631605    2.199606   16.276050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183609    5.919145   14.197287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465903    8.123253   14.210387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762624    8.867781   16.271411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.497929    6.620973   16.358655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195901    8.865608   16.270424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289065    1.239604   20.048038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055702    2.093411   19.101699    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860106    2.091393   20.979380    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925590    4.289194   20.014755    ( 0.0000,  0.0000,  0.0000)
  52 H      2.604260    4.906837   17.351094    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621624    3.586376   20.093302    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008940    4.667039   19.025785    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506030    1.303146   20.883433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246410    3.459063   20.327977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452762    5.919815   20.775868    ( 0.0000,  0.0000,  0.0000)
  58 H      6.756264    6.687440   20.970717    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794448    8.728075   20.041763    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002316    8.898195   19.037509    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613956    7.837792   20.450893    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970605    8.491962   18.972687    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706064    5.666804   20.460574    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623686    7.266381   20.550600    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464357    2.118320   20.000601    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895904    4.244663   19.783874    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099492    8.706395   19.928833    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898961    2.152698   21.229423    ( 0.0000,  0.0000,  0.0000)
  69 O      0.065519    6.796239   21.070543    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815649    8.742054   19.993523    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102156    4.476505   19.990314    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171920    6.480948   20.830824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:13  -4.60   +inf  -266.324611    3             
iter:   2  05:46:18  -5.75  -3.70  -266.324050    3             
iter:   3  05:47:23  -6.10  -3.79  -266.323905    3             
iter:   4  05:48:29  -5.93  -3.86  -266.323692    3             
iter:   5  05:49:34  -6.17  -4.02  -266.323525    2             
iter:   6  05:50:39  -6.49  -4.20  -266.323532    3             
iter:   7  05:51:44  -6.46  -4.42  -266.323603    2             
iter:   8  05:52:49  -7.28  -4.47  -266.323562    2             
iter:   9  05:53:54  -6.69  -4.54  -266.323524    2             
iter:  10  05:54:59  -7.91  -4.74  -266.323524    2             

Converged after 10 iterations.

Dipole moment: (25.010787, 28.291561, -1.137761) |e|*Ang

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

Kinetic:       -608.453643
Potential:     +456.368357
External:        +0.000000
XC:            -124.883392
Entropy (-ST):   -0.540582
Local:          +10.915445
--------------------------
Free energy:   -266.593815
Extrapolated:  -266.323524

Fermi level: -3.25999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53881    0.23551
  0   295     -3.42705    0.21041
  0   296     -3.37691    0.19075
  0   297     -3.27641    0.13524

  1   294     -3.66519    0.24573
  1   295     -3.55852    0.23798
  1   296     -3.48986    0.22719
  1   297     -3.38261    0.19329



Forces in eV/Ang:
  0 Cu    0.01270   -0.00169    0.03970
  1 Cu    0.00101   -0.00823    0.04130
  2 Cu   -0.01243   -0.00144    0.03837
  3 Cu   -0.00284    0.00203    0.04733
  4 Cu    0.04830   -0.01209   -0.06904
  5 Cu    0.01819   -0.04066    0.01354
  6 Cu    0.02231    0.02952    0.07121
  7 Cu    0.00603   -0.00867   -0.02197
  8 Cu    0.00596   -0.00400   -0.00347
  9 Cu    0.01352   -0.00290    0.00522
 10 Cu    0.00850   -0.00643   -0.00064
 11 Cu   -0.00261   -0.00035    0.01465
 12 Cu   -0.00507   -0.00776    0.00184
 13 Cu    0.00387   -0.00467    0.00319
 14 Cu    0.01218   -0.01745    0.05458
 15 Cu    0.00968   -0.01841   -0.00870
 16 Cu    0.00259   -0.00064    0.02673
 17 Cu    0.00551    0.01161    0.03527
 18 Cu    0.00033   -0.00231    0.05305
 19 Cu   -0.00223    0.01185    0.04334
 20 Cu    0.01115   -0.00743   -0.01593
 21 Cu    0.02720   -0.02296   -0.03267
 22 Cu   -0.00244   -0.01432   -0.02073
 23 Cu    0.00533   -0.00522    0.00728
 24 Cu    0.00398   -0.00522   -0.00000
 25 Cu    0.00738   -0.00301   -0.00069
 26 Cu    0.00583   -0.00317    0.00090
 27 Cu    0.00256   -0.00131   -0.00216
 28 Cu    0.00736   -0.00296    0.00115
 29 Cu    0.00973   -0.00800    0.00294
 30 Cu    0.00061    0.00261    0.05999
 31 Cu    0.00169   -0.00623    0.03957
 32 Cu    0.02392   -0.00810   -0.03400
 33 Cu   -0.00664   -0.01428   -0.06432
 34 Cu    0.00532   -0.00392   -0.00161
 35 Cu    0.00800   -0.00240   -0.00001
 36 Cu   -0.04000   -0.01663   -0.03231
 37 Cu    0.01048   -0.00792    0.00134
 38 Cu   -0.00259   -0.00333    0.05919
 39 Cu   -0.00263    0.00769    0.05314
 40 Cu    0.01665    0.00121   -0.04201
 41 Cu    0.00776    0.00080   -0.03755
 42 Cu    0.01538    0.00199   -0.01926
 43 Cu    0.00581    0.00086   -0.01139
 44 Cu    0.00483   -0.01109    0.00885
 45 Cu    0.00961   -0.01781    0.00302
 46 Cu    0.00732   -0.03282    0.03052
 47 Cu    0.01088   -0.01431    0.00410
 48 H     0.00194   -0.01010   -0.00107
 49 H    -0.00431   -0.00621    0.02934
 50 H     0.02356   -0.02147    0.02718
 51 H    -0.00770   -0.01489   -0.01043
 52 H    -0.31413    0.29337   -0.21594
 53 H     0.00684   -0.00413   -0.00149
 54 H    -0.01769    0.00793   -0.00812
 55 H     0.00135   -0.03444    0.00893
 56 H     0.02435   -0.04229    0.04817
 57 H    -0.00439   -0.00884    0.00411
 58 H    -0.00112   -0.01123   -0.00383
 59 H     0.00107   -0.01015   -0.00232
 60 H     0.00216   -0.01070   -0.00078
 61 H    -0.00694   -0.01021    0.00265
 62 H    -0.00106   -0.01625    0.00444
 63 H    -0.00394   -0.02543   -0.00438
 64 H    -0.00087   -0.03028    0.00491
 65 O    -0.00197   -0.00319   -0.01729
 66 O     0.03265    0.03375   -0.06134
 67 O    -0.00099   -0.01069   -0.00105
 68 O     0.00996    0.00950    0.05086
 69 O    -0.02853   -0.00675   -0.00221
 70 O    -0.00452   -0.00777    0.00669
 71 O     0.00532   -0.00313    0.01503
 72 O    -0.01185   -0.01535   -0.00434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184791    1.470325   14.189563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473934    3.691466   14.184563    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752970    1.472960   14.191834    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034315    3.700629   14.211727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377240    4.426064   16.281610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066188    2.185367   16.283023    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820665    4.406577   16.335010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488052    2.172129   16.277586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754965    5.918824   14.197046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036885    8.147778   14.192452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321647    5.919122   14.195655    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604334    8.147204   14.190219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623748    6.660163   16.279004    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339528    8.887437   16.286847    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074584    6.665687   16.282455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325311    1.470592   14.185039    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635818    3.705611   14.213139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248042    4.423055   16.351583    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631852    2.199556   16.276209    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183751    5.919131   14.197128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466073    8.123381   14.210093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762962    8.867751   16.271391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.497658    6.621473   16.357886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.196174    8.865931   16.270564    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289574    1.238408   20.048636    ( 0.0000,  0.0000,  0.0000)
  49 H      7.054768    2.091914   19.103626    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860696    2.089788   20.980269    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926731    4.287259   20.012872    ( 0.0000,  0.0000,  0.0000)
  52 H      2.595757    4.896084   17.349790    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624325    3.585596   20.093053    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005834    4.667745   19.025270    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506960    1.301071   20.882450    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246785    3.458216   20.330218    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451814    5.918350   20.776507    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754350    6.685490   20.970260    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794448    8.726582   20.041606    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002801    8.894566   19.037506    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612727    7.835717   20.451237    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970622    8.489299   18.973148    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706025    5.663943   20.459582    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622975    7.263399   20.551538    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466228    2.117473   20.001700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898022    4.242555   19.783846    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099088    8.704201   19.929049    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899129    2.150750   21.229684    ( 0.0000,  0.0000,  0.0000)
  69 O      0.063243    6.795417   21.070659    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815559    8.740744   19.993665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103117    4.476584   19.989385    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171158    6.478228   20.830595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:46  -4.54   +inf  -266.325294    3             
iter:   2  05:57:51  -5.67  -3.67  -266.324763    3             
iter:   3  05:58:57  -6.33  -3.78  -266.324420    2             
iter:   4  06:00:02  -5.73  -3.94  -266.324347    3             
iter:   5  06:01:07  -6.30  -4.10  -266.324259    2             
iter:   6  06:02:12  -6.55  -4.33  -266.324228    2             
iter:   7  06:03:17  -6.62  -4.45  -266.324245    2             
iter:   8  06:04:22  -7.46  -4.62  -266.324237    2             

Converged after 8 iterations.

Dipole moment: (25.130136, 28.419096, -1.136541) |e|*Ang

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

Kinetic:       -608.455758
Potential:     +456.374391
External:        +0.000000
XC:            -124.879042
Entropy (-ST):   -0.540513
Local:          +10.906430
--------------------------
Free energy:   -266.594493
Extrapolated:  -266.324237

Fermi level: -3.25984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53860    0.23550
  0   295     -3.42697    0.21044
  0   296     -3.37690    0.19081
  0   297     -3.27640    0.13532

  1   294     -3.66405    0.24569
  1   295     -3.55861    0.23800
  1   296     -3.48989    0.22723
  1   297     -3.38229    0.19321



Forces in eV/Ang:
  0 Cu    0.01285   -0.00210    0.03856
  1 Cu    0.00082   -0.00894    0.03935
  2 Cu   -0.01232   -0.00184    0.03697
  3 Cu   -0.00269    0.00137    0.04578
  4 Cu    0.04867   -0.01229   -0.07012
  5 Cu    0.01817   -0.04095    0.01238
  6 Cu    0.02239    0.03005    0.07062
  7 Cu    0.00601   -0.00909   -0.02388
  8 Cu    0.00525   -0.00339   -0.00399
  9 Cu    0.01093   -0.00336    0.00369
 10 Cu    0.00750   -0.00665   -0.00238
 11 Cu   -0.00251   -0.00066    0.01218
 12 Cu   -0.00417   -0.00937   -0.00083
 13 Cu    0.00486   -0.00570    0.00052
 14 Cu    0.00859   -0.01486    0.04996
 15 Cu    0.00640   -0.01966   -0.01372
 16 Cu    0.00283   -0.00005    0.02508
 17 Cu    0.00545    0.01189    0.03414
 18 Cu    0.00016   -0.00175    0.05156
 19 Cu   -0.00225    0.01233    0.04199
 20 Cu    0.01152   -0.00721   -0.01807
 21 Cu    0.02688   -0.02237   -0.03307
 22 Cu   -0.00218   -0.01397   -0.02245
 23 Cu    0.00456   -0.00561    0.00498
 24 Cu    0.00523   -0.00481   -0.00235
 25 Cu    0.00882   -0.00329   -0.00227
 26 Cu    0.00524   -0.00233   -0.00081
 27 Cu    0.00254   -0.00249   -0.00592
 28 Cu    0.00831   -0.00100   -0.00256
 29 Cu    0.00876   -0.00976    0.00073
 30 Cu    0.00032    0.00192    0.05895
 31 Cu    0.00175   -0.00644    0.03807
 32 Cu    0.02448   -0.00820   -0.03525
 33 Cu   -0.00664   -0.01440   -0.06484
 34 Cu    0.00632   -0.00394   -0.00263
 35 Cu    0.00800   -0.00288   -0.00175
 36 Cu   -0.04869   -0.01726   -0.04322
 37 Cu    0.01006   -0.00837   -0.00217
 38 Cu   -0.00263   -0.00276    0.05766
 39 Cu   -0.00255    0.00800    0.05194
 40 Cu    0.01654    0.00136   -0.04455
 41 Cu    0.00797    0.00005   -0.03918
 42 Cu    0.01581    0.00312   -0.02073
 43 Cu    0.00481   -0.00034   -0.01285
 44 Cu    0.00375   -0.00980    0.00672
 45 Cu    0.00940   -0.01592   -0.00018
 46 Cu    0.00659   -0.03623    0.02809
 47 Cu    0.00909   -0.01206    0.00044
 48 H     0.01017   -0.02125    0.00015
 49 H     0.00406   -0.00506    0.04755
 50 H     0.01442   -0.01987    0.03149
 51 H     0.01033   -0.01317   -0.01681
 52 H    -0.29807    0.29335   -0.20363
 53 H     0.00560   -0.00441   -0.00060
 54 H    -0.01665    0.00827   -0.00400
 55 H     0.00179   -0.02728    0.01124
 56 H     0.03290   -0.05673    0.05127
 57 H    -0.01797    0.02168    0.01514
 58 H    -0.01015   -0.01070   -0.00453
 59 H    -0.00293   -0.00949   -0.00162
 60 H     0.00221   -0.01075   -0.00518
 61 H    -0.00808   -0.00757    0.00300
 62 H    -0.00227   -0.01770   -0.00293
 63 H    -0.00620   -0.02676   -0.00421
 64 H    -0.01348   -0.01609   -0.00068
 65 O    -0.02005    0.00981   -0.03545
 66 O    -0.00255    0.04187   -0.05442
 67 O     0.00254   -0.00792    0.00759
 68 O     0.01806   -0.00009    0.04041
 69 O     0.00288   -0.04101   -0.01152
 70 O    -0.00018   -0.00422    0.01164
 71 O     0.00587   -0.00406    0.01279
 72 O     0.00148   -0.03328    0.00421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185281    1.470682   14.189820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474520    3.691574   14.184596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753291    1.473176   14.192106    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034229    3.700855   14.212462    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377239    4.426286   16.281584    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066731    2.185581   16.283396    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820734    4.407378   16.337437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488772    2.172223   16.278068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755103    5.918631   14.197650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037148    8.147918   14.192123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321998    5.919243   14.195517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604585    8.147385   14.190038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624111    6.660368   16.278783    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339916    8.887514   16.286764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074645    6.665777   16.282446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325518    1.470735   14.185037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636212    3.705625   14.213224    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.246494    4.422454   16.350152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632167    2.199524   16.276352    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183984    5.919090   14.196826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466245    8.123565   14.209663    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763439    8.867726   16.271317    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.497360    6.622013   16.356906    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.196512    8.866381   16.270702    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290478    1.236530   20.049258    ( 0.0000,  0.0000,  0.0000)
  49 H      7.054215    2.090279   19.106912    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861698    2.087642   20.981240    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927807    4.285125   20.010960    ( 0.0000,  0.0000,  0.0000)
  52 H      2.585442    4.883277   17.348087    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627167    3.584627   20.092704    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002079    4.668747   19.024589    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507915    1.298131   20.880832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247970    3.455505   20.333204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450311    5.917552   20.777577    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752181    6.683245   20.969672    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794288    8.724754   20.041342    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003314    8.890320   19.037242    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611294    7.833419   20.451664    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970599    8.486145   18.973508    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705765    5.660415   20.458528    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621850    7.260036   20.552489    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467568    2.116926   20.001659    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899570    4.242164   19.782179    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098786    8.701790   19.929502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899748    2.148894   21.230090    ( 0.0000,  0.0000,  0.0000)
  69 O      0.061118    6.793319   21.070420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815405    8.739200   19.994094    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104115    4.476557   19.988819    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170467    6.474619   20.830533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:25  -4.42   +inf  -266.327722    3             
iter:   2  06:10:29  -5.10  -3.44  -266.326718    2             
iter:   3  06:11:34  -6.03  -3.51  -266.325292    2             
iter:   4  06:12:39  -5.34  -3.85  -266.325039    3             
iter:   5  06:13:44  -6.33  -3.99  -266.324846    3             
iter:   6  06:14:49  -6.07  -4.21  -266.324862    2             
iter:   7  06:15:54  -6.64  -4.33  -266.324779    2             
iter:   8  06:16:59  -7.26  -4.49  -266.324770    2             
iter:   9  06:18:04  -7.59  -4.64  -266.324776    2             

Converged after 9 iterations.

Dipole moment: (25.224740, 28.553367, -1.134701) |e|*Ang

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

Kinetic:       -608.583152
Potential:     +456.463210
External:        +0.000000
XC:            -124.834222
Entropy (-ST):   -0.540450
Local:          +10.899613
--------------------------
Free energy:   -266.595000
Extrapolated:  -266.324776

Fermi level: -3.25809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53677    0.23549
  0   295     -3.42531    0.21047
  0   296     -3.37517    0.19082
  0   297     -3.27482    0.13543

  1   294     -3.66124    0.24564
  1   295     -3.55723    0.23805
  1   296     -3.48825    0.22725
  1   297     -3.38041    0.19316



Forces in eV/Ang:
  0 Cu    0.01301   -0.00230    0.03899
  1 Cu    0.00062   -0.00935    0.04002
  2 Cu   -0.01217   -0.00210    0.03761
  3 Cu   -0.00244    0.00109    0.04622
  4 Cu    0.04960   -0.01247   -0.06880
  5 Cu    0.01873   -0.04057    0.01284
  6 Cu    0.02200    0.03085    0.07248
  7 Cu    0.00567   -0.00893   -0.02346
  8 Cu    0.00482   -0.00549   -0.00338
  9 Cu    0.01178   -0.00351    0.00405
 10 Cu    0.00770   -0.00810   -0.00190
 11 Cu   -0.00182   -0.00071    0.01133
 12 Cu   -0.00921   -0.00815   -0.00237
 13 Cu    0.00341   -0.00610   -0.00009
 14 Cu    0.00419   -0.01827    0.04796
 15 Cu    0.00638   -0.01790   -0.01289
 16 Cu    0.00288    0.00043    0.02566
 17 Cu    0.00526    0.01201    0.03447
 18 Cu    0.00006   -0.00143    0.05247
 19 Cu   -0.00224    0.01277    0.04230
 20 Cu    0.01174   -0.00715   -0.01833
 21 Cu    0.02636   -0.02235   -0.03066
 22 Cu   -0.00249   -0.01416   -0.02287
 23 Cu    0.00508   -0.00388    0.00617
 24 Cu    0.00486   -0.00566    0.00041
 25 Cu    0.00749   -0.00257   -0.00105
 26 Cu    0.00551   -0.00249    0.00199
 27 Cu    0.00120   -0.00008   -0.00693
 28 Cu    0.00785   -0.00312   -0.00407
 29 Cu    0.00901   -0.00758   -0.00095
 30 Cu   -0.00000    0.00151    0.05962
 31 Cu    0.00171   -0.00663    0.03863
 32 Cu    0.02500   -0.00788   -0.03419
 33 Cu   -0.00646   -0.01456   -0.06425
 34 Cu    0.00569   -0.00405   -0.00110
 35 Cu    0.00403   -0.00348   -0.00359
 36 Cu   -0.05311   -0.01890   -0.04818
 37 Cu    0.00780   -0.01149   -0.00678
 38 Cu   -0.00256   -0.00240    0.05802
 39 Cu   -0.00243    0.00818    0.05236
 40 Cu    0.01659    0.00142   -0.04488
 41 Cu    0.00836   -0.00088   -0.03809
 42 Cu    0.01717    0.00375   -0.02035
 43 Cu    0.00479    0.00275   -0.01219
 44 Cu    0.00400   -0.00969    0.00914
 45 Cu    0.00827   -0.01702    0.00005
 46 Cu    0.00406   -0.03408    0.02511
 47 Cu    0.00925   -0.01457   -0.00137
 48 H    -0.00416    0.00296   -0.00322
 49 H    -0.03493   -0.00653   -0.03997
 50 H     0.00853   -0.01327    0.03366
 51 H     0.01525   -0.00374   -0.02402
 52 H    -0.27433    0.29514   -0.18872
 53 H     0.00312   -0.00215    0.00052
 54 H    -0.00914    0.00170    0.02973
 55 H     0.01654    0.02046    0.02988
 56 H    -0.00080    0.03973   -0.02630
 57 H    -0.00013   -0.02011    0.00187
 58 H    -0.01209   -0.01270   -0.00455
 59 H    -0.00494   -0.00873    0.00059
 60 H    -0.00121   -0.01308    0.01039
 61 H    -0.00617   -0.00541    0.00391
 62 H    -0.00137   -0.01352    0.00452
 63 H    -0.01015   -0.02851   -0.00551
 64 H    -0.00941   -0.02301    0.00143
 65 O     0.03774   -0.02047    0.06632
 66 O     0.02815   -0.08954    0.04550
 67 O    -0.00364   -0.01059    0.00151
 68 O    -0.00134   -0.04247    0.01054
 69 O    -0.01340    0.01753    0.00605
 70 O     0.00803   -0.00115   -0.00501
 71 O     0.00050   -0.00844   -0.02110
 72 O     0.00077   -0.01837    0.00515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185890    1.471066   14.190120    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475278    3.691715   14.184559    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753718    1.473359   14.192432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034075    3.701173   14.213314    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376944    4.426522   16.281496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067326    2.185938   16.283768    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820631    4.408310   16.340252    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489653    2.172484   16.278582    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755286    5.918474   14.198305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037475    8.147984   14.191787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322426    5.919399   14.195403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604883    8.147594   14.189909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624540    6.660675   16.278461    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340390    8.887618   16.286550    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074679    6.665865   16.282440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325779    1.470880   14.185067    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636597    3.705610   14.213218    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.244139    4.421642   16.347876    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632509    2.199408   16.276319    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184332    5.919128   14.196384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466438    8.123817   14.209173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764059    8.867672   16.271193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.496956    6.622704   16.355585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.196949    8.866896   16.270773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291335    1.234727   20.049768    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052692    2.088433   19.108592    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862987    2.085073   20.982329    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928973    4.283113   20.008779    ( 0.0000,  0.0000,  0.0000)
  52 H      2.573159    4.868262   17.345948    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630055    3.583524   20.092284    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997838    4.669869   19.024965    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509447    1.295898   20.879089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248891    3.454136   20.334185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448805    5.916014   20.778668    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749633    6.680590   20.968927    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793857    8.722546   20.041018    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003723    8.885291   19.037229    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609682    7.830934   20.452218    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970561    8.482560   18.974017    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705099    5.656036   20.457358    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620376    7.255974   20.553519    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470401    2.115619   20.003982    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901576    4.238972   19.782213    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098375    8.699014   19.930004    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900222    2.145564   21.229546    ( 0.0000,  0.0000,  0.0000)
  69 O      0.058565    6.791870   21.070406    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815468    8.737488   19.994237    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104943    4.476243   19.987455    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169836    6.470487   20.830703    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:08  -4.25   +inf  -266.327644    3             
iter:   2  06:24:13  -5.24  -3.50  -266.326563    2             
iter:   3  06:25:18  -6.03  -3.58  -266.325658    2             
iter:   4  06:26:23  -5.35  -3.81  -266.325466    3             
iter:   5  06:27:28  -6.03  -3.98  -266.325224    2             
iter:   6  06:28:33  -6.34  -4.15  -266.325218    2             
iter:   7  06:29:38  -6.23  -4.29  -266.325241    2             
iter:   8  06:30:43  -7.40  -4.52  -266.325227    2             

Converged after 8 iterations.

Dipole moment: (25.351339, 28.706942, -1.135364) |e|*Ang

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

Kinetic:       -608.769453
Potential:     +456.628021
External:        +0.000000
XC:            -124.816623
Entropy (-ST):   -0.540300
Local:          +10.902979
--------------------------
Free energy:   -266.595377
Extrapolated:  -266.325227

Fermi level: -3.25828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53698    0.23549
  0   295     -3.42548    0.21046
  0   296     -3.37536    0.19082
  0   297     -3.27508    0.13547

  1   294     -3.66024    0.24559
  1   295     -3.55790    0.23810
  1   296     -3.48860    0.22729
  1   297     -3.38043    0.19308



Forces in eV/Ang:
  0 Cu    0.01303   -0.00262    0.03948
  1 Cu    0.00017   -0.01041    0.03939
  2 Cu   -0.01186   -0.00254    0.03747
  3 Cu   -0.00211    0.00004    0.04610
  4 Cu    0.05046   -0.01321   -0.06733
  5 Cu    0.01927   -0.04158    0.01429
  6 Cu    0.02147    0.03147    0.07461
  7 Cu    0.00529   -0.01007   -0.02198
  8 Cu    0.00453   -0.00650   -0.00192
  9 Cu    0.00878   -0.00363    0.00618
 10 Cu    0.00719   -0.01013   -0.00071
 11 Cu   -0.00035   -0.00143    0.01042
 12 Cu   -0.00801   -0.00821    0.00353
 13 Cu    0.00274   -0.00767    0.00520
 14 Cu   -0.00354   -0.01918    0.04863
 15 Cu    0.00380   -0.01688   -0.01048
 16 Cu    0.00307    0.00107    0.02546
 17 Cu    0.00532    0.01273    0.03496
 18 Cu   -0.00031   -0.00086    0.05262
 19 Cu   -0.00238    0.01376    0.04235
 20 Cu    0.01226   -0.00673   -0.01720
 21 Cu    0.02595   -0.02123   -0.02738
 22 Cu   -0.00213   -0.01318   -0.02211
 23 Cu    0.00512   -0.00223    0.00569
 24 Cu    0.00518   -0.00542    0.00172
 25 Cu    0.00880   -0.00195    0.00037
 26 Cu    0.00513   -0.00308    0.00252
 27 Cu   -0.00101   -0.00203   -0.00370
 28 Cu    0.00623   -0.00340    0.00078
 29 Cu    0.01117   -0.00728    0.00359
 30 Cu   -0.00039    0.00080    0.05993
 31 Cu    0.00188   -0.00731    0.03835
 32 Cu    0.02583   -0.00878   -0.03253
 33 Cu   -0.00611   -0.01486   -0.06282
 34 Cu    0.00501   -0.00472   -0.00009
 35 Cu    0.00185   -0.00273   -0.00393
 36 Cu   -0.06185   -0.02082   -0.05431
 37 Cu    0.00669   -0.01019    0.00466
 38 Cu   -0.00237   -0.00173    0.05797
 39 Cu   -0.00236    0.00891    0.05297
 40 Cu    0.01682    0.00180   -0.04434
 41 Cu    0.00834   -0.00137   -0.03587
 42 Cu    0.01791    0.00582   -0.01921
 43 Cu    0.00236    0.00311   -0.01101
 44 Cu    0.00418   -0.00846    0.00958
 45 Cu    0.00798   -0.01427    0.00258
 46 Cu    0.00077   -0.03563    0.02663
 47 Cu    0.00909   -0.01333    0.00370
 48 H     0.00848   -0.01491   -0.00215
 49 H     0.01209   -0.00275    0.05620
 50 H    -0.00522   -0.01294    0.03908
 51 H     0.02903   -0.00282   -0.02847
 52 H    -0.24762    0.29567   -0.17307
 53 H    -0.00160   -0.00566    0.00089
 54 H    -0.01244    0.00908   -0.00795
 55 H     0.00144   -0.01189    0.01803
 56 H     0.01260    0.00616   -0.00950
 57 H    -0.00212   -0.01301    0.00423
 58 H    -0.01239   -0.01145   -0.00451
 59 H     0.00946   -0.00851    0.00107
 60 H     0.00071   -0.01243   -0.00247
 61 H    -0.00511   -0.00328    0.00355
 62 H    -0.00103   -0.01048    0.00966
 63 H     0.00002   -0.01386    0.00188
 64 H    -0.00147   -0.03003    0.00470
 65 O    -0.03395   -0.00111   -0.05973
 66 O    -0.00453   -0.02822    0.01431
 67 O     0.00014   -0.01219   -0.00701
 68 O     0.03547   -0.00015    0.03002
 69 O    -0.00745    0.00554    0.00238
 70 O    -0.01302   -0.00680    0.00768
 71 O     0.00827   -0.00993    0.02629
 72 O    -0.02211   -0.02868   -0.01137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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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     1.186649    1.471437   14.190541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476137    3.691893   14.184561    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754268    1.473408   14.192880    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033920    3.701575   14.214299    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376388    4.426780   16.281606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067988    2.186402   16.284388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.820046    4.409343   16.343723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490660    2.173018   16.279284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755539    5.918428   14.199031    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037908    8.147977   14.191507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323027    5.919623   14.195384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605240    8.147807   14.189880    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624972    6.661026   16.278163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340923    8.887751   16.286400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074826    6.665984   16.282626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326093    1.471003   14.185181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636909    3.705599   14.213108    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.240492    4.420490   16.344398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632879    2.199262   16.276600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184718    5.919282   14.195830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466676    8.124203   14.208641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764869    8.867710   16.271124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.496302    6.623536   16.353931    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.197527    8.867553   16.270994    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292712    1.232210   20.050165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052095    2.086502   19.112581    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864033    2.081968   20.983732    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930882    4.281316   20.006081    ( 0.0000,  0.0000,  0.0000)
  52 H      2.558740    4.850762   17.343280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632748    3.582104   20.091800    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992870    4.671480   19.024968    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511021    1.293065   20.876593    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250104    3.452904   20.333419    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447196    5.913893   20.779893    ( 0.0000,  0.0000,  0.0000)
  58 H      6.746595    6.677499   20.967990    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793730    8.719857   20.040630    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004070    8.879358   19.036928    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607889    7.828308   20.452913    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970516    8.478572   18.974924    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704389    5.651261   20.456380    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618845    7.250725   20.554783    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471861    2.114234   20.003546    ( 0.0000,  0.0000,  0.0000)
  66 O      3.902653    4.235077   19.782903    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097996    8.695712   19.930173    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902193    2.142264   21.228687    ( 0.0000,  0.0000,  0.0000)
  69 O      0.055751    6.790690   21.070497    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814847    8.735314   19.994577    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105894    4.475516   19.987265    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168244    6.465259   20.830410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:22  -4.14   +inf  -266.328112    3             
iter:   2  06:36:26  -5.25  -3.45  -266.326451    3             
iter:   3  06:37:31  -5.77  -3.54  -266.325805    3             
iter:   4  06:38:36  -5.56  -3.65  -266.325320    3             
iter:   5  06:39:41  -5.67  -3.80  -266.325001    3             
iter:   6  06:40:46  -6.10  -3.95  -266.324976    3             
iter:   7  06:41:51  -5.95  -4.12  -266.325054    2             
iter:   8  06:42:56  -6.82  -4.25  -266.324972    2             
iter:   9  06:44:01  -6.45  -4.34  -266.324910    2             
iter:  10  06:45:06  -7.52  -4.53  -266.324917    2             

Converged after 10 iterations.

Dipole moment: (25.478204, 28.878347, -1.135232) |e|*Ang

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

Kinetic:       -608.336858
Potential:     +456.292133
External:        +0.000000
XC:            -124.920732
Entropy (-ST):   -0.540141
Local:          +10.910611
--------------------------
Free energy:   -266.594987
Extrapolated:  -266.324917

Fermi level: -3.25763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53615    0.23547
  0   295     -3.42486    0.21047
  0   296     -3.37481    0.19087
  0   297     -3.27471    0.13565

  1   294     -3.65808    0.24552
  1   295     -3.55779    0.23816
  1   296     -3.48808    0.22731
  1   297     -3.37962    0.19301



Forces in eV/Ang:
  0 Cu    0.01327   -0.00170    0.04073
  1 Cu    0.00002   -0.00967    0.04140
  2 Cu   -0.01190   -0.00153    0.03920
  3 Cu   -0.00201    0.00085    0.04786
  4 Cu    0.05148   -0.01294   -0.06545
  5 Cu    0.01952   -0.03856    0.01434
  6 Cu    0.02124    0.03276    0.07658
  7 Cu    0.00544   -0.00788   -0.02157
  8 Cu    0.00294   -0.00580   -0.00376
  9 Cu    0.01027   -0.00451    0.00265
 10 Cu    0.00721   -0.00775   -0.00216
 11 Cu   -0.00021   -0.00211    0.00817
 12 Cu   -0.01777   -0.00864    0.00394
 13 Cu    0.00213   -0.00735    0.00463
 14 Cu   -0.00761   -0.02125    0.04552
 15 Cu    0.00372   -0.01667   -0.00901
 16 Cu    0.00319    0.00054    0.02748
 17 Cu    0.00502    0.01162    0.03617
 18 Cu   -0.00034   -0.00166    0.05490
 19 Cu   -0.00217    0.01301    0.04364
 20 Cu    0.01295   -0.00726   -0.01757
 21 Cu    0.02558   -0.02321   -0.02418
 22 Cu   -0.00248   -0.01548   -0.02333
 23 Cu    0.00582   -0.00377    0.00688
 24 Cu    0.00497   -0.00525    0.00266
 25 Cu    0.00569   -0.00390   -0.00113
 26 Cu    0.00561   -0.00163    0.00259
 27 Cu   -0.00361    0.00053   -0.00014
 28 Cu    0.00563   -0.00339    0.00251
 29 Cu    0.00805   -0.00731    0.00461
 30 Cu   -0.00061    0.00146    0.06169
 31 Cu    0.00192   -0.00634    0.04027
 32 Cu    0.02654   -0.00612   -0.03102
 33 Cu   -0.00603   -0.01467   -0.06199
 34 Cu    0.00477   -0.00216   -0.00044
 35 Cu   -0.00383   -0.00529   -0.00980
 36 Cu   -0.06324   -0.02086   -0.05478
 37 Cu    0.00115   -0.01510   -0.00066
 38 Cu   -0.00244   -0.00249    0.05953
 39 Cu   -0.00232    0.00782    0.05422
 40 Cu    0.01637    0.00160   -0.04546
 41 Cu    0.00902   -0.00312   -0.03520
 42 Cu    0.01960    0.00429   -0.01927
 43 Cu    0.00266    0.00455   -0.01352
 44 Cu    0.00467   -0.00847    0.01069
 45 Cu    0.00594   -0.01449    0.00589
 46 Cu    0.00022   -0.03524    0.02703
 47 Cu    0.00896   -0.01407    0.00348
 48 H    -0.00819    0.01154   -0.00812
 49 H    -0.04294   -0.00749   -0.06735
 50 H     0.04925   -0.01741    0.02632
 51 H    -0.02395   -0.00855   -0.00978
 52 H    -0.21205    0.29814   -0.15305
 53 H    -0.00949   -0.01230    0.00324
 54 H    -0.00451    0.00077    0.03095
 55 H     0.00722   -0.00076    0.02511
 56 H     0.02968   -0.06288    0.03808
 57 H    -0.01271    0.01910    0.01437
 58 H    -0.00121   -0.00618   -0.00226
 59 H    -0.00691   -0.00701    0.00274
 60 H    -0.00265   -0.01288    0.00736
 61 H    -0.00467   -0.00188    0.00191
 62 H    -0.00509   -0.01413   -0.01682
 63 H    -0.00967   -0.02969   -0.00578
 64 H    -0.01003   -0.01519   -0.00057
 65 O     0.05405   -0.02331    0.08958
 66 O     0.02693    0.06361   -0.06815
 67 O     0.00235    0.00136    0.02132
 68 O    -0.03530   -0.00745    0.04725
 69 O    -0.00858   -0.03698   -0.01138
 70 O     0.01547   -0.00418   -0.00654
 71 O     0.00075    0.00646   -0.02111
 72 O     0.00672   -0.02286    0.00588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187517    1.471829   14.191014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477221    3.692069   14.184468    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754975    1.473422   14.193397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033786    3.702034   14.215354    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375101    4.427043   16.281972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068736    2.187007   16.285270    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.818805    4.410370   16.347982    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491860    2.173889   16.280323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755929    5.918412   14.199935    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038465    8.147904   14.191338    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323694    5.919821   14.195393    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605704    8.148097   14.189978    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625302    6.661566   16.278079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341524    8.887930   16.286418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074996    6.666150   16.283064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326483    1.471241   14.185375    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636895    3.705465   14.212609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235399    4.418953   16.339657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633048    2.198844   16.276981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185172    5.919634   14.195026    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467003    8.124738   14.208134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765818    8.867851   16.271296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.495381    6.624549   16.351970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198294    8.868342   16.271376    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293849    1.230212   20.050111    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049789    2.084229   19.112914    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867561    2.077998   20.984772    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930965    4.279498   20.003729    ( 0.0000,  0.0000,  0.0000)
  52 H      2.542587    4.830884   17.340131    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634788    3.580004   20.091375    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987519    4.673226   19.026543    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512936    1.290092   20.873537    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252507    3.448337   20.333068    ( 0.0000,  0.0000,  0.0000)
  57 H      0.444924    5.912743   20.781783    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743557    6.674195   20.966954    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793115    8.716670   20.040242    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004146    8.872399   19.036776    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605901    7.825581   20.453683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970252    8.473931   18.974932    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703146    5.645227   20.455224    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616830    7.244885   20.556027    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476213    2.111633   20.007513    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904280    4.234992   19.780122    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097766    8.692492   19.931382    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902306    2.138589   21.228350    ( 0.0000,  0.0000,  0.0000)
  69 O      0.052568    6.787680   21.070012    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814885    8.732756   19.994395    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106581    4.475153   19.986029    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167022    6.459072   20.830470    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:11  -3.86   +inf  -266.337425    3             
iter:   2  06:51:15  -4.41  -3.12  -266.332530    3             
iter:   3  06:52:20  -5.23  -3.21  -266.325105    2             
iter:   4  06:53:25  -4.88  -3.58  -266.324307    3             
iter:   5  06:54:30  -5.65  -3.76  -266.323792    3             
iter:   6  06:55:35  -5.78  -3.84  -266.323679    2             
iter:   7  06:56:40  -5.93  -4.09  -266.323552    2             
iter:   8  06:57:45  -6.67  -4.19  -266.323495    2             
iter:   9  06:58:51  -6.33  -4.26  -266.323506    2             
iter:  10  06:59:56  -7.53  -4.48  -266.323482    2             

Converged after 10 iterations.

Dipole moment: (25.660708, 29.058273, -1.132476) |e|*Ang

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

Kinetic:       -608.768777
Potential:     +456.614174
External:        +0.000000
XC:            -124.785266
Entropy (-ST):   -0.540078
Local:          +10.886426
--------------------------
Free energy:   -266.593521
Extrapolated:  -266.323482

Fermi level: -3.25672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53513    0.23545
  0   295     -3.42415    0.21054
  0   296     -3.37398    0.19090
  0   297     -3.27434    0.13599

  1   294     -3.65533    0.24544
  1   295     -3.55735    0.23821
  1   296     -3.48732    0.22734
  1   297     -3.37844    0.19289



Forces in eV/Ang:
  0 Cu    0.01330   -0.00132    0.03747
  1 Cu   -0.00020   -0.00970    0.03844
  2 Cu   -0.01164   -0.00116    0.03586
  3 Cu   -0.00180    0.00080    0.04479
  4 Cu    0.05307   -0.01328   -0.06687
  5 Cu    0.02028   -0.03672    0.01201
  6 Cu    0.01991    0.03346    0.07477
  7 Cu    0.00538   -0.00668   -0.02339
  8 Cu    0.00223   -0.00512   -0.00540
  9 Cu    0.00983   -0.00478   -0.00023
 10 Cu    0.00664   -0.00640   -0.00329
 11 Cu   -0.00235   -0.00251    0.00553
 12 Cu   -0.02376   -0.00541   -0.00661
 13 Cu   -0.00066   -0.00897   -0.00271
 14 Cu   -0.01594   -0.01848    0.03553
 15 Cu    0.00213   -0.01767   -0.01861
 16 Cu    0.00339    0.00053    0.02445
 17 Cu    0.00478    0.01113    0.03250
 18 Cu   -0.00047   -0.00185    0.05236
 19 Cu   -0.00208    0.01288    0.04004
 20 Cu    0.01335   -0.00719   -0.02038
 21 Cu    0.02487   -0.02424   -0.02359
 22 Cu   -0.00321   -0.01647   -0.02830
 23 Cu    0.00599   -0.00478    0.00853
 24 Cu    0.00435   -0.00428    0.00319
 25 Cu    0.00324   -0.00449   -0.00114
 26 Cu    0.00523   -0.00030    0.00119
 27 Cu   -0.00500    0.00127   -0.00893
 28 Cu    0.00373   -0.00708   -0.00391
 29 Cu    0.00334   -0.00716   -0.00395
 30 Cu   -0.00094    0.00150    0.05892
 31 Cu    0.00196   -0.00600    0.03735
 32 Cu    0.02728   -0.00448   -0.03261
 33 Cu   -0.00550   -0.01524   -0.06492
 34 Cu    0.00276   -0.00260   -0.00365
 35 Cu   -0.00778   -0.00631   -0.01420
 36 Cu   -0.05749   -0.01365   -0.06496
 37 Cu   -0.00280   -0.01831   -0.00596
 38 Cu   -0.00249   -0.00271    0.05605
 39 Cu   -0.00219    0.00750    0.05060
 40 Cu    0.01625    0.00252   -0.04985
 41 Cu    0.00985   -0.00448   -0.03652
 42 Cu    0.02217    0.00414   -0.02262
 43 Cu    0.00226    0.00479   -0.01364
 44 Cu    0.00595   -0.00842    0.01146
 45 Cu    0.00261   -0.01771   -0.00325
 46 Cu   -0.00083   -0.03748    0.01998
 47 Cu    0.01010   -0.01795   -0.00289
 48 H     0.03334   -0.05255    0.00122
 49 H     0.07213    0.00153    0.17281
 50 H    -0.06379   -0.00545    0.05452
 51 H     0.02582   -0.00936   -0.02246
 52 H    -0.17571    0.29777   -0.12924
 53 H     0.00892    0.01847    0.00150
 54 H    -0.00874    0.01224   -0.03513
 55 H    -0.00576   -0.01721    0.01890
 56 H    -0.02175    0.05529   -0.04584
 57 H     0.01437   -0.04286   -0.00430
 58 H    -0.00749   -0.01099   -0.00141
 59 H     0.01196   -0.00528    0.00527
 60 H     0.00324   -0.00946   -0.02035
 61 H    -0.00039   -0.00005    0.00241
 62 H     0.00356    0.00178    0.04467
 63 H    -0.01026   -0.02971   -0.00503
 64 H    -0.00016   -0.02813    0.00518
 65 O    -0.14059    0.04726   -0.19627
 66 O     0.01951   -0.09751    0.06342
 67 O    -0.00521   -0.02697   -0.04849
 68 O     0.09959    0.02316    0.00792
 69 O    -0.03164    0.04819    0.01639
 70 O    -0.01051   -0.01106    0.02644
 71 O    -0.00567   -0.05181    0.06229
 72 O    -0.00609   -0.00288    0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188485    1.472281   14.191458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478555    3.692228   14.184157    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755838    1.473471   14.193921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033580    3.702535   14.216378    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372778    4.427493   16.282042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069482    2.187667   16.286043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816518    4.411520   16.352786    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493237    2.175090   16.281263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756495    5.918357   14.201157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039141    8.147825   14.191312    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324338    5.919954   14.195421    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606285    8.148535   14.190146    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625484    6.662351   16.277741    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342137    8.887970   16.286270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074998    6.666390   16.283280    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326878    1.471581   14.185477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636374    3.705154   14.211483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.229122    4.417394   16.333105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632848    2.197976   16.277190    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185688    5.920203   14.193949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467513    8.125428   14.207711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766773    8.867930   16.271235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.494173    6.625605   16.349368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199365    8.869067   16.271583    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296974    1.225325   20.050061    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051874    2.082066   19.122215    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867651    2.073717   20.986888    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931799    4.277622   20.001020    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525285    4.808878   17.336697    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637097    3.578851   20.090940    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981578    4.675732   19.026252    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514523    1.286091   20.869523    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253394    3.446545   20.328675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443384    5.909311   20.783391    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740167    6.670414   20.965865    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792994    8.713018   20.039988    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004219    8.864535   19.035255    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603915    7.822834   20.454560    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970210    8.469431   18.977276    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701312    5.637836   20.453898    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614842    7.237717   20.557540    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473181    2.111512   20.000800    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906127    4.230275   19.780666    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097291    8.687826   19.929931    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907695    2.136103   21.226473    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047747    6.787302   21.070405    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814230    8.729432   19.995419    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106637    4.472052   19.988204    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165501    6.452917   20.830636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:30  -3.58   +inf  -266.355697    3             
iter:   2  07:05:35  -3.98  -2.90  -266.341704    3             
iter:   3  07:06:40  -4.80  -3.01  -266.322027    3             
iter:   4  07:07:45  -4.60  -3.39  -266.319202    3             
iter:   5  07:08:50  -5.18  -3.56  -266.317944    2             
iter:   6  07:09:55  -5.30  -3.60  -266.317449    2             
iter:   7  07:11:00  -5.46  -3.88  -266.317607    2             
iter:   8  07:12:05  -6.19  -4.03  -266.317417    2             
iter:   9  07:13:10  -6.24  -4.05  -266.317187    2             
iter:  10  07:14:15  -7.01  -4.27  -266.317168    2             
iter:  11  07:15:20  -6.59  -4.38  -266.317149    2             
iter:  12  07:16:25  -7.04  -4.41  -266.317150    2             
iter:  13  07:17:30  -7.32  -4.68  -266.317153    2             
iter:  14  07:18:35  -8.25  -4.88  -266.317154    2             

Converged after 14 iterations.

Dipole moment: (25.926887, 29.277139, -1.131901) |e|*Ang

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

Kinetic:       -608.181314
Potential:     +456.200354
External:        +0.000000
XC:            -124.969857
Entropy (-ST):   -0.539863
Local:          +10.903596
--------------------------
Free energy:   -266.587085
Extrapolated:  -266.317154

Fermi level: -3.25534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53372    0.23545
  0   295     -3.42266    0.21050
  0   296     -3.37275    0.19097
  0   297     -3.27315    0.13611

  1   294     -3.65230    0.24537
  1   295     -3.55668    0.23829
  1   296     -3.48611    0.22738
  1   297     -3.37685    0.19280



Forces in eV/Ang:
  0 Cu    0.01358   -0.00091    0.03942
  1 Cu   -0.00057   -0.00982    0.03989
  2 Cu   -0.01142   -0.00074    0.03736
  3 Cu   -0.00130    0.00073    0.04657
  4 Cu    0.05434   -0.01392   -0.06502
  5 Cu    0.02137   -0.03541    0.01359
  6 Cu    0.01843    0.03395    0.07562
  7 Cu    0.00517   -0.00648   -0.02140
  8 Cu    0.00174   -0.00410   -0.00555
  9 Cu    0.00466   -0.00273   -0.00048
 10 Cu    0.00552   -0.00703   -0.00478
 11 Cu   -0.00341   -0.00193    0.00569
 12 Cu   -0.02754   -0.00534   -0.00267
 13 Cu   -0.00261   -0.00842    0.00239
 14 Cu   -0.01960   -0.02893    0.02577
 15 Cu   -0.00344   -0.01294   -0.01164
 16 Cu    0.00327    0.00046    0.02615
 17 Cu    0.00445    0.01096    0.03411
 18 Cu   -0.00053   -0.00209    0.05437
 19 Cu   -0.00212    0.01295    0.04141
 20 Cu    0.01402   -0.00695   -0.01884
 21 Cu    0.02400   -0.02478   -0.01907
 22 Cu   -0.00308   -0.01675   -0.02880
 23 Cu    0.00474   -0.00362    0.00805
 24 Cu    0.00293   -0.00412    0.00338
 25 Cu    0.00339   -0.00438    0.00003
 26 Cu    0.00579   -0.00110    0.00044
 27 Cu   -0.00915   -0.00030   -0.00459
 28 Cu    0.00201   -0.00743    0.00233
 29 Cu    0.00462   -0.00555   -0.00135
 30 Cu   -0.00149    0.00161    0.06076
 31 Cu    0.00188   -0.00595    0.03889
 32 Cu    0.02808   -0.00340   -0.03015
 33 Cu   -0.00440   -0.01540   -0.06371
 34 Cu    0.00165   -0.00374   -0.00373
 35 Cu   -0.00932   -0.00487   -0.01471
 36 Cu   -0.05608   -0.01671   -0.05607
 37 Cu   -0.00446   -0.01712   -0.00746
 38 Cu   -0.00233   -0.00283    0.05769
 39 Cu   -0.00186    0.00739    0.05215
 40 Cu    0.01666    0.00332   -0.04912
 41 Cu    0.01033   -0.00544   -0.03275
 42 Cu    0.02433    0.00448   -0.02077
 43 Cu    0.00048    0.00350   -0.01334
 44 Cu    0.00726   -0.00972    0.01129
 45 Cu    0.00164   -0.01782    0.00261
 46 Cu   -0.00649   -0.03041    0.01264
 47 Cu    0.00885   -0.01737   -0.00097
 48 H    -0.09831    0.14328   -0.02900
 49 H    -0.24711   -0.02397   -0.49943
 50 H     0.16699   -0.01499   -0.00819
 51 H     0.04497   -0.02107   -0.01644
 52 H    -0.13804    0.29965   -0.10324
 53 H    -0.05301   -0.07110    0.01101
 54 H     0.02034   -0.03230    0.14133
 55 H     0.05312    0.10133    0.07616
 56 H     0.02478   -0.06625    0.05275
 57 H    -0.03650    0.07529    0.03484
 58 H    -0.03949   -0.00417   -0.00339
 59 H    -0.00195   -0.00251    0.00837
 60 H    -0.01194   -0.01469    0.06170
 61 H    -0.00906   -0.00202   -0.00108
 62 H    -0.02019   -0.02938   -0.11483
 63 H     0.01841    0.01800    0.01701
 64 H    -0.01349    0.00576   -0.00375
 65 O     0.35871   -0.15744    0.55110
 66 O    -0.05616    0.07377   -0.05986
 67 O     0.01159    0.04069    0.12558
 68 O    -0.22280   -0.09278    0.03183
 69 O     0.06865   -0.09009   -0.02789
 70 O     0.02959    0.00330   -0.06525
 71 O     0.02450    0.10164   -0.13892
 72 O    -0.01987   -0.08164   -0.01255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188505    1.472307   14.191451    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478554    3.692250   14.184117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755860    1.473471   14.193905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033558    3.702551   14.216380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372537    4.427535   16.282024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069472    2.187684   16.286077    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816281    4.411426   16.352838    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493222    2.175219   16.281336    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756521    5.918358   14.201226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039153    8.147828   14.191341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324342    5.919941   14.195436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606319    8.148557   14.190153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625414    6.662384   16.277736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342128    8.887940   16.286305    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074989    6.666426   16.283256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326873    1.471591   14.185456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636263    3.705135   14.211353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228895    4.417356   16.332844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632763    2.197899   16.277137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185682    5.920231   14.193897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467569    8.125444   14.207728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766768    8.867918   16.271252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.494062    6.625685   16.349170    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199422    8.869061   16.271566    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295904    1.226932   20.049719    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049202    2.081800   19.116498    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869526    2.073545   20.986396    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932184    4.277478   20.000999    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525245    4.808535   17.336717    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636449    3.578043   20.091050    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981799    4.675383   19.027860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515112    1.287212   20.869967    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253591    3.445760   20.328953    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442963    5.910166   20.783772    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739733    6.670396   20.965834    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792942    8.712952   20.040051    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004039    8.864290   19.035892    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603817    7.822809   20.454541    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969985    8.469110   18.975963    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701515    5.638092   20.454106    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614705    7.237825   20.557491    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477260    2.109723   20.006986    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905323    4.231225   19.779967    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097428    8.688287   19.931336    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905165    2.135047   21.226422    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048535    6.786303   21.070091    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814540    8.729441   19.994626    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106845    4.473215   19.986647    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165280    6.452043   20.830507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:56  -4.27   +inf  -266.331285    3             
iter:   2  07:22:01  -4.67  -3.22  -266.328276    3             
iter:   3  07:23:06  -5.43  -3.32  -266.324213    3             
iter:   4  07:24:11  -5.14  -3.69  -266.322958    3             
iter:   5  07:25:16  -5.55  -3.78  -266.322709    3             
iter:   6  07:26:20  -5.93  -3.93  -266.322554    2             
iter:   7  07:27:25  -5.96  -4.19  -266.322420    2             
iter:   8  07:28:31  -7.04  -4.24  -266.322392    2             
iter:   9  07:29:36  -6.47  -4.35  -266.322427    2             
iter:  10  07:30:41  -7.51  -4.60  -266.322397    2             

Converged after 10 iterations.

Dipole moment: (25.909027, 29.285985, -1.132449) |e|*Ang

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

Kinetic:       -608.537966
Potential:     +456.453853
External:        +0.000000
XC:            -124.857042
Entropy (-ST):   -0.539903
Local:          +10.888710
--------------------------
Free energy:   -266.592349
Extrapolated:  -266.322397

Fermi level: -3.25629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53471    0.23545
  0   295     -3.42364    0.21051
  0   296     -3.37361    0.19093
  0   297     -3.27427    0.13620

  1   294     -3.65310    0.24536
  1   295     -3.55761    0.23829
  1   296     -3.48704    0.22737
  1   297     -3.37782    0.19281



Forces in eV/Ang:
  0 Cu    0.01350   -0.00110    0.03846
  1 Cu   -0.00060   -0.00978    0.03899
  2 Cu   -0.01138   -0.00091    0.03651
  3 Cu   -0.00139    0.00075    0.04572
  4 Cu    0.05433   -0.01386   -0.06619
  5 Cu    0.02106   -0.03544    0.01243
  6 Cu    0.01859    0.03400    0.07454
  7 Cu    0.00538   -0.00657   -0.02254
  8 Cu    0.00089   -0.00352   -0.00467
  9 Cu    0.00386   -0.00397   -0.00112
 10 Cu    0.00533   -0.00614   -0.00363
 11 Cu   -0.00318   -0.00312    0.00551
 12 Cu   -0.02680   -0.00501   -0.00497
 13 Cu   -0.00324   -0.00914    0.00008
 14 Cu   -0.01944   -0.02766    0.02471
 15 Cu   -0.00301   -0.01411   -0.01503
 16 Cu    0.00341    0.00065    0.02528
 17 Cu    0.00453    0.01084    0.03336
 18 Cu   -0.00061   -0.00194    0.05349
 19 Cu   -0.00213    0.01288    0.04065
 20 Cu    0.01425   -0.00706   -0.01989
 21 Cu    0.02422   -0.02463   -0.02046
 22 Cu   -0.00315   -0.01660   -0.03037
 23 Cu    0.00474   -0.00432    0.00724
 24 Cu    0.00414   -0.00297    0.00267
 25 Cu    0.00406   -0.00464   -0.00065
 26 Cu    0.00534    0.00008    0.00004
 27 Cu   -0.00833   -0.00125   -0.00667
 28 Cu    0.00179   -0.00720   -0.00017
 29 Cu    0.00251   -0.00711   -0.00235
 30 Cu   -0.00146    0.00141    0.06001
 31 Cu    0.00198   -0.00581    0.03811
 32 Cu    0.02821   -0.00338   -0.03113
 33 Cu   -0.00462   -0.01545   -0.06496
 34 Cu    0.00221   -0.00354   -0.00344
 35 Cu   -0.00894   -0.00586   -0.01335
 36 Cu   -0.05103   -0.01452   -0.05575
 37 Cu   -0.00485   -0.01665   -0.00518
 38 Cu   -0.00237   -0.00265    0.05683
 39 Cu   -0.00194    0.00728    0.05134
 40 Cu    0.01643    0.00343   -0.05074
 41 Cu    0.01044   -0.00554   -0.03453
 42 Cu    0.02424    0.00458   -0.02246
 43 Cu   -0.00044    0.00278   -0.01350
 44 Cu    0.00614   -0.00867    0.01042
 45 Cu    0.00098   -0.01730   -0.00065
 46 Cu   -0.00581   -0.03135    0.01352
 47 Cu    0.00934   -0.01717   -0.00063
 48 H     0.00099   -0.00762   -0.00517
 49 H     0.01925   -0.00225    0.05291
 50 H    -0.00267   -0.00509    0.03502
 51 H     0.00296   -0.01669   -0.00861
 52 H    -0.13911    0.29943   -0.10390
 53 H    -0.00906    0.00055    0.00388
 54 H     0.00299   -0.00205    0.00234
 55 H     0.00061   -0.00634    0.03119
 56 H    -0.00053   -0.01210    0.01292
 57 H    -0.00289    0.00346    0.00960
 58 H    -0.00599   -0.00554    0.00021
 59 H     0.00915   -0.00286    0.00705
 60 H    -0.00028   -0.00592   -0.00068
 61 H    -0.00258   -0.00067   -0.00009
 62 H    -0.00270   -0.00168    0.00627
 63 H    -0.00238   -0.01554    0.00020
 64 H     0.00011   -0.01490    0.00243
 65 O    -0.04655   -0.00214   -0.06413
 66 O     0.01285   -0.00000   -0.02658
 67 O     0.00188   -0.01069   -0.00940
 68 O     0.01956    0.01567    0.03052
 69 O    -0.00742   -0.00990   -0.00032
 70 O     0.00376   -0.02033    0.00158
 71 O    -0.00347   -0.01088    0.01695
 72 O    -0.00848   -0.01476    0.00252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188508    1.472315   14.191452    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478552    3.692252   14.184105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755865    1.473474   14.193905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033553    3.702551   14.216380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372479    4.427546   16.282013    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069467    2.187686   16.286078    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816222    4.411406   16.352849    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493220    2.175248   16.281345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756528    5.918356   14.201241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039160    8.147832   14.191347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324346    5.919938   14.195438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606326    8.148565   14.190153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625399    6.662390   16.277728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342125    8.887934   16.286306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074982    6.666430   16.283247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326874    1.471594   14.185452    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636236    3.705128   14.211324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228851    4.417353   16.332779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632741    2.197881   16.277130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185678    5.920237   14.193883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467579    8.125451   14.207730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766766    8.867916   16.271247    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.494036    6.625702   16.349123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199438    8.869061   16.271563    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295917    1.226908   20.049700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049286    2.081795   19.116628    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869516    2.073530   20.986396    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932161    4.277455   20.001016    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525230    4.808450   17.336717    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636412    3.578044   20.091057    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981805    4.675382   19.027868    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515111    1.287189   20.869952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253568    3.445716   20.328910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442953    5.910177   20.783796    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739719    6.670388   20.965837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792960    8.712934   20.040064    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004026    8.864254   19.035874    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603810    7.822806   20.454539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969979    8.469108   18.975976    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701507    5.638061   20.454110    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614708    7.237794   20.557496    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477136    2.109714   20.006797    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905318    4.231255   19.779886    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097435    8.688258   19.931306    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905216    2.135088   21.226404    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048517    6.786278   21.070090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814545    8.729376   19.994617    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106818    4.473188   19.986698    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165258    6.452013   20.830517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:14  -5.80   +inf  -266.323354    2             
iter:   2  07:35:18  -5.60  -3.79  -266.322943    2             
iter:   3  07:36:23  -6.50  -3.90  -266.322459    2             
iter:   4  07:37:28  -7.16  -4.81  -266.322427    2             
iter:   5  07:38:33  -7.53  -5.00  -266.322422    2             

Converged after 5 iterations.

Dipole moment: (25.911828, 29.289926, -1.133056) |e|*Ang

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

Kinetic:       -608.484750
Potential:     +456.396144
External:        +0.000000
XC:            -124.868374
Entropy (-ST):   -0.539891
Local:          +10.904503
--------------------------
Free energy:   -266.592368
Extrapolated:  -266.322422

Fermi level: -3.25652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53487    0.23544
  0   295     -3.42385    0.21050
  0   296     -3.37384    0.19093
  0   297     -3.27449    0.13620

  1   294     -3.65333    0.24536
  1   295     -3.55784    0.23829
  1   296     -3.48725    0.22737
  1   297     -3.37805    0.19281



Forces in eV/Ang:
  0 Cu    0.01351   -0.00115    0.03949
  1 Cu   -0.00051   -0.00971    0.03980
  2 Cu   -0.01148   -0.00093    0.03748
  3 Cu   -0.00147    0.00081    0.04659
  4 Cu    0.05414   -0.01372   -0.06588
  5 Cu    0.02112   -0.03555    0.01279
  6 Cu    0.01853    0.03415    0.07479
  7 Cu    0.00524   -0.00675   -0.02232
  8 Cu    0.00069   -0.00352   -0.00477
  9 Cu    0.00366   -0.00377   -0.00242
 10 Cu    0.00524   -0.00619   -0.00490
 11 Cu   -0.00290   -0.00294    0.00519
 12 Cu   -0.02603   -0.00788   -0.00491
 13 Cu   -0.00108   -0.00936   -0.00024
 14 Cu   -0.01722   -0.03020    0.02526
 15 Cu   -0.00437   -0.01485   -0.01280
 16 Cu    0.00342    0.00059    0.02621
 17 Cu    0.00454    0.01089    0.03435
 18 Cu   -0.00063   -0.00190    0.05448
 19 Cu   -0.00210    0.01286    0.04164
 20 Cu    0.01423   -0.00727   -0.01948
 21 Cu    0.02418   -0.02451   -0.01992
 22 Cu   -0.00306   -0.01645   -0.02991
 23 Cu    0.00474   -0.00422    0.00520
 24 Cu    0.00406   -0.00325    0.00108
 25 Cu    0.00413   -0.00465   -0.00211
 26 Cu    0.00545   -0.00005   -0.00047
 27 Cu   -0.00922   -0.00072   -0.00595
 28 Cu    0.00297   -0.00430   -0.00046
 29 Cu    0.00408   -0.00679   -0.00098
 30 Cu   -0.00137    0.00136    0.06099
 31 Cu    0.00198   -0.00577    0.03895
 32 Cu    0.02830   -0.00352   -0.03080
 33 Cu   -0.00444   -0.01525   -0.06465
 34 Cu    0.00243   -0.00341   -0.00251
 35 Cu   -0.00894   -0.00565   -0.01312
 36 Cu   -0.05279   -0.01701   -0.05271
 37 Cu   -0.00557   -0.01721   -0.01134
 38 Cu   -0.00237   -0.00263    0.05777
 39 Cu   -0.00198    0.00723    0.05236
 40 Cu    0.01652    0.00325   -0.05020
 41 Cu    0.01037   -0.00565   -0.03391
 42 Cu    0.02423    0.00465   -0.02191
 43 Cu   -0.00052    0.00287   -0.01532
 44 Cu    0.00601   -0.00911    0.00896
 45 Cu    0.00210   -0.01484    0.00247
 46 Cu   -0.00643   -0.03105    0.01303
 47 Cu    0.00693   -0.01431   -0.00277
 48 H    -0.00019   -0.00332   -0.00428
 49 H     0.01348   -0.00093    0.04189
 50 H    -0.00058   -0.00525    0.03587
 51 H     0.00345   -0.01548   -0.00990
 52 H    -0.13985    0.29897   -0.10368
 53 H    -0.00927   -0.00239    0.00469
 54 H     0.00357   -0.00131    0.00255
 55 H     0.00052   -0.00458    0.03240
 56 H    -0.00163   -0.01056    0.01127
 57 H    -0.00229    0.00172    0.00856
 58 H    -0.00550   -0.00675    0.00034
 59 H     0.00722   -0.00331    0.00686
 60 H    -0.00060   -0.00624   -0.00127
 61 H    -0.00015    0.00074   -0.00120
 62 H    -0.00219   -0.00266    0.00412
 63 H    -0.00307   -0.01505   -0.00048
 64 H    -0.00034   -0.01510    0.00188
 65 O    -0.04093   -0.00178   -0.05684
 66 O     0.01099    0.00003   -0.02694
 67 O     0.00165   -0.00677   -0.00493
 68 O     0.01476    0.01236    0.03380
 69 O    -0.00760   -0.01151   -0.00117
 70 O     0.00317   -0.01861    0.00073
 71 O    -0.00259   -0.00729    0.01482
 72 O    -0.00954   -0.01513    0.00131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188512    1.472331   14.191453    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478547    3.692256   14.184078    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755875    1.473479   14.193900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033544    3.702552   14.216379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372366    4.427560   16.281991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069466    2.187689   16.286081    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816112    4.411358   16.352872    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493211    2.175305   16.281370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756541    5.918353   14.201265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039173    8.147840   14.191352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324352    5.919930   14.195436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606342    8.148582   14.190153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625366    6.662403   16.277716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342124    8.887929   16.286308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074971    6.666440   16.283234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326876    1.471600   14.185446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636182    3.705114   14.211267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228759    4.417338   16.332657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632695    2.197843   16.277097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185670    5.920247   14.193850    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467600    8.125464   14.207729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766763    8.867921   16.271246    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493983    6.625736   16.349029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199462    8.869068   16.271549    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295939    1.226873   20.049667    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049437    2.081789   19.116853    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869503    2.073499   20.986397    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932117    4.277411   20.001044    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525197    4.808277   17.336718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636336    3.578036   20.091074    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981820    4.675381   19.027886    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515108    1.287148   20.869925    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253521    3.445634   20.328820    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442934    5.910195   20.783842    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739693    6.670367   20.965843    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792991    8.712898   20.040088    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004001    8.864179   19.035837    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603805    7.822806   20.454532    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969967    8.469100   18.975997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701490    5.638002   20.454117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614714    7.237731   20.557505    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476906    2.109697   20.006440    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905301    4.231314   19.779722    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097449    8.688210   19.931260    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905302    2.135162   21.226378    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048481    6.786225   21.070086    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814551    8.729252   19.994598    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106768    4.473144   19.986796    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165209    6.451950   20.830534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:11  -5.95   +inf  -266.323089    2             
iter:   2  07:42:16  -5.72  -3.85  -266.322816    2             
iter:   3  07:43:21  -6.66  -3.95  -266.322455    2             
iter:   4  07:44:26  -7.00  -4.90  -266.322439    2             
iter:   5  07:45:30  -8.07  -5.09  -266.322434    2             

Converged after 5 iterations.

Dipole moment: (25.915699, 29.293675, -1.132665) |e|*Ang

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

Kinetic:       -608.472156
Potential:     +456.388162
External:        +0.000000
XC:            -124.873986
Entropy (-ST):   -0.539887
Local:          +10.905490
--------------------------
Free energy:   -266.592378
Extrapolated:  -266.322434

Fermi level: -3.25622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53458    0.23544
  0   295     -3.42354    0.21050
  0   296     -3.37356    0.19094
  0   297     -3.27420    0.13620

  1   294     -3.65302    0.24536
  1   295     -3.55756    0.23829
  1   296     -3.48694    0.22737
  1   297     -3.37776    0.19281



Forces in eV/Ang:
  0 Cu    0.01350   -0.00105    0.03956
  1 Cu   -0.00059   -0.00967    0.03982
  2 Cu   -0.01140   -0.00085    0.03748
  3 Cu   -0.00141    0.00085    0.04657
  4 Cu    0.05423   -0.01374   -0.06607
  5 Cu    0.02118   -0.03549    0.01268
  6 Cu    0.01839    0.03410    0.07464
  7 Cu    0.00522   -0.00668   -0.02235
  8 Cu    0.00096   -0.00351   -0.00512
  9 Cu    0.00375   -0.00380   -0.00191
 10 Cu    0.00512   -0.00617   -0.00451
 11 Cu   -0.00325   -0.00300    0.00495
 12 Cu   -0.02564   -0.00694   -0.00465
 13 Cu   -0.00206   -0.00928   -0.00014
 14 Cu   -0.01713   -0.02891    0.02467
 15 Cu   -0.00395   -0.01496   -0.01366
 16 Cu    0.00335    0.00056    0.02623
 17 Cu    0.00454    0.01080    0.03432
 18 Cu   -0.00062   -0.00197    0.05450
 19 Cu   -0.00217    0.01279    0.04174
 20 Cu    0.01413   -0.00722   -0.01955
 21 Cu    0.02409   -0.02457   -0.02007
 22 Cu   -0.00313   -0.01651   -0.03021
 23 Cu    0.00464   -0.00428    0.00579
 24 Cu    0.00394   -0.00324    0.00149
 25 Cu    0.00399   -0.00451   -0.00173
 26 Cu    0.00528   -0.00015   -0.00062
 27 Cu   -0.00868   -0.00103   -0.00607
 28 Cu    0.00253   -0.00537   -0.00029
 29 Cu    0.00316   -0.00715   -0.00126
 30 Cu   -0.00144    0.00145    0.06100
 31 Cu    0.00199   -0.00574    0.03894
 32 Cu    0.02826   -0.00342   -0.03083
 33 Cu   -0.00443   -0.01532   -0.06485
 34 Cu    0.00211   -0.00360   -0.00339
 35 Cu   -0.00859   -0.00548   -0.01307
 36 Cu   -0.05124   -0.01583   -0.05261
 37 Cu   -0.00499   -0.01661   -0.00969
 38 Cu   -0.00232   -0.00271    0.05775
 39 Cu   -0.00191    0.00718    0.05243
 40 Cu    0.01659    0.00333   -0.05041
 41 Cu    0.01044   -0.00567   -0.03402
 42 Cu    0.02441    0.00464   -0.02218
 43 Cu   -0.00035    0.00272   -0.01448
 44 Cu    0.00608   -0.00902    0.00924
 45 Cu    0.00159   -0.01575    0.00138
 46 Cu   -0.00591   -0.03129    0.01339
 47 Cu    0.00769   -0.01534   -0.00213
 48 H    -0.00359    0.00075   -0.00581
 49 H     0.00009   -0.00193    0.01425
 50 H     0.00319   -0.00497    0.03445
 51 H     0.00567   -0.01519   -0.01086
 52 H    -0.14047    0.29877   -0.10397
 53 H    -0.01007   -0.00264    0.00460
 54 H     0.00395   -0.00229    0.00613
 55 H     0.00282   -0.00006    0.03401
 56 H    -0.00198   -0.00730    0.00850
 57 H    -0.00175   -0.00054    0.00808
 58 H    -0.00587   -0.00714    0.00030
 59 H     0.00696   -0.00365    0.00677
 60 H    -0.00071   -0.00667   -0.00059
 61 H    -0.00031    0.00058   -0.00141
 62 H    -0.00274   -0.00347    0.00092
 63 H    -0.00331   -0.01545   -0.00072
 64 H    -0.00104   -0.01455    0.00152
 65 O    -0.02852   -0.00439   -0.03388
 66 O     0.01112   -0.00565   -0.02324
 67 O     0.00073   -0.00582   -0.00224
 68 O     0.01106    0.01005    0.03136
 69 O    -0.00850   -0.00832    0.00009
 70 O     0.00361   -0.01844    0.00104
 71 O    -0.00323   -0.00797    0.01233
 72 O    -0.00845   -0.01531    0.00259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188520    1.472355   14.191454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478540    3.692263   14.184036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755889    1.473487   14.193891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033530    3.702555   14.216377    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372197    4.427580   16.281958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069463    2.187694   16.286084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815949    4.411287   16.352907    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493197    2.175389   16.281409    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756561    5.918348   14.201300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039192    8.147851   14.191359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324362    5.919919   14.195433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606364    8.148607   14.190150    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625317    6.662423   16.277698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342122    8.887923   16.286311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074953    6.666455   16.283215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326878    1.471609   14.185435    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.636103    3.705093   14.211182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228621    4.417317   16.332479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632626    2.197788   16.277042    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185658    5.920263   14.193800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467632    8.125483   14.207727    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766760    8.867928   16.271246    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493903    6.625788   16.348886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199498    8.869081   16.271528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295959    1.226841   20.049613    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049610    2.081778   19.117081    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869500    2.073454   20.986396    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932059    4.277348   20.001082    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525142    4.808013   17.336715    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636218    3.578019   20.091101    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981844    4.675378   19.027925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515112    1.287104   20.869893    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253445    3.445523   20.328673    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442908    5.910211   20.783908    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739652    6.670333   20.965851    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793035    8.712841   20.040123    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003962    8.864064   19.035781    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603801    7.822807   20.454518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969948    8.469085   18.976014    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701461    5.637911   20.454125    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614720    7.237637   20.557516    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476609    2.109663   20.005991    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905274    4.231383   19.779488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097465    8.688148   19.931206    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905412    2.135261   21.226334    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048424    6.786153   21.070082    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814562    8.729068   19.994568    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106690    4.473082   19.986931    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165137    6.451854   20.830562    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:08  -5.82   +inf  -266.323215    2             
iter:   2  07:49:13  -5.63  -3.81  -266.322879    2             
iter:   3  07:50:18  -6.57  -3.91  -266.322437    2             
iter:   4  07:51:23  -6.76  -4.82  -266.322415    2             
iter:   5  07:52:28  -8.04  -5.00  -266.322409    2             

Converged after 5 iterations.

Dipole moment: (25.922613, 29.299896, -1.132362) |e|*Ang

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

Kinetic:       -608.447908
Potential:     +456.370687
External:        +0.000000
XC:            -124.881059
Entropy (-ST):   -0.539883
Local:          +10.905813
--------------------------
Free energy:   -266.592350
Extrapolated:  -266.322409

Fermi level: -3.25601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53437    0.23545
  0   295     -3.42331    0.21049
  0   296     -3.37335    0.19094
  0   297     -3.27399    0.13620

  1   294     -3.65279    0.24536
  1   295     -3.55737    0.23830
  1   296     -3.48672    0.22737
  1   297     -3.37755    0.19281



Forces in eV/Ang:
  0 Cu    0.01349   -0.00100    0.03955
  1 Cu   -0.00056   -0.00966    0.03973
  2 Cu   -0.01147   -0.00080    0.03742
  3 Cu   -0.00146    0.00085    0.04652
  4 Cu    0.05417   -0.01376   -0.06621
  5 Cu    0.02115   -0.03546    0.01261
  6 Cu    0.01833    0.03408    0.07433
  7 Cu    0.00517   -0.00671   -0.02248
  8 Cu    0.00100   -0.00358   -0.00510
  9 Cu    0.00360   -0.00367   -0.00204
 10 Cu    0.00486   -0.00618   -0.00465
 11 Cu   -0.00336   -0.00291    0.00494
 12 Cu   -0.02483   -0.00723   -0.00476
 13 Cu   -0.00209   -0.00931   -0.00040
 14 Cu   -0.01599   -0.02877    0.02423
 15 Cu   -0.00418   -0.01539   -0.01365
 16 Cu    0.00340    0.00051    0.02614
 17 Cu    0.00454    0.01082    0.03426
 18 Cu   -0.00063   -0.00202    0.05443
 19 Cu   -0.00212    0.01279    0.04170
 20 Cu    0.01419   -0.00723   -0.01959
 21 Cu    0.02406   -0.02457   -0.02000
 22 Cu   -0.00311   -0.01647   -0.03041
 23 Cu    0.00442   -0.00423    0.00528
 24 Cu    0.00382   -0.00345    0.00111
 25 Cu    0.00398   -0.00435   -0.00198
 26 Cu    0.00531   -0.00033   -0.00064
 27 Cu   -0.00859   -0.00122   -0.00605
 28 Cu    0.00258   -0.00524   -0.00055
 29 Cu    0.00305   -0.00734   -0.00105
 30 Cu   -0.00138    0.00149    0.06096
 31 Cu    0.00200   -0.00575    0.03885
 32 Cu    0.02833   -0.00339   -0.03104
 33 Cu   -0.00437   -0.01534   -0.06511
 34 Cu    0.00212   -0.00368   -0.00325
 35 Cu   -0.00820   -0.00525   -0.01253
 36 Cu   -0.05058   -0.01566   -0.05133
 37 Cu   -0.00470   -0.01613   -0.01040
 38 Cu   -0.00236   -0.00277    0.05767
 39 Cu   -0.00197    0.00717    0.05238
 40 Cu    0.01660    0.00338   -0.05048
 41 Cu    0.01044   -0.00569   -0.03392
 42 Cu    0.02444    0.00465   -0.02219
 43 Cu   -0.00026    0.00269   -0.01456
 44 Cu    0.00596   -0.00928    0.00883
 45 Cu    0.00167   -0.01548    0.00163
 46 Cu   -0.00574   -0.03154    0.01366
 47 Cu    0.00727   -0.01510   -0.00237
 48 H    -0.00745    0.00566   -0.00740
 49 H    -0.01499   -0.00348   -0.01754
 50 H     0.00782   -0.00493    0.03296
 51 H     0.00823   -0.01453   -0.01226
 52 H    -0.14150    0.29834   -0.10399
 53 H    -0.01101   -0.00350    0.00458
 54 H     0.00457   -0.00318    0.01008
 55 H     0.00522    0.00517    0.03625
 56 H    -0.00260   -0.00319    0.00506
 57 H    -0.00091   -0.00337    0.00736
 58 H    -0.00635   -0.00774    0.00022
 59 H     0.00612   -0.00404    0.00670
 60 H    -0.00099   -0.00717    0.00028
 61 H    -0.00022    0.00051   -0.00159
 62 H    -0.00320   -0.00426   -0.00213
 63 H    -0.00381   -0.01575   -0.00112
 64 H    -0.00204   -0.01394    0.00104
 65 O    -0.00837   -0.00910   -0.00150
 66 O     0.00861   -0.01131   -0.01900
 67 O     0.00052   -0.00478    0.00203
 68 O     0.00247    0.00408    0.03069
 69 O    -0.00870   -0.00565    0.00122
 70 O     0.00415   -0.01770    0.00062
 71 O    -0.00268   -0.00566    0.00768
 72 O    -0.00741   -0.01575    0.00343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.188531    1.472387   14.191454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478529    3.692273   14.183980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755907    1.473497   14.193879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033510    3.702558   14.216373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371976    4.427605   16.281915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069460    2.187701   16.286088    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815738    4.411192   16.352953    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493177    2.175500   16.281463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756586    5.918341   14.201344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039218    8.147864   14.191367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324374    5.919905   14.195428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606394    8.148640   14.190146    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625253    6.662448   16.277674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342120    8.887916   16.286315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074929    6.666473   16.283191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326880    1.471621   14.185421    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635998    3.705067   14.211070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228439    4.417288   16.332247    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632535    2.197716   16.276964    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185643    5.920284   14.193733    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467675    8.125507   14.207721    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766756    8.867940   16.271248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493798    6.625855   16.348697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199543    8.869099   16.271497    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295962    1.226830   20.049531    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049749    2.081756   19.117193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869524    2.073394   20.986387    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931996    4.277268   20.001123    ( 0.0000,  0.0000,  0.0000)
  52 H      2.525060    4.807656   17.336708    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636056    3.577989   20.091138    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981879    4.675369   19.028001    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515131    1.287077   20.869862    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253340    3.445398   20.328455    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442878    5.910215   20.783991    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739595    6.670282   20.965863    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793087    8.712763   20.040171    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003907    8.863907   19.035711    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603797    7.822809   20.454498    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969920    8.469058   18.976016    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701420    5.637788   20.454132    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614722    7.237516   20.557527    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476321    2.109594   20.005570    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905226    4.231442   19.779197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097485    8.688075   19.931161    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905514    2.135362   21.226267    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048345    6.786071   21.070084    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814578    8.728826   19.994526    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106588    4.473009   19.987086    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165046    6.451724   20.830603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:19  -5.74   +inf  -266.323276    2             
iter:   2  07:56:24  -5.57  -3.78  -266.322888    2             
iter:   3  07:57:29  -6.51  -3.88  -266.322373    2             
iter:   4  07:58:34  -6.79  -4.81  -266.322348    2             
iter:   5  07:59:39  -7.99  -5.03  -266.322344    2             

Converged after 5 iterations.

Dipole moment: (25.932508, 29.307885, -1.132158) |e|*Ang

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

Kinetic:       -608.443288
Potential:     +456.371061
External:        +0.000000
XC:            -124.885264
Entropy (-ST):   -0.539877
Local:          +10.905085
--------------------------
Free energy:   -266.592283
Extrapolated:  -266.322344

Fermi level: -3.25578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53416    0.23545
  0   295     -3.42305    0.21048
  0   296     -3.37312    0.19094
  0   297     -3.27376    0.13621

  1   294     -3.65253    0.24536
  1   295     -3.55716    0.23830
  1   296     -3.48648    0.22736
  1   297     -3.37733    0.19282



Forces in eV/Ang:
  0 Cu    0.01349   -0.00105    0.03961
  1 Cu   -0.00055   -0.00971    0.03977
  2 Cu   -0.01149   -0.00082    0.03752
  3 Cu   -0.00149    0.00082    0.04660
  4 Cu    0.05415   -0.01381   -0.06610
  5 Cu    0.02106   -0.03544    0.01274
  6 Cu    0.01833    0.03402    0.07437
  7 Cu    0.00525   -0.00674   -0.02233
  8 Cu    0.00099   -0.00358   -0.00501
  9 Cu    0.00340   -0.00374   -0.00161
 10 Cu    0.00460   -0.00612   -0.00425
 11 Cu   -0.00347   -0.00302    0.00504
 12 Cu   -0.02389   -0.00744   -0.00425
 13 Cu   -0.00228   -0.00935    0.00010
 14 Cu   -0.01474   -0.02838    0.02376
 15 Cu   -0.00432   -0.01596   -0.01359
 16 Cu    0.00344    0.00056    0.02622
 17 Cu    0.00456    0.01085    0.03436
 18 Cu   -0.00066   -0.00198    0.05449
 19 Cu   -0.00211    0.01282    0.04177
 20 Cu    0.01430   -0.00718   -0.01943
 21 Cu    0.02413   -0.02458   -0.01987
 22 Cu   -0.00310   -0.01645   -0.03044
 23 Cu    0.00422   -0.00428    0.00529
 24 Cu    0.00382   -0.00350    0.00126
 25 Cu    0.00407   -0.00419   -0.00182
 26 Cu    0.00523   -0.00045   -0.00049
 27 Cu   -0.00837   -0.00131   -0.00576
 28 Cu    0.00266   -0.00525   -0.00004
 29 Cu    0.00272   -0.00756   -0.00060
 30 Cu   -0.00134    0.00144    0.06103
 31 Cu    0.00204   -0.00577    0.03896
 32 Cu    0.02835   -0.00334   -0.03084
 33 Cu   -0.00444   -0.01539   -0.06500
 34 Cu    0.00208   -0.00380   -0.00324
 35 Cu   -0.00775   -0.00510   -0.01192
 36 Cu   -0.04955   -0.01535   -0.04992
 37 Cu   -0.00434   -0.01561   -0.00965
 38 Cu   -0.00237   -0.00273    0.05777
 39 Cu   -0.00199    0.00721    0.05246
 40 Cu    0.01656    0.00348   -0.05045
 41 Cu    0.01046   -0.00569   -0.03383
 42 Cu    0.02442    0.00469   -0.02217
 43 Cu   -0.00033    0.00257   -0.01412
 44 Cu    0.00567   -0.00929    0.00888
 45 Cu    0.00158   -0.01538    0.00195
 46 Cu   -0.00548   -0.03169    0.01428
 47 Cu    0.00694   -0.01506   -0.00175
 48 H    -0.01032    0.00899   -0.00857
 49 H    -0.02761   -0.00504   -0.04446
 50 H     0.01116   -0.00477    0.03169
 51 H     0.01073   -0.01385   -0.01374
 52 H    -0.14270    0.29783   -0.10409
 53 H    -0.01173   -0.00379    0.00452
 54 H     0.00502   -0.00398    0.01337
 55 H     0.00724    0.00961    0.03811
 56 H    -0.00287    0.00079    0.00157
 57 H    -0.00036   -0.00605    0.00674
 58 H    -0.00701   -0.00841    0.00015
 59 H     0.00541   -0.00455    0.00657
 60 H    -0.00124   -0.00778    0.00119
 61 H    -0.00027    0.00042   -0.00171
 62 H    -0.00354   -0.00491   -0.00428
 63 H    -0.00424   -0.01602   -0.00151
 64 H    -0.00307   -0.01335    0.00053
 65 O     0.01127   -0.01287    0.03139
 66 O     0.00672   -0.01880   -0.01379
 67 O     0.00018   -0.00433    0.00547
 68 O    -0.00510   -0.00162    0.02914
 69 O    -0.00927   -0.00235    0.00268
 70 O     0.00495   -0.01729    0.00004
 71 O    -0.00282   -0.00394    0.00305
 72 O    -0.00599   -0.01633    0.00455

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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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     1.188546    1.472427   14.191454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478515    3.692285   14.183911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755927    1.473510   14.193865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033484    3.702563   14.216368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371709    4.427634   16.281864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069456    2.187709   16.286094    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815486    4.411076   16.353007    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493151    2.175635   16.281531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756616    5.918333   14.201398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039249    8.147880   14.191375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324390    5.919890   14.195420    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606431    8.148679   14.190140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625175    6.662479   16.277645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342118    8.887908   16.286320    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074898    6.666493   16.283164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326883    1.471635   14.185402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635872    3.705036   14.210935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228220    4.417254   16.331970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632425    2.197631   16.276867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185624    5.920309   14.193652    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467726    8.125536   14.207712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766751    8.867956   16.271253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493670    6.625937   16.348467    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199597    8.869123   16.271461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295939    1.226851   20.049420    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049809    2.081719   19.117093    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869585    2.073320   20.986365    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931940    4.277173   20.001160    ( 0.0000,  0.0000,  0.0000)
  52 H      2.524946    4.807207   17.336692    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635847    3.577946   20.091184    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981928    4.675351   19.028124    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515172    1.287083   20.869842    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253205    3.445276   20.328157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442847    5.910198   20.784088    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739521    6.670214   20.965876    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793145    8.712662   20.040228    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003838    8.863706   19.035630    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603794    7.822811   20.454470    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969883    8.469019   18.975995    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701365    5.637633   20.454137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614716    7.237369   20.557536    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476116    2.109478   20.005301    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905153    4.231462   19.778872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097505    8.687993   19.931137    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905579    2.135446   21.226172    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048241    6.785994   21.070096    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814604    8.728530   19.994470    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106463    4.472932   19.987244    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164943    6.451557   20.830663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:25  -5.95   +inf  -266.322729    2             
iter:   2  08:02:30  -5.92  -3.96  -266.322520    2             
iter:   3  08:03:35  -6.85  -4.05  -266.322295    2             
iter:   4  08:04:40  -7.02  -4.84  -266.322274    2             
iter:   5  08:05:45  -8.13  -5.15  -266.322274    2             

Converged after 5 iterations.

Dipole moment: (25.946129, 29.317695, -1.132020) |e|*Ang

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

Kinetic:       -608.451751
Potential:     +456.382195
External:        +0.000000
XC:            -124.885942
Entropy (-ST):   -0.539874
Local:          +10.903161
--------------------------
Free energy:   -266.592211
Extrapolated:  -266.322274

Fermi level: -3.25559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53397    0.23545
  0   295     -3.42283    0.21048
  0   296     -3.37291    0.19093
  0   297     -3.27358    0.13622

  1   294     -3.65230    0.24536
  1   295     -3.55698    0.23830
  1   296     -3.48627    0.22736
  1   297     -3.37715    0.19282



Forces in eV/Ang:
  0 Cu    0.01348   -0.00121    0.03953
  1 Cu   -0.00049   -0.00980    0.03979
  2 Cu   -0.01157   -0.00096    0.03754
  3 Cu   -0.00160    0.00074    0.04665
  4 Cu    0.05409   -0.01387   -0.06583
  5 Cu    0.02085   -0.03541    0.01299
  6 Cu    0.01842    0.03396    0.07452
  7 Cu    0.00541   -0.00679   -0.02209
  8 Cu    0.00087   -0.00358   -0.00471
  9 Cu    0.00305   -0.00385   -0.00112
 10 Cu    0.00429   -0.00596   -0.00367
 11 Cu   -0.00349   -0.00319    0.00533
 12 Cu   -0.02284   -0.00774   -0.00404
 13 Cu   -0.00247   -0.00942    0.00026
 14 Cu   -0.01331   -0.02800    0.02325
 15 Cu   -0.00453   -0.01666   -0.01360
 16 Cu    0.00356    0.00072    0.02625
 17 Cu    0.00460    0.01094    0.03436
 18 Cu   -0.00070   -0.00185    0.05444
 19 Cu   -0.00205    0.01292    0.04166
 20 Cu    0.01456   -0.00715   -0.01919
 21 Cu    0.02430   -0.02458   -0.01959
 22 Cu   -0.00305   -0.01640   -0.03034
 23 Cu    0.00397   -0.00441    0.00525
 24 Cu    0.00398   -0.00350    0.00145
 25 Cu    0.00430   -0.00406   -0.00160
 26 Cu    0.00519   -0.00054   -0.00017
 27 Cu   -0.00819   -0.00143   -0.00552
 28 Cu    0.00279   -0.00517    0.00017
 29 Cu    0.00253   -0.00780   -0.00009
 30 Cu   -0.00126    0.00130    0.06105
 31 Cu    0.00208   -0.00582    0.03911
 32 Cu    0.02841   -0.00331   -0.03050
 33 Cu   -0.00458   -0.01542   -0.06472
 34 Cu    0.00218   -0.00388   -0.00290
 35 Cu   -0.00726   -0.00498   -0.01105
 36 Cu   -0.04865   -0.01506   -0.04842
 37 Cu   -0.00392   -0.01505   -0.00967
 38 Cu   -0.00245   -0.00259    0.05782
 39 Cu   -0.00209    0.00729    0.05237
 40 Cu    0.01641    0.00356   -0.05030
 41 Cu    0.01046   -0.00569   -0.03361
 42 Cu    0.02426    0.00473   -0.02199
 43 Cu   -0.00053    0.00242   -0.01362
 44 Cu    0.00518   -0.00926    0.00893
 45 Cu    0.00156   -0.01505    0.00242
 46 Cu   -0.00528   -0.03192    0.01503
 47 Cu    0.00642   -0.01484   -0.00136
 48 H    -0.01053    0.00874   -0.00850
 49 H    -0.03282   -0.00634   -0.05641
 50 H     0.01165   -0.00465    0.03131
 51 H     0.01253   -0.01318   -0.01509
 52 H    -0.14399    0.29727   -0.10411
 53 H    -0.01176   -0.00335    0.00453
 54 H     0.00530   -0.00426    0.01463
 55 H     0.00792    0.01154    0.03906
 56 H    -0.00273    0.00359   -0.00105
 57 H    -0.00024   -0.00781    0.00638
 58 H    -0.00777   -0.00906    0.00011
 59 H     0.00483   -0.00509    0.00644
 60 H    -0.00146   -0.00837    0.00188
 61 H    -0.00037    0.00031   -0.00162
 62 H    -0.00356   -0.00523   -0.00458
 63 H    -0.00462   -0.01614   -0.00180
 64 H    -0.00396   -0.01302    0.00010
 65 O     0.02677   -0.01535    0.05727
 66 O     0.00444   -0.02577   -0.00852
 67 O    -0.00004   -0.00429    0.00775
 68 O    -0.01086   -0.00696    0.02810
 69 O    -0.00930    0.00058    0.00398
 70 O     0.00561   -0.01667   -0.00058
 71 O    -0.00294   -0.00249   -0.00072
 72 O    -0.00462   -0.01709    0.00547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188564    1.472475   14.191456    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478497    3.692300   14.183834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755948    1.473526   14.193852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033453    3.702567   14.216364    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371403    4.427666   16.281805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069451    2.187718   16.286101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815203    4.410943   16.353069    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493120    2.175791   16.281615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756650    5.918322   14.201460    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039286    8.147899   14.191385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324410    5.919873   14.195412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606475    8.148725   14.190135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625085    6.662514   16.277614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342118    8.887900   16.286328    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074859    6.666515   16.283136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326886    1.471650   14.185382    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635728    3.705001   14.210782    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.227966    4.417217   16.331655    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632299    2.197535   16.276751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185602    5.920337   14.193559    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467783    8.125570   14.207701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766744    8.867977   16.271261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493521    6.626032   16.348202    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199657    8.869153   16.271420    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295889    1.226902   20.049281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049774    2.081661   19.116747    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869684    2.073235   20.986330    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931895    4.277067   20.001188    ( 0.0000,  0.0000,  0.0000)
  52 H      2.524793    4.806668   17.336664    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635596    3.577892   20.091238    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981989    4.675324   19.028296    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515236    1.287126   20.869834    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253043    3.445167   20.327775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442814    5.910153   20.784198    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739427    6.670126   20.965892    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793207    8.712538   20.040296    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003752    8.863462   19.035541    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603791    7.822814   20.454437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969836    8.468966   18.975953    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701296    5.637447   20.454139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614699    7.237200   20.557543    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476050    2.109309   20.005276    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905047    4.231417   19.778537    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097525    8.687902   19.931141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905586    2.135493   21.226042    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048115    6.785932   21.070124    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814641    8.728186   19.994398    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106314    4.472859   19.987387    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164833    6.451355   20.830743    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:31  -6.31   +inf  -266.322314    2             
iter:   2  08:08:36  -6.86  -4.38  -266.322259    2             
iter:   3  08:09:41  -7.71  -4.46  -266.322235    2             

Converged after 3 iterations.

Dipole moment: (25.963333, 29.328987, -1.131499) |e|*Ang

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

Kinetic:       -608.455223
Potential:     +456.387518
External:        +0.000000
XC:            -124.884829
Entropy (-ST):   -0.539866
Local:          +10.900233
--------------------------
Free energy:   -266.592168
Extrapolated:  -266.322235

Fermi level: -3.25510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53341    0.23544
  0   295     -3.42236    0.21048
  0   296     -3.37245    0.19094
  0   297     -3.27314    0.13624

  1   294     -3.65176    0.24535
  1   295     -3.55646    0.23830
  1   296     -3.48579    0.22736
  1   297     -3.37670    0.19284



Forces in eV/Ang:
  0 Cu    0.01334   -0.00198    0.03840
  1 Cu   -0.00004   -0.01005    0.03940
  2 Cu   -0.01192   -0.00169    0.03699
  3 Cu   -0.00219    0.00049    0.04631
  4 Cu    0.05399   -0.01381   -0.06437
  5 Cu    0.01968   -0.03524    0.01398
  6 Cu    0.01966    0.03412    0.07644
  7 Cu    0.00651   -0.00645   -0.02105
  8 Cu   -0.00044   -0.00304   -0.00423
  9 Cu    0.00199   -0.00453   -0.00011
 10 Cu    0.00417   -0.00490   -0.00222
 11 Cu   -0.00250   -0.00409    0.00615
 12 Cu   -0.02176   -0.00893   -0.00744
 13 Cu   -0.00287   -0.00942   -0.00205
 14 Cu   -0.01130   -0.02941    0.02006
 15 Cu   -0.00421   -0.01722   -0.01577
 16 Cu    0.00429    0.00141    0.02619
 17 Cu    0.00482    0.01112    0.03392
 18 Cu   -0.00090   -0.00119    0.05364
 19 Cu   -0.00166    0.01319    0.04043
 20 Cu    0.01604   -0.00734   -0.01854
 21 Cu    0.02564   -0.02508   -0.01857
 22 Cu   -0.00277   -0.01678   -0.02911
 23 Cu    0.00360   -0.00531    0.00541
 24 Cu    0.00518   -0.00284    0.00233
 25 Cu    0.00576   -0.00469   -0.00126
 26 Cu    0.00519   -0.00032    0.00061
 27 Cu   -0.00859   -0.00067   -0.00872
 28 Cu    0.00337   -0.00439   -0.00215
 29 Cu    0.00338   -0.00762   -0.00209
 30 Cu   -0.00078    0.00060    0.06049
 31 Cu    0.00223   -0.00582    0.03937
 32 Cu    0.02849   -0.00282   -0.02896
 33 Cu   -0.00590   -0.01505   -0.06292
 34 Cu    0.00312   -0.00317   -0.00215
 35 Cu   -0.00679   -0.00521   -0.01045
 36 Cu   -0.04570   -0.01572   -0.04861
 37 Cu   -0.00367   -0.01500   -0.01335
 38 Cu   -0.00296   -0.00182    0.05778
 39 Cu   -0.00270    0.00753    0.05126
 40 Cu    0.01535    0.00334   -0.04982
 41 Cu    0.01014   -0.00573   -0.03346
 42 Cu    0.02275    0.00449   -0.02128
 43 Cu   -0.00194    0.00184   -0.01351
 44 Cu    0.00328   -0.00901    0.00964
 45 Cu    0.00177   -0.01365    0.00092
 46 Cu   -0.00528   -0.03172    0.01324
 47 Cu    0.00505   -0.01413   -0.00375
 48 H    -0.00743    0.00407   -0.00698
 49 H    -0.02790   -0.00732   -0.04828
 50 H     0.00869   -0.00482    0.03196
 51 H     0.01291   -0.01309   -0.01604
 52 H    -0.14561    0.29572   -0.10442
 53 H    -0.01150   -0.00219    0.00480
 54 H     0.00537   -0.00395    0.01352
 55 H     0.00704    0.01021    0.03866
 56 H    -0.00232    0.00365   -0.00287
 57 H    -0.00084   -0.00825    0.00677
 58 H    -0.00860   -0.00970    0.00025
 59 H     0.00471   -0.00602    0.00634
 60 H    -0.00174   -0.00960    0.00185
 61 H    -0.00044    0.00045   -0.00145
 62 H    -0.00337   -0.00522   -0.00280
 63 H    -0.00493   -0.01619   -0.00185
 64 H    -0.00467   -0.01321   -0.00015
 65 O     0.03671   -0.01808    0.07117
 66 O     0.00289   -0.03481   -0.00652
 67 O    -0.00072   -0.00643    0.00951
 68 O    -0.01445   -0.01144    0.02683
 69 O    -0.00939    0.00065    0.00637
 70 O     0.00473   -0.02037   -0.00076
 71 O    -0.00419    0.00047   -0.00382
 72 O    -0.00467   -0.01720    0.00678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188579    1.472532   14.191460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478471    3.692314   14.183751    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755969    1.473550   14.193845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033422    3.702568   14.216364    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371063    4.427696   16.281725    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069443    2.187728   16.286101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814896    4.410785   16.353125    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493085    2.175966   16.281706    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756685    5.918305   14.201532    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039334    8.147922   14.191400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324441    5.919852   14.195403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606525    8.148777   14.190133    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624982    6.662557   16.277566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342121    8.887895   16.286329    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074817    6.666540   16.283099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326894    1.471670   14.185362    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635568    3.704961   14.210613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.227690    4.417171   16.331299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632158    2.197428   16.276601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185570    5.920367   14.193455    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467839    8.125610   14.207691    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766738    8.868010   16.271268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493352    6.626139   16.347894    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199717    8.869193   16.271365    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295828    1.226962   20.049122    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049670    2.081579   19.116198    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869807    2.073137   20.986286    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931865    4.276951   20.001202    ( 0.0000,  0.0000,  0.0000)
  52 H      2.524589    4.806033   17.336616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635305    3.577834   20.091302    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982064    4.675288   19.028511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515318    1.287200   20.869837    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252857    3.445070   20.327303    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442778    5.910081   20.784321    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739309    6.670016   20.965910    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793272    8.712387   20.040372    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003650    8.863169   19.035445    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603788    7.822818   20.454397    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969781    8.468899   18.975896    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701211    5.637230   20.454137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614669    7.237007   20.557545    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476159    2.109074   20.005544    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904903    4.231271   19.778197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097543    8.687794   19.931180    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905522    2.135486   21.225869    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047967    6.785885   21.070176    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814684    8.727778   19.994310    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106139    4.472800   19.987506    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164715    6.451116   20.830847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:47  -5.67   +inf  -266.322374    2             
iter:   2  08:16:52  -6.85  -4.36  -266.322240    2             
iter:   3  08:17:57  -6.89  -4.48  -266.322190    2             
iter:   4  08:19:02  -6.76  -4.70  -266.322179    2             
iter:   5  08:20:07  -7.58  -4.93  -266.322171    2             

Converged after 5 iterations.

Dipole moment: (25.983837, 29.342099, -1.131906) |e|*Ang

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

Kinetic:       -608.459153
Potential:     +456.389065
External:        +0.000000
XC:            -124.881365
Entropy (-ST):   -0.539883
Local:          +10.899224
--------------------------
Free energy:   -266.592112
Extrapolated:  -266.322171

Fermi level: -3.25575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53425    0.23546
  0   295     -3.42296    0.21047
  0   296     -3.37302    0.19091
  0   297     -3.27377    0.13623

  1   294     -3.65238    0.24535
  1   295     -3.55724    0.23831
  1   296     -3.48641    0.22736
  1   297     -3.37733    0.19283



Forces in eV/Ang:
  0 Cu    0.01347   -0.00185    0.03784
  1 Cu   -0.00062   -0.01014    0.03838
  2 Cu   -0.01135   -0.00153    0.03614
  3 Cu   -0.00148    0.00043    0.04524
  4 Cu    0.05410   -0.01388   -0.06597
  5 Cu    0.02065   -0.03568    0.01293
  6 Cu    0.01830    0.03393    0.07407
  7 Cu    0.00553   -0.00714   -0.02226
  8 Cu    0.00119   -0.00396   -0.00412
  9 Cu    0.00276   -0.00402   -0.00043
 10 Cu    0.00375   -0.00591   -0.00218
 11 Cu   -0.00414   -0.00325    0.00582
 12 Cu   -0.02103   -0.00801   -0.00351
 13 Cu   -0.00273   -0.01006    0.00067
 14 Cu   -0.01139   -0.02542    0.02256
 15 Cu   -0.00494   -0.01898   -0.01455
 16 Cu    0.00357    0.00129    0.02495
 17 Cu    0.00468    0.01117    0.03296
 18 Cu   -0.00078   -0.00129    0.05293
 19 Cu   -0.00224    0.01322    0.04001
 20 Cu    0.01485   -0.00717   -0.01921
 21 Cu    0.02437   -0.02417   -0.01962
 22 Cu   -0.00302   -0.01591   -0.03093
 23 Cu    0.00377   -0.00450    0.00530
 24 Cu    0.00426   -0.00357    0.00201
 25 Cu    0.00420   -0.00326   -0.00112
 26 Cu    0.00483   -0.00089    0.00031
 27 Cu   -0.00782   -0.00180   -0.00515
 28 Cu    0.00281   -0.00520    0.00078
 29 Cu    0.00157   -0.00828    0.00057
 30 Cu   -0.00146    0.00075    0.05966
 31 Cu    0.00209   -0.00597    0.03794
 32 Cu    0.02855   -0.00360   -0.03043
 33 Cu   -0.00470   -0.01544   -0.06500
 34 Cu    0.00175   -0.00467   -0.00256
 35 Cu   -0.00626   -0.00432   -0.00935
 36 Cu   -0.04778   -0.01349   -0.04620
 37 Cu   -0.00349   -0.01412   -0.00797
 38 Cu   -0.00236   -0.00195    0.05652
 39 Cu   -0.00197    0.00753    0.05075
 40 Cu    0.01631    0.00367   -0.05071
 41 Cu    0.01050   -0.00587   -0.03392
 42 Cu    0.02424    0.00523   -0.02241
 43 Cu   -0.00093    0.00229   -0.01265
 44 Cu    0.00458   -0.00896    0.00889
 45 Cu    0.00159   -0.01455    0.00263
 46 Cu   -0.00462   -0.03322    0.01689
 47 Cu    0.00552   -0.01451   -0.00041
 48 H    -0.00158   -0.00540   -0.00509
 49 H    -0.01223   -0.00591   -0.01451
 50 H     0.00220   -0.00396    0.03340
 51 H     0.01155   -0.01190   -0.01631
 52 H    -0.14593    0.29673   -0.10390
 53 H    -0.00956   -0.00045    0.00450
 54 H     0.00433   -0.00295    0.00813
 55 H     0.00405    0.00362    0.03621
 56 H     0.00069    0.00168    0.00017
 57 H    -0.00209   -0.00646    0.00693
 58 H    -0.00874   -0.00994    0.00009
 59 H     0.00417   -0.00601    0.00606
 60 H    -0.00136   -0.00877    0.00216
 61 H    -0.00108   -0.00030   -0.00083
 62 H    -0.00250   -0.00451    0.00137
 63 H    -0.00440   -0.01537   -0.00182
 64 H    -0.00437   -0.01375   -0.00014
 65 O     0.00977   -0.00329    0.03406
 66 O     0.00150   -0.02780   -0.00096
 67 O     0.00030   -0.00534    0.00208
 68 O    -0.00248   -0.00551    0.02896
 69 O    -0.00737    0.00264    0.00366
 70 O     0.00729   -0.01161   -0.00097
 71 O    -0.00283   -0.00574    0.00247
 72 O    -0.00291   -0.01969    0.00479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188602    1.472602   14.191470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478436    3.692332   14.183651    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755992    1.473581   14.193846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033376    3.702570   14.216367    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370648    4.427733   16.281632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069432    2.187736   16.286107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814527    4.410603   16.353199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493037    2.176177   16.281825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756728    5.918284   14.201625    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039396    8.147951   14.191421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324479    5.919832   14.195395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606586    8.148841   14.190132    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624856    6.662608   16.277511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342126    8.887888   16.286337    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074755    6.666566   16.283061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326902    1.471690   14.185339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635372    3.704916   14.210412    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.227341    4.417125   16.330866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631983    2.197302   16.276423    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185529    5.920403   14.193330    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467907    8.125662   14.207676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766731    8.868054   16.271281    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.493143    6.626267   16.347521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199788    8.869246   16.271305    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295778    1.226986   20.048930    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049561    2.081466   19.115532    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869937    2.073018   20.986233    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931839    4.276813   20.001197    ( 0.0000,  0.0000,  0.0000)
  52 H      2.524299    4.805203   17.336538    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634942    3.577772   20.091384    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982158    4.675246   19.028772    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515412    1.287281   20.869839    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252634    3.444965   20.326687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442725    5.909976   20.784477    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739149    6.669866   20.965933    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793346    8.712187   20.040467    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003518    8.862786   19.035328    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603781    7.822820   20.454350    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969713    8.468812   18.975840    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701100    5.636956   20.454130    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614620    7.236761   20.557542    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476337    2.108819   20.005981    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904688    4.231028   19.777842    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097565    8.687657   19.931223    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905432    2.135451   21.225630    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047785    6.785861   21.070249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814756    8.727293   19.994191    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105917    4.472717   19.987645    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164586    6.450792   20.830983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:47  -5.81   +inf  -266.322296    3             
iter:   2  08:24:52  -6.73  -4.16  -266.322109    3             
iter:   3  08:25:57  -6.92  -4.43  -266.322068    2             
iter:   4  08:27:02  -7.22  -4.51  -266.322039    2             
iter:   5  08:28:07  -7.06  -4.78  -266.322056    2             
iter:   6  08:29:12  -7.87  -5.02  -266.322047    2             

Converged after 6 iterations.

Dipole moment: (26.008679, 29.358669, -1.132839) |e|*Ang

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

Kinetic:       -608.447143
Potential:     +456.374623
External:        +0.000000
XC:            -124.879501
Entropy (-ST):   -0.539869
Local:          +10.899908
--------------------------
Free energy:   -266.591982
Extrapolated:  -266.322047

Fermi level: -3.25618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53463    0.23546
  0   295     -3.42331    0.21044
  0   296     -3.37343    0.19090
  0   297     -3.27420    0.13624

  1   294     -3.65275    0.24535
  1   295     -3.55771    0.23832
  1   296     -3.48679    0.22735
  1   297     -3.37779    0.19285



Forces in eV/Ang:
  0 Cu    0.01354   -0.00159    0.03900
  1 Cu   -0.00067   -0.01009    0.03953
  2 Cu   -0.01135   -0.00121    0.03723
  3 Cu   -0.00143    0.00051    0.04642
  4 Cu    0.05409   -0.01409   -0.06573
  5 Cu    0.02075   -0.03540    0.01340
  6 Cu    0.01784    0.03361    0.07362
  7 Cu    0.00540   -0.00707   -0.02181
  8 Cu    0.00170   -0.00393   -0.00454
  9 Cu    0.00258   -0.00424   -0.00098
 10 Cu    0.00329   -0.00591   -0.00263
 11 Cu   -0.00476   -0.00329    0.00515
 12 Cu   -0.01950   -0.00829   -0.00103
 13 Cu   -0.00202   -0.01025    0.00225
 14 Cu   -0.01068   -0.02300    0.02311
 15 Cu   -0.00615   -0.02024   -0.01445
 16 Cu    0.00349    0.00104    0.02586
 17 Cu    0.00461    0.01112    0.03392
 18 Cu   -0.00077   -0.00155    0.05403
 19 Cu   -0.00230    0.01316    0.04118
 20 Cu    0.01460   -0.00693   -0.01870
 21 Cu    0.02404   -0.02415   -0.01925
 22 Cu   -0.00315   -0.01592   -0.03121
 23 Cu    0.00371   -0.00455    0.00452
 24 Cu    0.00402   -0.00355    0.00117
 25 Cu    0.00369   -0.00294   -0.00149
 26 Cu    0.00459   -0.00075   -0.00033
 27 Cu   -0.00730   -0.00286   -0.00317
 28 Cu    0.00298   -0.00487    0.00271
 29 Cu    0.00062   -0.00911    0.00209
 30 Cu   -0.00153    0.00101    0.06075
 31 Cu    0.00209   -0.00592    0.03890
 32 Cu    0.02862   -0.00350   -0.03020
 33 Cu   -0.00436   -0.01583   -0.06509
 34 Cu    0.00140   -0.00503   -0.00320
 35 Cu   -0.00565   -0.00423   -0.00866
 36 Cu   -0.04905   -0.01257   -0.04431
 37 Cu   -0.00337   -0.01300   -0.00379
 38 Cu   -0.00230   -0.00225    0.05740
 39 Cu   -0.00185    0.00743    0.05184
 40 Cu    0.01645    0.00407   -0.05050
 41 Cu    0.01077   -0.00584   -0.03329
 42 Cu    0.02471    0.00512   -0.02218
 43 Cu   -0.00081    0.00190   -0.01244
 44 Cu    0.00478   -0.00850    0.00790
 45 Cu    0.00141   -0.01452    0.00331
 46 Cu   -0.00437   -0.03450    0.01919
 47 Cu    0.00506   -0.01400    0.00166
 48 H     0.00433   -0.01483   -0.00311
 49 H     0.00894   -0.00347    0.03135
 50 H    -0.00440   -0.00326    0.03477
 51 H     0.00703   -0.01106   -0.01573
 52 H    -0.14668    0.29715   -0.10334
 53 H    -0.00813    0.00030    0.00424
 54 H     0.00287   -0.00181    0.00150
 55 H     0.00044   -0.00535    0.03271
 56 H     0.00473   -0.00420    0.00558
 57 H    -0.00420   -0.00273    0.00784
 58 H    -0.00808   -0.01000    0.00007
 59 H     0.00430   -0.00629    0.00569
 60 H    -0.00076   -0.00812    0.00132
 61 H    -0.00188   -0.00115   -0.00020
 62 H    -0.00168   -0.00377    0.00560
 63 H    -0.00357   -0.01424   -0.00164
 64 H    -0.00320   -0.01541    0.00031
 65 O    -0.02931    0.01214   -0.02727
 66 O     0.00184   -0.01635   -0.00288
 67 O     0.00136   -0.00475   -0.00639
 68 O     0.01276    0.00480    0.03224
 69 O    -0.00511    0.00027    0.00060
 70 O     0.00766   -0.00585    0.00052
 71 O    -0.00126   -0.01065    0.01066
 72 O    -0.00382   -0.02041    0.00251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188640    1.472689   14.191483    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478390    3.692355   14.183526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756012    1.473620   14.193853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033309    3.702572   14.216370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370151    4.427778   16.281539    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069424    2.187743   16.286130    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814086    4.410409   16.353298    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492967    2.176427   16.281982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756781    5.918255   14.201737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039473    8.147987   14.191443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324522    5.919817   14.195384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606661    8.148920   14.190130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624706    6.662663   16.277464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342136    8.887881   16.286367    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074663    6.666589   16.283031    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326907    1.471707   14.185307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635138    3.704866   14.210174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.226890    4.417083   16.330347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631769    2.197159   16.276238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185478    5.920447   14.193182    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467992    8.125732   14.207647    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766720    8.868115   16.271307    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492887    6.626410   16.347084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199870    8.869320   16.271252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295781    1.226902   20.048712    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049590    2.081333   19.115036    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870032    2.072877   20.986177    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931789    4.276655   20.001172    ( 0.0000,  0.0000,  0.0000)
  52 H      2.523890    4.804127   17.336416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634502    3.577711   20.091485    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982264    4.675201   19.029046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515498    1.287309   20.869816    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252396    3.444808   20.325931    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442638    5.909858   20.784680    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738941    6.669666   20.965962    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793431    8.711926   20.040582    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003353    8.862296   19.035181    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603762    7.822812   20.454297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969637    8.468705   18.975813    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700965    5.636619   20.454117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614556    7.236438   20.557536    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476332    2.108645   20.006203    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904391    4.230744   19.777454    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097600    8.687489   19.931213    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905414    2.135455   21.225324    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047577    6.785847   21.070327    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814864    8.726753   19.994043    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105651    4.472571   19.987864    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164434    6.450356   20.831140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:48  -5.75   +inf  -266.322115    3             
iter:   2  08:32:53  -6.20  -4.02  -266.322013    2             
iter:   3  08:33:58  -6.94  -4.15  -266.321878    2             
iter:   4  08:35:03  -6.49  -4.47  -266.321856    2             
iter:   5  08:36:08  -7.56  -4.73  -266.321862    2             

Converged after 5 iterations.

Dipole moment: (26.037590, 29.376194, -1.133187) |e|*Ang

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

Kinetic:       -608.517546
Potential:     +456.438750
External:        +0.000000
XC:            -124.873199
Entropy (-ST):   -0.539857
Local:          +10.900061
--------------------------
Free energy:   -266.591790
Extrapolated:  -266.321862

Fermi level: -3.25622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53465    0.23546
  0   295     -3.42332    0.21043
  0   296     -3.37346    0.19090
  0   297     -3.27430    0.13627

  1   294     -3.65272    0.24535
  1   295     -3.55777    0.23832
  1   296     -3.48682    0.22734
  1   297     -3.37785    0.19285



Forces in eV/Ang:
  0 Cu    0.01357   -0.00160    0.03944
  1 Cu   -0.00071   -0.01012    0.03999
  2 Cu   -0.01136   -0.00121    0.03773
  3 Cu   -0.00142    0.00050    0.04694
  4 Cu    0.05406   -0.01412   -0.06522
  5 Cu    0.02069   -0.03518    0.01379
  6 Cu    0.01792    0.03369    0.07447
  7 Cu    0.00547   -0.00686   -0.02128
  8 Cu    0.00100   -0.00401   -0.00422
  9 Cu    0.00243   -0.00409    0.00025
 10 Cu    0.00309   -0.00567   -0.00174
 11 Cu   -0.00445   -0.00359    0.00561
 12 Cu   -0.01818   -0.00827   -0.00297
 13 Cu   -0.00392   -0.01003    0.00128
 14 Cu   -0.00724   -0.02490    0.02033
 15 Cu   -0.00492   -0.02047   -0.01445
 16 Cu    0.00351    0.00111    0.02646
 17 Cu    0.00460    0.01112    0.03449
 18 Cu   -0.00078   -0.00156    0.05455
 19 Cu   -0.00230    0.01320    0.04155
 20 Cu    0.01497   -0.00701   -0.01815
 21 Cu    0.02441   -0.02464   -0.01843
 22 Cu   -0.00308   -0.01629   -0.03064
 23 Cu    0.00303   -0.00452    0.00441
 24 Cu    0.00366   -0.00380    0.00206
 25 Cu    0.00399   -0.00309   -0.00093
 26 Cu    0.00459   -0.00124    0.00078
 27 Cu   -0.00754   -0.00197   -0.00459
 28 Cu    0.00253   -0.00564    0.00125
 29 Cu    0.00091   -0.00871    0.00176
 30 Cu   -0.00156    0.00098    0.06129
 31 Cu    0.00213   -0.00590    0.03964
 32 Cu    0.02858   -0.00298   -0.02932
 33 Cu   -0.00470   -0.01561   -0.06439
 34 Cu    0.00142   -0.00471   -0.00257
 35 Cu   -0.00495   -0.00390   -0.00758
 36 Cu   -0.04402   -0.01303   -0.04169
 37 Cu   -0.00229   -0.01235   -0.00727
 38 Cu   -0.00231   -0.00222    0.05802
 39 Cu   -0.00184    0.00748    0.05228
 40 Cu    0.01641    0.00402   -0.04997
 41 Cu    0.01069   -0.00579   -0.03270
 42 Cu    0.02446    0.00493   -0.02164
 43 Cu   -0.00075    0.00198   -0.01167
 44 Cu    0.00395   -0.00940    0.00876
 45 Cu    0.00142   -0.01449    0.00356
 46 Cu   -0.00360   -0.03288    0.01826
 47 Cu    0.00452   -0.01474    0.00059
 48 H     0.00724   -0.01836   -0.00075
 49 H     0.02009   -0.00269    0.05380
 50 H    -0.00734   -0.00367    0.03531
 51 H     0.00179   -0.01217   -0.01495
 52 H    -0.14928    0.29456   -0.10327
 53 H    -0.00849    0.00029    0.00492
 54 H     0.00289   -0.00147   -0.00058
 55 H    -0.00125   -0.00951    0.03094
 56 H     0.00640   -0.01116    0.00766
 57 H    -0.00608   -0.00008    0.00968
 58 H    -0.00786   -0.01045    0.00059
 59 H     0.00596   -0.00796    0.00531
 60 H    -0.00072   -0.01020   -0.00120
 61 H    -0.00203   -0.00110   -0.00005
 62 H    -0.00144   -0.00447    0.00630
 63 H    -0.00413   -0.01532   -0.00166
 64 H    -0.00237   -0.01832    0.00088
 65 O    -0.03417    0.01149   -0.04315
 66 O     0.00218   -0.02365   -0.01122
 67 O    -0.00032   -0.00643   -0.00566
 68 O     0.01378    0.00405    0.03351
 69 O    -0.00381   -0.00541    0.00356
 70 O     0.00343   -0.01507    0.00228
 71 O    -0.00293   -0.00525    0.00986
 72 O    -0.00663   -0.01839    0.00336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188690    1.472795   14.191503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478330    3.692383   14.183381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756028    1.473671   14.193875    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033220    3.702573   14.216376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369569    4.427831   16.281431    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069405    2.187747   16.286165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813591    4.410185   16.353410    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492882    2.176722   16.282189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756839    5.918220   14.201874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039566    8.148029   14.191472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324576    5.919805   14.195373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606752    8.149012   14.190133    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624528    6.662729   16.277413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342148    8.887868   16.286411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074539    6.666611   16.283010    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326908    1.471724   14.185270    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634866    3.704811   14.209903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.226357    4.417041   16.329746    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631517    2.197001   16.276017    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185416    5.920499   14.193012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468089    8.125817   14.207612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766706    8.868193   16.271349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492585    6.626582   16.346568    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199961    8.869413   16.271199    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295870    1.226666   20.048483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049871    2.081180   19.114914    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870063    2.072707   20.986124    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931670    4.276463   20.001125    ( 0.0000,  0.0000,  0.0000)
  52 H      2.523305    4.802747   17.336222    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633969    3.577652   20.091616    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982385    4.675156   19.029316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515558    1.287241   20.869751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252153    3.444537   20.325032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442497    5.909746   20.784952    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738680    6.669403   20.966001    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793544    8.711579   20.040719    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003149    8.861662   19.034976    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603730    7.822794   20.454239    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969552    8.468568   18.975825    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700795    5.636199   20.454095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614482    7.236000   20.557532    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476076    2.108557   20.006050    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904002    4.230354   19.776957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097636    8.687271   19.931147    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905484    2.135503   21.224939    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047348    6.785801   21.070434    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814982    8.726072   19.993877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105321    4.472395   19.988170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164233    6.449807   20.831329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:10  -5.57   +inf  -266.322367    2             
iter:   2  08:42:15  -5.65  -3.79  -266.322144    1             
iter:   3  08:43:20  -6.54  -3.92  -266.321684    2             
iter:   4  08:44:25  -6.53  -4.57  -266.321678    2             
iter:   5  08:45:30  -7.72  -4.74  -266.321674    2             

Converged after 5 iterations.

Dipole moment: (26.067469, 29.398869, -1.133352) |e|*Ang

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

Kinetic:       -608.471434
Potential:     +456.400386
External:        +0.000000
XC:            -124.883886
Entropy (-ST):   -0.539853
Local:          +10.903185
--------------------------
Free energy:   -266.591601
Extrapolated:  -266.321674

Fermi level: -3.25644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53497    0.23547
  0   295     -3.42350    0.21041
  0   296     -3.37367    0.19089
  0   297     -3.27454    0.13628

  1   294     -3.65284    0.24534
  1   295     -3.55808    0.23833
  1   296     -3.48703    0.22734
  1   297     -3.37808    0.19286



Forces in eV/Ang:
  0 Cu    0.01360   -0.00161    0.03886
  1 Cu   -0.00081   -0.01014    0.03945
  2 Cu   -0.01129   -0.00116    0.03717
  3 Cu   -0.00134    0.00049    0.04640
  4 Cu    0.05411   -0.01428   -0.06530
  5 Cu    0.02069   -0.03498    0.01387
  6 Cu    0.01752    0.03349    0.07381
  7 Cu    0.00540   -0.00686   -0.02118
  8 Cu    0.00134   -0.00430   -0.00392
  9 Cu    0.00248   -0.00426    0.00089
 10 Cu    0.00263   -0.00581   -0.00105
 11 Cu   -0.00500   -0.00368    0.00574
 12 Cu   -0.01645   -0.00785   -0.00284
 13 Cu   -0.00458   -0.01038    0.00043
 14 Cu   -0.00594   -0.02212    0.01934
 15 Cu   -0.00509   -0.02226   -0.01631
 16 Cu    0.00345    0.00114    0.02592
 17 Cu    0.00457    0.01111    0.03386
 18 Cu   -0.00077   -0.00157    0.05394
 19 Cu   -0.00239    0.01321    0.04097
 20 Cu    0.01492   -0.00686   -0.01802
 21 Cu    0.02423   -0.02456   -0.01831
 22 Cu   -0.00321   -0.01617   -0.03138
 23 Cu    0.00278   -0.00439    0.00445
 24 Cu    0.00331   -0.00397    0.00238
 25 Cu    0.00337   -0.00251   -0.00057
 26 Cu    0.00420   -0.00142    0.00098
 27 Cu   -0.00683   -0.00266   -0.00441
 28 Cu    0.00204   -0.00632    0.00068
 29 Cu   -0.00036   -0.00927    0.00199
 30 Cu   -0.00166    0.00098    0.06075
 31 Cu    0.00214   -0.00589    0.03918
 32 Cu    0.02867   -0.00291   -0.02932
 33 Cu   -0.00459   -0.01588   -0.06485
 34 Cu    0.00090   -0.00519   -0.00253
 35 Cu   -0.00408   -0.00361   -0.00614
 36 Cu   -0.04294   -0.01146   -0.04040
 37 Cu   -0.00148   -0.01120   -0.00638
 38 Cu   -0.00226   -0.00225    0.05742
 39 Cu   -0.00172    0.00746    0.05164
 40 Cu    0.01644    0.00433   -0.05023
 41 Cu    0.01094   -0.00590   -0.03254
 42 Cu    0.02486    0.00504   -0.02196
 43 Cu   -0.00048    0.00187   -0.01056
 44 Cu    0.00389   -0.00925    0.00883
 45 Cu    0.00108   -0.01485    0.00265
 46 Cu   -0.00266   -0.03394    0.01984
 47 Cu    0.00451   -0.01505    0.00046
 48 H     0.00214   -0.01126   -0.00167
 49 H     0.01525   -0.00139    0.04596
 50 H    -0.00328   -0.00350    0.03333
 51 H    -0.00448   -0.01231   -0.01381
 52 H    -0.15037    0.29383   -0.10258
 53 H    -0.00948   -0.00104    0.00463
 54 H     0.00251   -0.00206    0.00003
 55 H    -0.00041   -0.01004    0.03060
 56 H     0.00958   -0.01784    0.01206
 57 H    -0.00716    0.00156    0.01052
 58 H    -0.00578   -0.01055    0.00089
 59 H     0.00691   -0.00903    0.00489
 60 H    -0.00041   -0.01103   -0.00231
 61 H    -0.00282   -0.00210    0.00031
 62 H    -0.00169   -0.00561    0.00321
 63 H    -0.00427   -0.01622   -0.00207
 64 H    -0.00115   -0.02091    0.00145
 65 O    -0.04307    0.01105   -0.06511
 66 O     0.00524   -0.01310   -0.01805
 67 O    -0.00083   -0.00306   -0.00578
 68 O     0.01567    0.00772    0.03742
 69 O    -0.00328   -0.00957    0.00156
 70 O     0.00070   -0.01263    0.00543
 71 O    -0.00060   -0.00401    0.01169
 72 O    -0.00885   -0.01644    0.00126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188759    1.472921   14.191535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478258    3.692418   14.183221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756035    1.473735   14.193922    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033100    3.702572   14.216390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368902    4.427901   16.281307    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069369    2.187747   16.286206    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813048    4.409952   16.353532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492779    2.177061   16.282441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756901    5.918176   14.202042    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039676    8.148076   14.191514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324636    5.919804   14.195367    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606859    8.149120   14.190145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624324    6.662803   16.277358    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342159    8.887843   16.286465    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074366    6.666628   16.282999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326902    1.471735   14.185226    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634554    3.704754   14.209604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.225725    4.417014   16.329051    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631229    2.196836   16.275761    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185345    5.920561   14.192826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468202    8.125919   14.207568    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766686    8.868289   16.271401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492235    6.626777   16.345974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200065    8.869526   16.271145    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296010    1.226315   20.048231    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050409    2.081017   19.115160    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870057    2.072506   20.986054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931407    4.276227   20.001055    ( 0.0000,  0.0000,  0.0000)
  52 H      2.522478    4.800983   17.335926    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633317    3.577581   20.091778    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982519    4.675105   19.029589    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515594    1.287051   20.869631    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251933    3.444065   20.324005    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442278    5.909656   20.785316    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738372    6.669065   20.966055    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793701    8.711120   20.040877    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002901    8.860844   19.034692    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603673    7.822755   20.454177    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969453    8.468383   18.975854    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700583    5.635670   20.454057    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614405    7.235398   20.557533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475433    2.108569   20.005233    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903533    4.229936   19.776264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097668    8.687025   19.931014    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905677    2.135642   21.224478    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047100    6.785675   21.070558    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815084    8.725246   19.993718    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104936    4.472194   19.988599    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163953    6.449140   20.831535    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:33  -5.37   +inf  -266.322449    2             
iter:   2  08:51:38  -5.54  -3.74  -266.322090    2             
iter:   3  08:52:43  -6.45  -3.84  -266.321494    2             
iter:   4  08:53:48  -6.20  -4.42  -266.321450    2             
iter:   5  08:54:53  -7.33  -4.58  -266.321447    2             
iter:   6  08:55:58  -7.29  -4.76  -266.321436    2             
iter:   7  08:57:02  -7.51  -4.99  -266.321428    2             

Converged after 7 iterations.

Dipole moment: (26.099486, 29.428172, -1.132770) |e|*Ang

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

Kinetic:       -608.382670
Potential:     +456.330414
External:        +0.000000
XC:            -124.902418
Entropy (-ST):   -0.539850
Local:          +10.903171
--------------------------
Free energy:   -266.591353
Extrapolated:  -266.321428

Fermi level: -3.25597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53451    0.23547
  0   295     -3.42296    0.21039
  0   296     -3.37325    0.19091
  0   297     -3.27407    0.13629

  1   294     -3.65220    0.24533
  1   295     -3.55768    0.23834
  1   296     -3.48654    0.22734
  1   297     -3.37756    0.19284



Forces in eV/Ang:
  0 Cu    0.01342   -0.00131    0.04027
  1 Cu   -0.00024   -0.00976    0.04016
  2 Cu   -0.01197   -0.00107    0.03811
  3 Cu   -0.00192    0.00073    0.04700
  4 Cu    0.05436   -0.01398   -0.06709
  5 Cu    0.02056   -0.03553    0.01282
  6 Cu    0.01698    0.03362    0.07135
  7 Cu    0.00540   -0.00743   -0.02208
  8 Cu    0.00156   -0.00460   -0.00425
  9 Cu    0.00188   -0.00432   -0.00033
 10 Cu    0.00262   -0.00643   -0.00140
 11 Cu   -0.00539   -0.00360    0.00467
 12 Cu   -0.01450   -0.00894   -0.00240
 13 Cu   -0.00447   -0.01135   -0.00019
 14 Cu   -0.00640   -0.01934    0.02109
 15 Cu   -0.00649   -0.02472   -0.01688
 16 Cu    0.00402    0.00092    0.02671
 17 Cu    0.00464    0.01089    0.03489
 18 Cu   -0.00076   -0.00167    0.05524
 19 Cu   -0.00167    0.01286    0.04263
 20 Cu    0.01490   -0.00706   -0.01877
 21 Cu    0.02385   -0.02374   -0.01919
 22 Cu   -0.00347   -0.01526   -0.03386
 23 Cu    0.00305   -0.00374    0.00147
 24 Cu    0.00313   -0.00393    0.00056
 25 Cu    0.00233   -0.00164   -0.00244
 26 Cu    0.00350   -0.00102   -0.00104
 27 Cu   -0.00683   -0.00374   -0.00353
 28 Cu    0.00128   -0.00547   -0.00018
 29 Cu   -0.00107   -0.00920    0.00258
 30 Cu   -0.00084    0.00104    0.06183
 31 Cu    0.00215   -0.00579    0.03942
 32 Cu    0.02890   -0.00359   -0.03098
 33 Cu   -0.00458   -0.01600   -0.06745
 34 Cu    0.00030   -0.00594   -0.00295
 35 Cu   -0.00384   -0.00350   -0.00540
 36 Cu   -0.04739   -0.01109   -0.04060
 37 Cu   -0.00085   -0.00964   -0.00778
 38 Cu   -0.00284   -0.00235    0.05808
 39 Cu   -0.00248    0.00716    0.05321
 40 Cu    0.01652    0.00439   -0.05170
 41 Cu    0.01112   -0.00662   -0.03246
 42 Cu    0.02546    0.00607   -0.02333
 43 Cu   -0.00047    0.00161   -0.01220
 44 Cu    0.00453   -0.00860    0.00601
 45 Cu    0.00162   -0.01328    0.00263
 46 Cu   -0.00236   -0.03615    0.02219
 47 Cu    0.00403   -0.01307    0.00045
 48 H    -0.00925    0.00811   -0.00118
 49 H    -0.01430   -0.00230   -0.01235
 50 H     0.00703   -0.00339    0.03018
 51 H    -0.00678   -0.01189   -0.01309
 52 H    -0.14991    0.29516   -0.10031
 53 H    -0.00765   -0.00154    0.00356
 54 H     0.00260   -0.00337    0.00455
 55 H     0.00269   -0.00290    0.03385
 56 H     0.01062   -0.01733    0.01629
 57 H    -0.00534   -0.00079    0.00854
 58 H    -0.00225   -0.00945    0.00102
 59 H     0.00630   -0.00826    0.00449
 60 H    -0.00006   -0.00913    0.00061
 61 H    -0.00401   -0.00374    0.00157
 62 H    -0.00193   -0.00697   -0.00372
 63 H    -0.00415   -0.01671   -0.00299
 64 H    -0.00086   -0.02039    0.00142
 65 O     0.00749   -0.01587    0.00704
 66 O     0.00826    0.00477   -0.01218
 67 O     0.00010    0.00643    0.00266
 68 O    -0.00430    0.00002    0.04159
 69 O    -0.00877   -0.00171   -0.00315
 70 O     0.00340    0.00486    0.00524
 71 O     0.00427   -0.00706    0.00730
 72 O    -0.00563   -0.01695   -0.00079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188858    1.473071   14.191579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478162    3.692461   14.183026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756029    1.473809   14.193997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032936    3.702570   14.216400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368154    4.427980   16.281166    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069315    2.187729   16.286246    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812443    4.409747   16.353694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492640    2.177433   16.282757    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756974    5.918130   14.202216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039804    8.148133   14.191548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324693    5.919827   14.195341    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606978    8.149253   14.190143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624089    6.662874   16.277311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342161    8.887811   16.286521    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074123    6.666638   16.283009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326879    1.471733   14.185169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634198    3.704695   14.209278    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.224908    4.417010   16.328227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630902    2.196680   16.275443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185263    5.920633   14.192601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468344    8.126054   14.207478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766664    8.868430   16.271465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491833    6.626974   16.345315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200182    8.869691   16.271089    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296076    1.226057   20.047958    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050912    2.080828   19.115157    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870133    2.072265   20.985921    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930938    4.275940   20.000958    ( 0.0000,  0.0000,  0.0000)
  52 H      2.521334    4.798708   17.335500    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632539    3.577491   20.091969    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982671    4.675031   19.029922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515636    1.286792   20.869479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251755    3.443345   20.322869    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441984    5.909564   20.785772    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738048    6.668642   20.966132    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793903    8.710531   20.041059    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002600    8.859810   19.034341    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603571    7.822669   20.454125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969333    8.468122   18.975820    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700319    5.634995   20.453984    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614328    7.234595   20.557541    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474922    2.108380   20.004461    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903004    4.229701   19.775392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097708    8.686859   19.930898    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905776    2.135811   21.223939    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046757    6.785544   21.070646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815200    8.724447   19.993565    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104545    4.471925   19.989128    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163609    6.448315   20.831737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:56  -5.49   +inf  -266.321301    3             
iter:   2  09:01:01  -6.47  -4.09  -266.321175    2             
iter:   3  09:02:06  -6.98  -4.18  -266.321099    2             
iter:   4  09:03:10  -6.46  -4.33  -266.321041    2             
iter:   5  09:04:15  -7.19  -4.56  -266.321043    2             
iter:   6  09:05:20  -7.25  -4.72  -266.321033    2             
iter:   7  09:06:25  -7.28  -4.86  -266.321033    2             
iter:   8  09:07:31  -8.20  -4.93  -266.321031    2             

Converged after 8 iterations.

Dipole moment: (26.139676, 29.457203, -1.131149) |e|*Ang

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

Kinetic:       -608.338608
Potential:     +456.297467
External:        +0.000000
XC:            -124.910185
Entropy (-ST):   -0.539828
Local:          +10.900209
--------------------------
Free energy:   -266.590946
Extrapolated:  -266.321031

Fermi level: -3.25519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53374    0.23547
  0   295     -3.42216    0.21038
  0   296     -3.37248    0.19092
  0   297     -3.27338    0.13633

  1   294     -3.65121    0.24532
  1   295     -3.55698    0.23834
  1   296     -3.48574    0.22733
  1   297     -3.37679    0.19284



Forces in eV/Ang:
  0 Cu    0.01356   -0.00172    0.03759
  1 Cu   -0.00073   -0.01011    0.03837
  2 Cu   -0.01136   -0.00131    0.03607
  3 Cu   -0.00142    0.00048    0.04523
  4 Cu    0.05434   -0.01429   -0.06669
  5 Cu    0.02052   -0.03478    0.01305
  6 Cu    0.01692    0.03355    0.07193
  7 Cu    0.00531   -0.00682   -0.02199
  8 Cu    0.00120   -0.00434   -0.00474
  9 Cu    0.00187   -0.00487   -0.00022
 10 Cu    0.00228   -0.00536   -0.00101
 11 Cu   -0.00573   -0.00412    0.00451
 12 Cu   -0.01436   -0.00995   -0.00584
 13 Cu   -0.00528   -0.01110   -0.00243
 14 Cu   -0.00553   -0.01912    0.01797
 15 Cu   -0.00614   -0.02585   -0.02060
 16 Cu    0.00367    0.00122    0.02492
 17 Cu    0.00457    0.01100    0.03270
 18 Cu   -0.00083   -0.00144    0.05285
 19 Cu   -0.00222    0.01321    0.03970
 20 Cu    0.01520   -0.00695   -0.01864
 21 Cu    0.02408   -0.02432   -0.01878
 22 Cu   -0.00349   -0.01584   -0.03376
 23 Cu    0.00251   -0.00442    0.00105
 24 Cu    0.00330   -0.00372    0.00084
 25 Cu    0.00236   -0.00172   -0.00252
 26 Cu    0.00352   -0.00111   -0.00073
 27 Cu   -0.00711   -0.00267   -0.00728
 28 Cu    0.00150   -0.00532   -0.00242
 29 Cu   -0.00122   -0.00898   -0.00050
 30 Cu   -0.00156    0.00076    0.05976
 31 Cu    0.00214   -0.00578    0.03814
 32 Cu    0.02904   -0.00282   -0.03022
 33 Cu   -0.00489   -0.01607   -0.06692
 34 Cu    0.00018   -0.00562   -0.00347
 35 Cu   -0.00333   -0.00336   -0.00561
 36 Cu   -0.04572   -0.01140   -0.04226
 37 Cu   -0.00090   -0.00963   -0.00917
 38 Cu   -0.00241   -0.00207    0.05634
 39 Cu   -0.00188    0.00737    0.05040
 40 Cu    0.01640    0.00455   -0.05173
 41 Cu    0.01127   -0.00656   -0.03293
 42 Cu    0.02532    0.00571   -0.02352
 43 Cu   -0.00095    0.00152   -0.01236
 44 Cu    0.00344   -0.00852    0.00613
 45 Cu    0.00145   -0.01273   -0.00015
 46 Cu   -0.00202   -0.03663    0.02039
 47 Cu    0.00283   -0.01303   -0.00197
 48 H    -0.01620    0.01843   -0.00214
 49 H    -0.03627   -0.00386   -0.05680
 50 H     0.01086   -0.00264    0.02779
 51 H    -0.00297   -0.01246   -0.01400
 52 H    -0.14909    0.29480   -0.09798
 53 H    -0.00722   -0.00239    0.00296
 54 H     0.00294   -0.00526    0.01116
 55 H     0.00658    0.00568    0.03688
 56 H     0.00752   -0.00801    0.01173
 57 H    -0.00310   -0.00469    0.00687
 58 H    -0.00189   -0.00876    0.00104
 59 H     0.00471   -0.00808    0.00411
 60 H    -0.00006   -0.00899    0.00395
 61 H    -0.00402   -0.00277    0.00136
 62 H    -0.00178   -0.00695   -0.00547
 63 H    -0.00482   -0.01829   -0.00398
 64 H    -0.00252   -0.01802    0.00067
 65 O     0.03993   -0.02538    0.05947
 66 O     0.00878   -0.00312   -0.00020
 67 O    -0.00109    0.00526    0.00609
 68 O    -0.01461   -0.00951    0.04038
 69 O    -0.01155    0.00329   -0.00280
 70 O     0.00589    0.01028    0.00298
 71 O     0.00430   -0.00559   -0.00130
 72 O    -0.00195   -0.01850    0.00023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188990    1.473254   14.191632    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.478044    3.692507   14.182794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756005    1.473910   14.194111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032720    3.702560   14.216405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.367317    4.428056   16.280960    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069234    2.187695   16.286253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811787    4.409578   16.353868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492470    2.177835   16.283103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757052    5.918071   14.202393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039956    8.148204   14.191577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324747    5.919879   14.195291    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607113    8.149412   14.190127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623819    6.662960   16.277219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342160    8.887776   16.286548    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073801    6.666644   16.283000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326837    1.471719   14.185089    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633799    3.704637   14.208916    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.223888    4.417029   16.327221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630534    2.196535   16.275034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185164    5.920716   14.192327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468503    8.126226   14.207338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766640    8.868630   16.271502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491377    6.627162   16.344562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200300    8.869918   16.270996    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295960    1.226050   20.047648    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051072    2.080588   19.114243    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870354    2.071990   20.985679    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930288    4.275584   20.000804    ( 0.0000,  0.0000,  0.0000)
  52 H      2.519797    4.795824   17.334907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631626    3.577365   20.092184    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982848    4.674904   19.030417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515735    1.286570   20.869329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251583    3.442476   20.321545    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441636    5.909417   20.786313    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737710    6.668133   20.966232    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794137    8.709794   20.041263    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002236    8.858525   19.033959    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603416    7.822542   20.454083    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969191    8.467770   18.975689    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699987    5.634131   20.453853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614226    7.233593   20.557546    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475017    2.107827   20.004474    ( 0.0000,  0.0000,  0.0000)
  66 O      3.902416    4.229568   19.774479    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097738    8.686768   19.930849    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905619    2.135889   21.223251    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046267    6.785479   21.070698    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815368    8.723754   19.993386    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104148    4.471600   19.989651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163245    6.447287   20.831948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:34  -5.30   +inf  -266.321180    3             
iter:   2  09:13:39  -6.08  -3.92  -266.320853    3             
iter:   3  09:14:44  -6.75  -4.06  -266.320708    2             
iter:   4  09:15:49  -6.57  -4.30  -266.320637    2             
iter:   5  09:16:54  -6.64  -4.49  -266.320661    2             
iter:   6  09:17:59  -7.38  -4.73  -266.320645    2             
iter:   7  09:19:04  -7.07  -4.77  -266.320630    2             
iter:   8  09:20:09  -8.24  -4.93  -266.320628    2             

Converged after 8 iterations.

Dipole moment: (26.195724, 29.485357, -1.131744) |e|*Ang

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

Kinetic:       -608.323954
Potential:     +456.281916
External:        +0.000000
XC:            -124.904830
Entropy (-ST):   -0.539815
Local:          +10.896146
--------------------------
Free energy:   -266.590536
Extrapolated:  -266.320628

Fermi level: -3.25495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53351    0.23547
  0   295     -3.42183    0.21036
  0   296     -3.37221    0.19091
  0   297     -3.27316    0.13635

  1   294     -3.65074    0.24531
  1   295     -3.55686    0.23836
  1   296     -3.48548    0.22733
  1   297     -3.37652    0.19283



Forces in eV/Ang:
  0 Cu    0.01340   -0.00108    0.04095
  1 Cu   -0.00031   -0.00976    0.04072
  2 Cu   -0.01195   -0.00086    0.03867
  3 Cu   -0.00191    0.00071    0.04765
  4 Cu    0.05449   -0.01423   -0.06709
  5 Cu    0.02061   -0.03502    0.01311
  6 Cu    0.01608    0.03355    0.07041
  7 Cu    0.00497   -0.00726   -0.02154
  8 Cu    0.00104   -0.00504   -0.00485
  9 Cu    0.00180   -0.00443    0.00002
 10 Cu    0.00208   -0.00634   -0.00146
 11 Cu   -0.00574   -0.00382    0.00377
 12 Cu   -0.01147   -0.01091   -0.00091
 13 Cu   -0.00438   -0.01111    0.00180
 14 Cu   -0.00388   -0.01660    0.01993
 15 Cu   -0.00721   -0.02749   -0.01901
 16 Cu    0.00416    0.00075    0.02739
 17 Cu    0.00466    0.01081    0.03549
 18 Cu   -0.00086   -0.00182    0.05602
 19 Cu   -0.00165    0.01288    0.04333
 20 Cu    0.01508   -0.00694   -0.01811
 21 Cu    0.02356   -0.02379   -0.01821
 22 Cu   -0.00373   -0.01517   -0.03503
 23 Cu    0.00206   -0.00334   -0.00074
 24 Cu    0.00211   -0.00431    0.00006
 25 Cu    0.00116   -0.00117   -0.00298
 26 Cu    0.00301   -0.00145   -0.00136
 27 Cu   -0.00638   -0.00352   -0.00420
 28 Cu    0.00100   -0.00455    0.00065
 29 Cu   -0.00214   -0.00932    0.00204
 30 Cu   -0.00085    0.00114    0.06246
 31 Cu    0.00221   -0.00573    0.03998
 32 Cu    0.02931   -0.00321   -0.03072
 33 Cu   -0.00468   -0.01633   -0.06823
 34 Cu   -0.00042   -0.00603   -0.00329
 35 Cu   -0.00277   -0.00303   -0.00433
 36 Cu   -0.04679   -0.01110   -0.03849
 37 Cu   -0.00079   -0.00788   -0.00225
 38 Cu   -0.00285   -0.00250    0.05865
 39 Cu   -0.00253    0.00709    0.05393
 40 Cu    0.01666    0.00481   -0.05194
 41 Cu    0.01153   -0.00715   -0.03134
 42 Cu    0.02617    0.00655   -0.02351
 43 Cu   -0.00011    0.00170   -0.01202
 44 Cu    0.00385   -0.00897    0.00520
 45 Cu    0.00135   -0.01322    0.00154
 46 Cu   -0.00117   -0.03684    0.02382
 47 Cu    0.00216   -0.01281    0.00173
 48 H    -0.00684    0.00325   -0.00061
 49 H    -0.02134   -0.00331   -0.02573
 50 H     0.00004   -0.00124    0.02926
 51 H     0.00533   -0.01317   -0.01580
 52 H    -0.14895    0.29385   -0.09463
 53 H    -0.00523   -0.00159    0.00296
 54 H     0.00267   -0.00560    0.01147
 55 H     0.00564    0.00448    0.03555
 56 H     0.00225    0.00482    0.00412
 57 H    -0.00246   -0.00477    0.00659
 58 H    -0.00519   -0.00816    0.00056
 59 H     0.00349   -0.00783    0.00391
 60 H     0.00036   -0.00936    0.00468
 61 H    -0.00324    0.00010    0.00023
 62 H    -0.00039   -0.00525    0.00135
 63 H    -0.00550   -0.01989   -0.00450
 64 H    -0.00391   -0.01636    0.00023
 65 O     0.01351   -0.00829    0.02720
 66 O     0.00710   -0.01501    0.01291
 67 O    -0.00228   -0.00367    0.00056
 68 O    -0.00315   -0.00941    0.04044
 69 O    -0.00820    0.00374   -0.00296
 70 O     0.00688    0.01310    0.00343
 71 O     0.00388   -0.00580   -0.00288
 72 O     0.00041   -0.02079    0.00046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189163    1.473465   14.191696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477899    3.692565   14.182523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755955    1.474030   14.194270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032438    3.702547   14.216394    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.366418    4.428114   16.280758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069141    2.187640   16.286294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811105    4.409502   16.354105    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492248    2.178258   16.283532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757129    5.918014   14.202548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040121    8.148282   14.191582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324780    5.919976   14.195202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607261    8.149601   14.190084    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623520    6.663052   16.277126    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342147    8.887749   16.286591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.073368    6.666641   16.283011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326762    1.471684   14.184983    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633357    3.704586   14.208528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.222575    4.417078   16.326032    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630118    2.196432   16.274633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185061    5.920818   14.191997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468693    8.126437   14.207120    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766613    8.868896   16.271533    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490872    6.627328   16.343762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200414    8.870230   16.270922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295781    1.226089   20.047319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051073    2.080291   19.112737    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870570    2.071696   20.985324    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929559    4.275128   20.000527    ( 0.0000,  0.0000,  0.0000)
  52 H      2.517707    4.792145   17.334089    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630583    3.577210   20.092431    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983047    4.674704   19.031116    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515886    1.286367   20.869156    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251327    3.441648   20.319856    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441230    5.909198   20.786955    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737293    6.667524   20.966355    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794390    8.708879   20.041493    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001802    8.856911   19.033551    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603210    7.822417   20.454030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969046    8.467335   18.975558    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699555    5.632997   20.453633    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614067    7.232367   20.557538    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475405    2.107121   20.004897    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901731    4.229351   19.773742    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097737    8.686614   19.930787    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905336    2.135867   21.222302    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045649    6.785501   21.070703    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815618    8.723241   19.993182    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103741    4.471200   19.990136    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162894    6.445961   20.832173    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:08  -5.11   +inf  -266.321357    3             
iter:   2  09:25:13  -5.45  -3.65  -266.320853    3             
iter:   3  09:26:17  -6.24  -3.75  -266.320117    2             
iter:   4  09:27:22  -6.28  -4.19  -266.320024    3             
iter:   5  09:28:27  -6.64  -4.39  -266.320052    2             
iter:   6  09:29:32  -7.11  -4.43  -266.320028    2             
iter:   7  09:30:37  -6.88  -4.69  -266.320018    2             
iter:   8  09:31:42  -8.08  -4.86  -266.320012    2             

Converged after 8 iterations.

Dipole moment: (26.264207, 29.510759, -1.130505) |e|*Ang

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

Kinetic:       -608.341816
Potential:     +456.291745
External:        +0.000000
XC:            -124.895520
Entropy (-ST):   -0.539800
Local:          +10.895480
--------------------------
Free energy:   -266.589912
Extrapolated:  -266.320012

Fermi level: -3.25484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53349    0.23548
  0   295     -3.42173    0.21036
  0   296     -3.37206    0.19088
  0   297     -3.27318    0.13643

  1   294     -3.65027    0.24530
  1   295     -3.55690    0.23837
  1   296     -3.48537    0.22733
  1   297     -3.37640    0.19282



Forces in eV/Ang:
  0 Cu    0.01366   -0.00186    0.03688
  1 Cu   -0.00094   -0.01031    0.03769
  2 Cu   -0.01121   -0.00133    0.03538
  3 Cu   -0.00124    0.00031    0.04465
  4 Cu    0.05446   -0.01488   -0.06732
  5 Cu    0.02068   -0.03411    0.01276
  6 Cu    0.01591    0.03333    0.07035
  7 Cu    0.00471   -0.00675   -0.02198
  8 Cu    0.00032   -0.00509   -0.00576
  9 Cu    0.00192   -0.00498    0.00053
 10 Cu    0.00166   -0.00556   -0.00170
 11 Cu   -0.00584   -0.00416    0.00352
 12 Cu   -0.01180   -0.00970   -0.00478
 13 Cu   -0.00564   -0.01043   -0.00226
 14 Cu   -0.00379   -0.01438    0.01651
 15 Cu   -0.00661   -0.02836   -0.02475
 16 Cu    0.00365    0.00145    0.02421
 17 Cu    0.00449    0.01102    0.03184
 18 Cu   -0.00091   -0.00127    0.05216
 19 Cu   -0.00237    0.01333    0.03888
 20 Cu    0.01527   -0.00659   -0.01891
 21 Cu    0.02381   -0.02423   -0.01871
 22 Cu   -0.00396   -0.01566   -0.03598
 23 Cu    0.00126   -0.00374    0.00011
 24 Cu    0.00205   -0.00414    0.00070
 25 Cu    0.00122   -0.00129   -0.00213
 26 Cu    0.00303   -0.00163   -0.00059
 27 Cu   -0.00623   -0.00261   -0.00742
 28 Cu    0.00111   -0.00615   -0.00253
 29 Cu   -0.00267   -0.00941   -0.00015
 30 Cu   -0.00182    0.00056    0.05922
 31 Cu    0.00218   -0.00577    0.03764
 32 Cu    0.02947   -0.00239   -0.03041
 33 Cu   -0.00506   -0.01670   -0.06831
 34 Cu   -0.00034   -0.00578   -0.00444
 35 Cu   -0.00223   -0.00291   -0.00503
 36 Cu   -0.04376   -0.00966   -0.04067
 37 Cu   -0.00065   -0.00832   -0.00470
 38 Cu   -0.00229   -0.00191    0.05546
 39 Cu   -0.00165    0.00733    0.04952
 40 Cu    0.01643    0.00525   -0.05305
 41 Cu    0.01202   -0.00698   -0.03286
 42 Cu    0.02624    0.00627   -0.02488
 43 Cu   -0.00057    0.00199   -0.01089
 44 Cu    0.00245   -0.00906    0.00660
 45 Cu    0.00031   -0.01509   -0.00183
 46 Cu   -0.00064   -0.03666    0.02278
 47 Cu    0.00157   -0.01511   -0.00147
 48 H     0.00894   -0.02133    0.00231
 49 H     0.01425   -0.00141    0.04918
 50 H    -0.01406   -0.00021    0.03199
 51 H     0.01020   -0.01411   -0.01616
 52 H    -0.14610    0.29320   -0.09085
 53 H    -0.00218   -0.00094    0.00319
 54 H     0.00085   -0.00340    0.00150
 55 H     0.00103   -0.00512    0.03064
 56 H     0.00031    0.00817    0.00406
 57 H    -0.00345   -0.00015    0.00748
 58 H    -0.00948   -0.00702   -0.00021
 59 H     0.00437   -0.00699    0.00351
 60 H     0.00181   -0.00903    0.00129
 61 H    -0.00259    0.00317   -0.00126
 62 H     0.00104   -0.00376    0.00742
 63 H    -0.00488   -0.01962   -0.00399
 64 H    -0.00260   -0.01723    0.00110
 65 O    -0.04243    0.01956   -0.05252
 66 O     0.00421   -0.01640    0.01761
 67 O    -0.00228   -0.01259   -0.00500
 68 O     0.01728   -0.00115    0.04492
 69 O    -0.00201   -0.00253   -0.00349
 70 O     0.00380    0.01126    0.00803
 71 O     0.00389   -0.00788    0.00601
 72 O    -0.00221   -0.02068   -0.00244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189378    1.473714   14.191758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477733    3.692626   14.182219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755865    1.474190   14.194481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032080    3.702522   14.216361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.365442    4.428175   16.280481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069011    2.187576   16.286291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.810406    4.409589   16.354367    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491985    2.178704   16.283964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757191    5.917950   14.202702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040301    8.148373   14.191574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324793    5.920129   14.195083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607427    8.149821   14.190024    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623194    6.663173   16.276962    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342129    8.887700   16.286585    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072798    6.666624   16.283001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326653    1.471630   14.184819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632875    3.704543   14.208091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.220951    4.417192   16.324555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629651    2.196367   16.274189    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184945    5.920951   14.191621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468893    8.126690   14.206840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766562    8.869206   16.271486    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490324    6.627458   16.342900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200518    8.870599   16.270806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295858    1.225666   20.047031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051636    2.079966   19.112094    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870489    2.071399   20.984880    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928842    4.274530   20.000070    ( 0.0000,  0.0000,  0.0000)
  52 H      2.514927    4.787474   17.332977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629457    3.577034   20.092720    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983232    4.674463   19.031851    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515995    1.285967   20.868837    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250934    3.440942   20.317728    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440733    5.908991   20.787739    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736689    6.666817   20.966486    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794684    8.707769   20.041746    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001314    8.854900   19.033038    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602955    7.822357   20.453934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968925    8.466830   18.975554    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699019    5.631545   20.453310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613865    7.230852   20.557532    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474971    2.106819   20.004135    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900874    4.229011   19.773308    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097695    8.686195   19.930594    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905322    2.135919   21.221027    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045005    6.785495   21.070642    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815899    8.722902   19.993048    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103326    4.470668   19.990763    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162503    6.444276   20.832353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:36  -4.96   +inf  -266.320842    2             
iter:   2  09:35:41  -5.47  -3.65  -266.320115    2             
iter:   3  09:36:46  -6.21  -3.78  -266.319460    2             
iter:   4  09:37:51  -6.03  -4.15  -266.319325    2             
iter:   5  09:38:55  -6.67  -4.37  -266.319338    2             
iter:   6  09:40:00  -6.99  -4.43  -266.319306    2             
iter:   7  09:41:05  -6.83  -4.68  -266.319301    2             
iter:   8  09:42:11  -7.97  -4.82  -266.319305    2             

Converged after 8 iterations.

Dipole moment: (26.331236, 29.540207, -1.131717) |e|*Ang

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

Kinetic:       -608.342979
Potential:     +456.304751
External:        +0.000000
XC:            -124.911474
Entropy (-ST):   -0.539762
Local:          +10.900278
--------------------------
Free energy:   -266.589186
Extrapolated:  -266.319305

Fermi level: -3.25484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53356    0.23550
  0   295     -3.42164    0.21033
  0   296     -3.37204    0.19088
  0   297     -3.27319    0.13644

  1   294     -3.64993    0.24528
  1   295     -3.55712    0.23840
  1   296     -3.48541    0.22734
  1   297     -3.37631    0.19278



Forces in eV/Ang:
  0 Cu    0.01342   -0.00090    0.04166
  1 Cu   -0.00035   -0.00982    0.04103
  2 Cu   -0.01200   -0.00069    0.03912
  3 Cu   -0.00189    0.00060    0.04808
  4 Cu    0.05460   -0.01474   -0.06832
  5 Cu    0.02084   -0.03449    0.01217
  6 Cu    0.01499    0.03356    0.06833
  7 Cu    0.00407   -0.00732   -0.02191
  8 Cu   -0.00104   -0.00588   -0.00482
  9 Cu    0.00190   -0.00413    0.00154
 10 Cu    0.00202   -0.00679   -0.00205
 11 Cu   -0.00495   -0.00366    0.00403
 12 Cu   -0.00983   -0.01072    0.00039
 13 Cu   -0.00484   -0.01015    0.00180
 14 Cu   -0.00245   -0.01468    0.01864
 15 Cu   -0.00764   -0.02909   -0.02103
 16 Cu    0.00430    0.00073    0.02778
 17 Cu    0.00461    0.01078    0.03591
 18 Cu   -0.00093   -0.00185    0.05673
 19 Cu   -0.00154    0.01291    0.04403
 20 Cu    0.01521   -0.00669   -0.01879
 21 Cu    0.02319   -0.02362   -0.01827
 22 Cu   -0.00421   -0.01484   -0.03781
 23 Cu    0.00063   -0.00240   -0.00191
 24 Cu    0.00059   -0.00480    0.00031
 25 Cu    0.00008   -0.00144   -0.00198
 26 Cu    0.00251   -0.00193   -0.00043
 27 Cu   -0.00655   -0.00273   -0.00265
 28 Cu    0.00036   -0.00483    0.00132
 29 Cu   -0.00192   -0.00879    0.00439
 30 Cu   -0.00084    0.00110    0.06315
 31 Cu    0.00224   -0.00572    0.04027
 32 Cu    0.02990   -0.00285   -0.03138
 33 Cu   -0.00492   -0.01682   -0.07039
 34 Cu   -0.00048   -0.00555   -0.00213
 35 Cu   -0.00246   -0.00291   -0.00323
 36 Cu   -0.04463   -0.01153   -0.03599
 37 Cu   -0.00058   -0.00753   -0.00097
 38 Cu   -0.00291   -0.00254    0.05892
 39 Cu   -0.00258    0.00700    0.05463
 40 Cu    0.01682    0.00540   -0.05371
 41 Cu    0.01221   -0.00781   -0.03136
 42 Cu    0.02720    0.00743   -0.02510
 43 Cu    0.00031    0.00248   -0.01071
 44 Cu    0.00265   -0.01020    0.00634
 45 Cu    0.00055   -0.01536    0.00318
 46 Cu   -0.00031   -0.03472    0.02642
 47 Cu    0.00048   -0.01457    0.00289
 48 H     0.00298   -0.01144    0.00128
 49 H     0.00409   -0.00237    0.02801
 50 H    -0.00534   -0.00095    0.02877
 51 H     0.00411   -0.01542   -0.01325
 52 H    -0.14331    0.29157   -0.08530
 53 H    -0.00095   -0.00255    0.00290
 54 H    -0.00032   -0.00251   -0.00327
 55 H     0.00120   -0.00497    0.02944
 56 H     0.00307   -0.00240    0.01406
 57 H    -0.00266    0.00081    0.00706
 58 H    -0.00908   -0.00577   -0.00076
 59 H     0.00620   -0.00563    0.00332
 60 H     0.00282   -0.00934    0.00080
 61 H    -0.00346    0.00286   -0.00177
 62 H     0.00042   -0.00542    0.00037
 63 H    -0.00407   -0.01937   -0.00321
 64 H     0.00011   -0.01986    0.00272
 65 O    -0.02160    0.00836   -0.02720
 66 O     0.00512   -0.00302    0.00324
 67 O    -0.00169   -0.00795    0.00211
 68 O     0.00711   -0.00357    0.05493
 69 O    -0.00331   -0.00525   -0.00261
 70 O    -0.00005    0.00756    0.00856
 71 O     0.00547   -0.00595    0.00768
 72 O    -0.00579   -0.01747   -0.00618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189617    1.473991   14.191849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477546    3.692714   14.181909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755736    1.474369   14.194754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031652    3.702496   14.216320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.364421    4.428214   16.280248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068865    2.187508   16.286346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809732    4.409873   16.354748    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491659    2.179177   16.284525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757221    5.917912   14.202809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040465    8.148465   14.191536    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324757    5.920346   14.194928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607607    8.150071   14.189946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622830    6.663335   16.276836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342090    8.887657   16.286620    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.072089    6.666612   16.283085    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326500    1.471560   14.184645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632342    3.704510   14.207634    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.218884    4.417335   16.322806    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629131    2.196369   16.273793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184841    5.921140   14.191187    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469114    8.126963   14.206481    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766492    8.869564   16.271476    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489737    6.627579   16.342079    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200594    8.871057   16.270753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296098    1.224930   20.046768    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052638    2.079581   19.111967    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870281    2.071073   20.984226    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927985    4.273722   19.999428    ( 0.0000,  0.0000,  0.0000)
  52 H      2.511240    4.781521   17.331490    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628267    3.576790   20.093055    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983365    4.674196   19.032503    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516051    1.285301   20.868286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250451    3.440119   20.315313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440143    5.908824   20.788692    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735859    6.666017   20.966613    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795076    8.706454   20.042024    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000783    8.852375   19.032386    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602619    7.822374   20.453771    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968818    8.466193   18.975525    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698371    5.629697   20.452867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613678    7.228902   20.557568    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474071    2.106727   20.002566    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899839    4.228876   19.772861    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097618    8.685568   19.930424    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905360    2.136027   21.219465    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044291    6.785382   21.070524    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816117    8.722675   19.993013    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102949    4.470023   19.991604    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161963    6.442223   20.832378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:09  -4.89   +inf  -266.319113    2             
iter:   2  09:47:14  -5.81  -3.78  -266.318758    2             
iter:   3  09:48:19  -6.50  -3.86  -266.318450    2             
iter:   4  09:49:24  -5.60  -4.08  -266.318358    1             
iter:   5  09:50:29  -6.66  -4.29  -266.318276    2             
iter:   6  09:51:34  -6.59  -4.45  -266.318258    2             
iter:   7  09:52:39  -6.89  -4.57  -266.318258    2             
iter:   8  09:53:44  -7.72  -4.67  -266.318261    2             

Converged after 8 iterations.

Dipole moment: (26.402063, 29.571194, -1.130096) |e|*Ang

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

Kinetic:       -608.261590
Potential:     +456.253554
External:        +0.000000
XC:            -124.941044
Entropy (-ST):   -0.539707
Local:          +10.900672
--------------------------
Free energy:   -266.588115
Extrapolated:  -266.318261

Fermi level: -3.25462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53344    0.23551
  0   295     -3.42147    0.21034
  0   296     -3.37177    0.19085
  0   297     -3.27310    0.13652

  1   294     -3.64917    0.24526
  1   295     -3.55713    0.23842
  1   296     -3.48520    0.22734
  1   297     -3.37605    0.19277



Forces in eV/Ang:
  0 Cu    0.01377   -0.00229    0.03622
  1 Cu   -0.00126   -0.01063    0.03692
  2 Cu   -0.01090   -0.00169    0.03484
  3 Cu   -0.00096    0.00004    0.04412
  4 Cu    0.05436   -0.01547   -0.06808
  5 Cu    0.02085   -0.03351    0.01207
  6 Cu    0.01517    0.03357    0.06912
  7 Cu    0.00375   -0.00683   -0.02207
  8 Cu   -0.00275   -0.00552   -0.00532
  9 Cu    0.00160   -0.00496    0.00257
 10 Cu    0.00197   -0.00580   -0.00214
 11 Cu   -0.00411   -0.00419    0.00459
 12 Cu   -0.01156   -0.00967   -0.00548
 13 Cu   -0.00760   -0.00899   -0.00259
 14 Cu   -0.00438   -0.01785    0.01490
 15 Cu   -0.00633   -0.02782   -0.02550
 16 Cu    0.00366    0.00195    0.02375
 17 Cu    0.00442    0.01111    0.03139
 18 Cu   -0.00110   -0.00081    0.05155
 19 Cu   -0.00257    0.01364    0.03803
 20 Cu    0.01577   -0.00633   -0.01952
 21 Cu    0.02379   -0.02413   -0.01862
 22 Cu   -0.00423   -0.01541   -0.03805
 23 Cu   -0.00012   -0.00324   -0.00124
 24 Cu    0.00115   -0.00400    0.00143
 25 Cu    0.00129   -0.00245   -0.00066
 26 Cu    0.00236   -0.00215    0.00056
 27 Cu   -0.00794   -0.00110   -0.00735
 28 Cu    0.00015   -0.00606   -0.00318
 29 Cu    0.00050   -0.00737    0.00067
 30 Cu   -0.00223   -0.00002    0.05893
 31 Cu    0.00222   -0.00574    0.03732
 32 Cu    0.03008   -0.00193   -0.03028
 33 Cu   -0.00564   -0.01679   -0.06952
 34 Cu    0.00012   -0.00469   -0.00209
 35 Cu   -0.00254   -0.00292   -0.00468
 36 Cu   -0.04061   -0.01331   -0.03849
 37 Cu   -0.00009   -0.00907   -0.00711
 38 Cu   -0.00207   -0.00141    0.05503
 39 Cu   -0.00138    0.00739    0.04885
 40 Cu    0.01635    0.00561   -0.05475
 41 Cu    0.01264   -0.00758   -0.03346
 42 Cu    0.02666    0.00715   -0.02652
 43 Cu   -0.00151    0.00249   -0.01052
 44 Cu    0.00043   -0.00995    0.00828
 45 Cu   -0.00011   -0.01556    0.00060
 46 Cu   -0.00148   -0.03257    0.02278
 47 Cu   -0.00046   -0.01618   -0.00150
 48 H    -0.01677    0.01918   -0.00264
 49 H    -0.03602   -0.00541   -0.05491
 50 H     0.01020   -0.00125    0.02311
 51 H    -0.00511   -0.01642   -0.00876
 52 H    -0.13618    0.28988   -0.07774
 53 H    -0.00027   -0.00448    0.00230
 54 H     0.00005   -0.00457    0.00534
 55 H     0.00599    0.00609    0.03196
 56 H     0.00469   -0.00900    0.02269
 57 H     0.00098   -0.00475    0.00450
 58 H    -0.00407   -0.00493   -0.00088
 59 H     0.00388   -0.00332    0.00392
 60 H     0.00286   -0.00951    0.00710
 61 H    -0.00509    0.00001   -0.00109
 62 H    -0.00041   -0.00662   -0.00527
 63 H    -0.00439   -0.02005   -0.00276
 64 H    -0.00158   -0.01659    0.00265
 65 O     0.04341   -0.02330    0.06476
 66 O     0.01249    0.00291   -0.00938
 67 O    -0.00143    0.00105    0.00840
 68 O    -0.01548   -0.01344    0.06247
 69 O    -0.01373   -0.00234    0.00146
 70 O     0.00216    0.00285    0.00256
 71 O     0.00482   -0.00224   -0.00378
 72 O    -0.00349   -0.01766   -0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189844    1.474316   14.191965    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477339    3.692810   14.181629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755563    1.474603   14.195102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031174    3.702454   14.216294    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.363292    4.428258   16.279893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068627    2.187473   16.286342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809037    4.410293   16.355201    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491313    2.179746   16.285142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757196    5.917877   14.202893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040633    8.148581   14.191499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324708    5.920610   14.194772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607806    8.150353   14.189878    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622385    6.663603   16.276608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342030    8.887586   16.286568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.071305    6.666652   16.283166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326322    1.471497   14.184458    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631746    3.704488   14.207102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.216384    4.417452   16.320620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628573    2.196397   16.273268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184700    5.921399   14.190685    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469296    8.127263   14.206098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766385    8.869972   16.271430    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489074    6.627730   16.341224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200624    8.871576   16.270644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295931    1.224757   20.046418    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052941    2.079036   19.109931    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870403    2.070695   20.983126    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926689    4.272641   19.998660    ( 0.0000,  0.0000,  0.0000)
  52 H      2.506559    4.774027   17.329589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627038    3.576408   20.093426    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983438    4.673839   19.033318    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516185    1.284631   20.867504    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249923    3.438969   20.312808    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439556    5.908531   20.789766    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734914    6.665128   20.966727    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795508    8.704971   20.042353    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000208    8.849236   19.031766    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602140    7.822393   20.453549    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968701    8.465366   18.975297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697582    5.627362   20.452283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613453    7.226538   20.557651    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474609    2.105919   20.002843    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898830    4.229174   19.772002    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097506    8.684972   19.930474    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904762    2.135922   21.217643    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043174    6.785231   21.070466    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816326    8.722425   19.992916    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102603    4.469361   19.992342    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161314    6.439728   20.832252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:59  -4.67   +inf  -266.318359    3             
iter:   2  10:02:04  -5.78  -3.72  -266.317482    3             
iter:   3  10:03:09  -6.26  -3.87  -266.317204    2             
iter:   4  10:04:14  -5.94  -4.00  -266.316995    3             
iter:   5  10:05:19  -6.01  -4.18  -266.317089    2             
iter:   6  10:06:24  -6.77  -4.35  -266.317020    2             
iter:   7  10:07:29  -6.42  -4.43  -266.316966    2             
iter:   8  10:08:34  -7.50  -4.61  -266.316953    2             

Converged after 8 iterations.

Dipole moment: (26.511031, 29.611867, -1.131298) |e|*Ang

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

Kinetic:       -608.132655
Potential:     +456.138043
External:        +0.000000
XC:            -124.943642
Entropy (-ST):   -0.539686
Local:          +10.891144
--------------------------
Free energy:   -266.586795
Extrapolated:  -266.316953

Fermi level: -3.25438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53311    0.23550
  0   295     -3.42120    0.21033
  0   296     -3.37154    0.19086
  0   297     -3.27298    0.13659

  1   294     -3.64830    0.24523
  1   295     -3.55711    0.23845
  1   296     -3.48501    0.22735
  1   297     -3.37570    0.19272



Forces in eV/Ang:
  0 Cu    0.01353   -0.00099    0.04170
  1 Cu   -0.00068   -0.01014    0.04107
  2 Cu   -0.01168   -0.00070    0.03914
  3 Cu   -0.00156    0.00029    0.04833
  4 Cu    0.05455   -0.01563   -0.06821
  5 Cu    0.02116   -0.03315    0.01222
  6 Cu    0.01380    0.03367    0.06714
  7 Cu    0.00277   -0.00693   -0.02124
  8 Cu   -0.00348   -0.00673   -0.00630
  9 Cu    0.00261   -0.00382    0.00154
 10 Cu    0.00209   -0.00733   -0.00444
 11 Cu   -0.00407   -0.00287    0.00320
 12 Cu   -0.01149   -0.00948   -0.00079
 13 Cu   -0.00570   -0.00846    0.00173
 14 Cu   -0.00605   -0.01494    0.01574
 15 Cu   -0.00716   -0.02872   -0.02590
 16 Cu    0.00432    0.00101    0.02796
 17 Cu    0.00446    0.01080    0.03579
 18 Cu   -0.00108   -0.00165    0.05686
 19 Cu   -0.00167    0.01319    0.04370
 20 Cu    0.01553   -0.00614   -0.01892
 21 Cu    0.02299   -0.02393   -0.01738
 22 Cu   -0.00489   -0.01485   -0.03982
 23 Cu   -0.00062   -0.00206   -0.00172
 24 Cu   -0.00079   -0.00488    0.00050
 25 Cu   -0.00073   -0.00264   -0.00105
 26 Cu    0.00164   -0.00232   -0.00037
 27 Cu   -0.00672   -0.00134   -0.00531
 28 Cu   -0.00041   -0.00484   -0.00040
 29 Cu   -0.00079   -0.00766    0.00098
 30 Cu   -0.00128    0.00080    0.06338
 31 Cu    0.00225   -0.00571    0.04056
 32 Cu    0.03060   -0.00199   -0.03090
 33 Cu   -0.00528   -0.01741   -0.07125
 34 Cu   -0.00038   -0.00475   -0.00228
 35 Cu   -0.00331   -0.00301   -0.00593
 36 Cu   -0.04055   -0.01218   -0.03725
 37 Cu   -0.00190   -0.00984    0.00176
 38 Cu   -0.00275   -0.00233    0.05888
 39 Cu   -0.00230    0.00702    0.05435
 40 Cu    0.01660    0.00625   -0.05531
 41 Cu    0.01317   -0.00833   -0.03127
 42 Cu    0.02809    0.00786   -0.02650
 43 Cu    0.00011    0.00313   -0.00985
 44 Cu    0.00105   -0.01080    0.00826
 45 Cu   -0.00114   -0.01812    0.00049
 46 Cu   -0.00112   -0.03142    0.02358
 47 Cu   -0.00063   -0.01755    0.00145
 48 H    -0.00190   -0.00398    0.00012
 49 H     0.00470   -0.00303    0.03098
 50 H    -0.01087    0.00120    0.02659
 51 H     0.00243   -0.01569   -0.00902
 52 H    -0.12767    0.28837   -0.06783
 53 H     0.00439   -0.00144    0.00229
 54 H    -0.00100   -0.00406    0.00331
 55 H     0.00212    0.00057    0.02710
 56 H     0.00077    0.00189    0.01882
 57 H    -0.00031   -0.00262    0.00453
 58 H    -0.00601   -0.00619   -0.00191
 59 H    -0.00038   -0.00083    0.00477
 60 H     0.00419   -0.00905    0.00691
 61 H    -0.00598   -0.00138   -0.00049
 62 H     0.00146   -0.00369    0.00859
 63 H    -0.00525   -0.01968   -0.00210
 64 H    -0.00514   -0.01264    0.00207
 65 O    -0.02030    0.00186   -0.02796
 66 O     0.00883   -0.01200    0.00004
 67 O     0.00107   -0.00556   -0.00936
 68 O     0.01242   -0.00699    0.06580
 69 O    -0.01127   -0.00414    0.00215
 70 O     0.00656   -0.00114    0.00327
 71 O     0.00253   -0.00559   -0.00300
 72 O     0.00061   -0.02140   -0.00252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190040    1.474658   14.192082    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477157    3.692962   14.181360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755347    1.474847   14.195467    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030643    3.702442   14.216241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362033    4.428314   16.279563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068355    2.187502   16.286441    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.808253    4.410981   16.355846    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490935    2.180439   16.285870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757091    5.917889   14.202945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040737    8.148695   14.191427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324581    5.920924   14.194600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608010    8.150669   14.189792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621890    6.664004   16.276327    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341932    8.887525   16.286511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.070399    6.666753   16.283254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.326101    1.471440   14.184249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631047    3.704472   14.206422    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213307    4.417570   16.317884    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627911    2.196424   16.272919    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184578    5.921774   14.190114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469459    8.127558   14.205695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766200    8.870348   16.271342    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488340    6.627931   16.340390    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200615    8.872122   16.270579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295825    1.224414   20.046066    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053899    2.078388   19.108744    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870147    2.070332   20.981570    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925140    4.271260   19.997671    ( 0.0000,  0.0000,  0.0000)
  52 H      2.500791    4.764592   17.327264    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625946    3.575970   20.093840    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983388    4.673394   19.034252    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516279    1.283734   20.866207    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249204    3.437845   20.310006    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438923    5.908165   20.790992    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733751    6.664078   20.966783    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795825    8.703371   20.042775    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999632    8.845355   19.031188    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601452    7.822367   20.453280    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968639    8.464417   18.975341    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696584    5.624440   20.451535    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613048    7.223805   20.557769    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474565    2.105171   20.001951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897734    4.229473   19.770959    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097444    8.684167   19.930138    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904414    2.135788   21.215498    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041651    6.784962   21.070506    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816682    8.721983   19.992775    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102216    4.468556   19.992976    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160680    6.436543   20.832045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:17  -4.65   +inf  -266.316266    3             
iter:   2  10:15:22  -5.54  -3.67  -266.315860    2             
iter:   3  10:16:27  -6.34  -3.73  -266.315336    2             
iter:   4  10:17:32  -5.68  -4.01  -266.315202    2             
iter:   5  10:18:36  -6.53  -4.21  -266.315129    2             
iter:   6  10:19:41  -6.55  -4.39  -266.315126    2             
iter:   7  10:20:46  -6.88  -4.51  -266.315116    2             
iter:   8  10:21:51  -7.62  -4.66  -266.315115    2             

Converged after 8 iterations.

Dipole moment: (26.649692, 29.668167, -1.130114) |e|*Ang

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

Kinetic:       -608.252863
Potential:     +456.255074
External:        +0.000000
XC:            -124.943009
Entropy (-ST):   -0.539636
Local:          +10.895501
--------------------------
Free energy:   -266.584933
Extrapolated:  -266.315115

Fermi level: -3.25452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53352    0.23553
  0   295     -3.42145    0.21037
  0   296     -3.37156    0.19081
  0   297     -3.27326    0.13668

  1   294     -3.64766    0.24519
  1   295     -3.55762    0.23849
  1   296     -3.48522    0.22736
  1   297     -3.37572    0.19266



Forces in eV/Ang:
  0 Cu    0.01379   -0.00237    0.03662
  1 Cu   -0.00147   -0.01106    0.03653
  2 Cu   -0.01059   -0.00173    0.03494
  3 Cu   -0.00073   -0.00040    0.04405
  4 Cu    0.05420   -0.01627   -0.06894
  5 Cu    0.02126   -0.03300    0.01157
  6 Cu    0.01384    0.03390    0.06666
  7 Cu    0.00210   -0.00722   -0.02194
  8 Cu   -0.00503   -0.00620   -0.00481
  9 Cu    0.00114   -0.00470    0.00280
 10 Cu    0.00205   -0.00720   -0.00339
 11 Cu   -0.00298   -0.00319    0.00471
 12 Cu   -0.01230   -0.00883   -0.00558
 13 Cu   -0.00764   -0.00853   -0.00134
 14 Cu   -0.01003   -0.01934    0.01332
 15 Cu   -0.00750   -0.02816   -0.02921
 16 Cu    0.00382    0.00212    0.02390
 17 Cu    0.00438    0.01123    0.03180
 18 Cu   -0.00139   -0.00054    0.05187
 19 Cu   -0.00269    0.01404    0.03832
 20 Cu    0.01605   -0.00586   -0.01982
 21 Cu    0.02340   -0.02361   -0.01814
 22 Cu   -0.00479   -0.01454   -0.04066
 23 Cu   -0.00090   -0.00248   -0.00114
 24 Cu    0.00008   -0.00390    0.00168
 25 Cu    0.00111   -0.00338    0.00050
 26 Cu    0.00072   -0.00254    0.00057
 27 Cu   -0.00892   -0.00070   -0.00852
 28 Cu   -0.00113   -0.00464   -0.00330
 29 Cu    0.00320   -0.00543   -0.00102
 30 Cu   -0.00257   -0.00031    0.05941
 31 Cu    0.00222   -0.00582    0.03723
 32 Cu    0.03089   -0.00176   -0.03054
 33 Cu   -0.00593   -0.01711   -0.07128
 34 Cu    0.00013   -0.00426   -0.00038
 35 Cu   -0.00345   -0.00291   -0.00610
 36 Cu   -0.03931   -0.01479   -0.04077
 37 Cu   -0.00146   -0.01151   -0.00428
 38 Cu   -0.00192   -0.00117    0.05508
 39 Cu   -0.00122    0.00749    0.04932
 40 Cu    0.01634    0.00635   -0.05693
 41 Cu    0.01337   -0.00824   -0.03349
 42 Cu    0.02742    0.00856   -0.02852
 43 Cu   -0.00273    0.00243   -0.00961
 44 Cu   -0.00088   -0.00971    0.00967
 45 Cu   -0.00111   -0.01621   -0.00003
 46 Cu   -0.00384   -0.02889    0.01945
 47 Cu   -0.00193   -0.01683   -0.00184
 48 H     0.00368   -0.01164    0.00081
 49 H     0.00097   -0.00335    0.02447
 50 H    -0.00985    0.00228    0.02655
 51 H     0.01485   -0.01300   -0.01124
 52 H    -0.11497    0.28649   -0.05574
 53 H     0.00711   -0.00264    0.00196
 54 H    -0.00301   -0.00143   -0.00802
 55 H     0.00283    0.00692    0.02795
 56 H    -0.00063    0.01028    0.01736
 57 H    -0.00388    0.00263    0.00496
 58 H    -0.01278   -0.00905   -0.00364
 59 H     0.00361    0.00200    0.00433
 60 H     0.00697   -0.00627   -0.00097
 61 H    -0.00514   -0.00149   -0.00071
 62 H     0.00017   -0.00686   -0.00581
 63 H    -0.00549   -0.01677   -0.00121
 64 H    -0.00168   -0.01792    0.00479
 65 O    -0.02114    0.01212   -0.01493
 66 O    -0.00478   -0.02594    0.01202
 67 O     0.00343   -0.00167    0.00876
 68 O     0.00697   -0.01367    0.07284
 69 O     0.00198   -0.00505    0.00055
 70 O    -0.00079   -0.00499    0.01390
 71 O     0.00473   -0.00734    0.00742
 72 O    -0.00446   -0.01448   -0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190148    1.475049   14.192279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476956    3.693147   14.181173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755085    1.475109   14.195910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030101    3.702452   14.216238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.360570    4.428417   16.279053    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067971    2.187614   16.286546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807177    4.411795   16.356717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490529    2.181359   16.286667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756885    5.917938   14.203006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040811    8.148853   14.191370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324452    5.921268   14.194481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608192    8.151021   14.189730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621243    6.664609   16.275832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341770    8.887493   16.286322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.069544    6.667034   16.283264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325858    1.471416   14.184102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.630216    3.704467   14.205545    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.209520    4.417563   16.314253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627158    2.196376   16.272519    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184359    5.922267   14.189460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469522    8.127894   14.205346    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765930    8.870771   16.271188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487403    6.628272   16.339443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200528    8.872741   16.270428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296056    1.223516   20.045744    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055492    2.077609   19.108307    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869468    2.070021   20.979388    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923849    4.269648   19.996238    ( 0.0000,  0.0000,  0.0000)
  52 H      2.494074    4.752670   17.324590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625161    3.575406   20.094288    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983075    4.672965   19.034818    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516368    1.282829   20.864245    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248206    3.437153   20.306701    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438074    5.907942   20.792428    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732013    6.662693   20.966686    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796170    8.701751   20.043292    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999185    8.840684   19.030321    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600549    7.822281   20.452948    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968587    8.463182   18.975075    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695314    5.620926   20.450606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612575    7.220373   20.558052    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473804    2.104956   20.000230    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895933    4.229184   19.770187    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097548    8.683283   19.930149    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904127    2.135293   21.213287    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040218    6.784507   21.070595    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816874    8.721108   19.993060    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101888    4.467506   19.993939    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159829    6.432814   20.831624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:11  -4.45   +inf  -266.314833    3             
iter:   2  10:31:16  -5.32  -3.54  -266.313706    3             
iter:   3  10:32:21  -6.06  -3.64  -266.312920    2             
iter:   4  10:33:26  -5.64  -3.87  -266.312652    2             
iter:   5  10:34:31  -6.17  -4.04  -266.312604    3             
iter:   6  10:35:36  -6.44  -4.24  -266.312563    2             
iter:   7  10:36:41  -6.34  -4.36  -266.312555    2             
iter:   8  10:37:46  -7.46  -4.54  -266.312549    2             

Converged after 8 iterations.

Dipole moment: (26.786420, 29.742233, -1.132304) |e|*Ang

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

Kinetic:       -608.024137
Potential:     +456.075791
External:        +0.000000
XC:            -124.991187
Entropy (-ST):   -0.539577
Local:          +10.896771
--------------------------
Free energy:   -266.582338
Extrapolated:  -266.312549

Fermi level: -3.25478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53385    0.23554
  0   295     -3.42160    0.21033
  0   296     -3.37183    0.19081
  0   297     -3.27359    0.13672

  1   294     -3.64697    0.24515
  1   295     -3.55833    0.23854
  1   296     -3.48554    0.22738
  1   297     -3.37583    0.19259



Forces in eV/Ang:
  0 Cu    0.01333   -0.00044    0.04341
  1 Cu   -0.00019   -0.01004    0.04137
  2 Cu   -0.01232   -0.00048    0.04015
  3 Cu   -0.00212    0.00013    0.04914
  4 Cu    0.05413   -0.01593   -0.06909
  5 Cu    0.02075   -0.03229    0.01132
  6 Cu    0.01240    0.03421    0.06339
  7 Cu    0.00148   -0.00700   -0.02137
  8 Cu   -0.00602   -0.00614   -0.00436
  9 Cu    0.00186   -0.00409    0.00095
 10 Cu    0.00205   -0.00769   -0.00514
 11 Cu   -0.00279   -0.00208    0.00513
 12 Cu   -0.01276   -0.01034    0.00232
 13 Cu   -0.00490   -0.00728    0.00390
 14 Cu   -0.00897   -0.02057    0.01326
 15 Cu   -0.00950   -0.02824   -0.02499
 16 Cu    0.00527    0.00102    0.02879
 17 Cu    0.00445    0.01061    0.03703
 18 Cu   -0.00128   -0.00177    0.05884
 19 Cu   -0.00060    0.01309    0.04543
 20 Cu    0.01651   -0.00605   -0.01972
 21 Cu    0.02265   -0.02355   -0.01688
 22 Cu   -0.00551   -0.01357   -0.04390
 23 Cu   -0.00073   -0.00255   -0.00125
 24 Cu   -0.00120   -0.00448   -0.00007
 25 Cu   -0.00097   -0.00509   -0.00061
 26 Cu   -0.00064   -0.00169   -0.00143
 27 Cu   -0.00746   -0.00365   -0.00020
 28 Cu   -0.00185   -0.00041    0.00303
 29 Cu    0.00167   -0.00788    0.00370
 30 Cu   -0.00048    0.00063    0.06488
 31 Cu    0.00234   -0.00564    0.04093
 32 Cu    0.03162   -0.00175   -0.03180
 33 Cu   -0.00537   -0.01763   -0.07355
 34 Cu    0.00020   -0.00291    0.00200
 35 Cu   -0.00490   -0.00449   -0.00491
 36 Cu   -0.03597   -0.01462   -0.03092
 37 Cu   -0.00375   -0.01100    0.00113
 38 Cu   -0.00349   -0.00227    0.05982
 39 Cu   -0.00337    0.00676    0.05634
 40 Cu    0.01601    0.00702   -0.05854
 41 Cu    0.01371   -0.00956   -0.03106
 42 Cu    0.02868    0.00907   -0.02872
 43 Cu   -0.00102    0.00140   -0.00934
 44 Cu   -0.00025   -0.01014    0.00808
 45 Cu   -0.00166   -0.01553    0.00732
 46 Cu   -0.00437   -0.02732    0.02244
 47 Cu   -0.00236   -0.01507    0.00597
 48 H    -0.01527    0.01839   -0.00195
 49 H    -0.03896   -0.00589   -0.06172
 50 H     0.00600    0.00165    0.02209
 51 H    -0.01354   -0.01146   -0.00327
 52 H    -0.10512    0.28126   -0.04209
 53 H     0.00341   -0.01043    0.00151
 54 H    -0.00197   -0.00680    0.01425
 55 H     0.00339    0.01030    0.02807
 56 H     0.00525   -0.00724    0.03148
 57 H    -0.00092   -0.00675    0.00143
 58 H    -0.00087   -0.01068   -0.00347
 59 H     0.00205    0.00323    0.00460
 60 H     0.00326   -0.01106    0.02157
 61 H    -0.00504   -0.00434    0.00190
 62 H     0.00268   -0.00308    0.00855
 63 H    -0.00511   -0.01396   -0.00042
 64 H    -0.00499   -0.01539    0.00445
 65 O     0.04648   -0.02481    0.07935
 66 O     0.01999   -0.01261   -0.01709
 67 O    -0.00495   -0.00107   -0.00836
 68 O    -0.00948   -0.01612    0.08061
 69 O    -0.01597    0.00590    0.00159
 70 O     0.00553   -0.00992   -0.01289
 71 O     0.00472    0.01004   -0.02227
 72 O    -0.00052   -0.01662   -0.00221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190114    1.475502   14.192595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476790    3.693412   14.180995    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754780    1.475361   14.196358    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029559    3.702547   14.216332    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358826    4.428500   16.278748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067613    2.187896   16.286958    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.805799    4.412669   16.357989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490011    2.182591   16.287855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756581    5.918021   14.203102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040789    8.149034   14.191243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.324226    5.921556   14.194370    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608292    8.151470   14.189596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620498    6.665314   16.275511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341511    8.887722   16.286309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.068681    6.667400   16.283431    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325603    1.471502   14.184157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.629151    3.704387   14.204483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204969    4.417409   16.309978    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626190    2.196263   16.272342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184122    5.922855   14.188710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469513    8.128247   14.205004    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765538    8.871267   16.271349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.486208    6.628807   16.338575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200360    8.873529   16.270588    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295709    1.223534   20.045312    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055739    2.076553   19.104260    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869101    2.069729   20.976185    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921382    4.267859   19.994622    ( 0.0000,  0.0000,  0.0000)
  52 H      2.486501    4.737660   17.321707    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624562    3.574287   20.094750    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982475    4.672286   19.036113    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516503    1.282115   20.861444    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247200    3.436087   20.303462    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437125    5.907394   20.793933    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730213    6.660814   20.966409    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796454    8.700162   20.043936    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998705    8.834830   19.030316    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599392    7.821973   20.452682    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968674    8.461814   18.975204    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693738    5.616856   20.449488    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611847    7.216231   20.558519    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475759    2.103437   20.002478    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894638    4.228919   19.768138    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097410    8.682335   19.929673    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903069    2.134162   21.211694    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037940    6.784402   21.070790    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817202    8.719436   19.992447    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101639    4.467078   19.993717    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158924    6.428312   20.831100    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:45:01  -4.16   +inf  -266.318322    3             
iter:   2  10:46:05  -4.60  -3.22  -266.314580    3             
iter:   3  10:47:10  -5.38  -3.32  -266.309530    2             
iter:   4  10:48:15  -5.17  -3.73  -266.308923    3             
iter:   5  10:49:20  -5.79  -3.91  -266.308893    2             
iter:   6  10:50:25  -6.02  -3.98  -266.308683    2             
iter:   7  10:51:30  -5.94  -4.26  -266.308675    2             
iter:   8  10:52:35  -7.06  -4.37  -266.308655    2             
iter:   9  10:53:40  -6.39  -4.39  -266.308602    2             
iter:  10  10:54:45  -7.94  -4.70  -266.308600    2             

Converged after 10 iterations.

Dipole moment: (27.013340, 29.823711, -1.131816) |e|*Ang

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

Kinetic:       -608.072853
Potential:     +456.105143
External:        +0.000000
XC:            -124.958482
Entropy (-ST):   -0.539534
Local:          +10.887359
--------------------------
Free energy:   -266.578367
Extrapolated:  -266.308600

Fermi level: -3.25524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53424    0.23553
  0   295     -3.42224    0.21039
  0   296     -3.37227    0.19080
  0   297     -3.27440    0.13693

  1   294     -3.64623    0.24509
  1   295     -3.55908    0.23857
  1   296     -3.48607    0.22739
  1   297     -3.37613    0.19252



Forces in eV/Ang:
  0 Cu    0.01364   -0.00108    0.03956
  1 Cu   -0.00114   -0.01057    0.03855
  2 Cu   -0.01112   -0.00062    0.03723
  3 Cu   -0.00116   -0.00014    0.04621
  4 Cu    0.05412   -0.01668   -0.06928
  5 Cu    0.02095   -0.03090    0.01112
  6 Cu    0.01161    0.03402    0.06235
  7 Cu    0.00067   -0.00590   -0.02154
  8 Cu   -0.00513   -0.00585   -0.00678
  9 Cu    0.00181   -0.00485   -0.00178
 10 Cu    0.00180   -0.00695   -0.00544
 11 Cu   -0.00480   -0.00197    0.00349
 12 Cu   -0.01751   -0.00557   -0.00676
 13 Cu   -0.00972   -0.00756   -0.00201
 14 Cu   -0.01362   -0.02192    0.00400
 15 Cu   -0.00822   -0.02742   -0.03372
 16 Cu    0.00459    0.00147    0.02615
 17 Cu    0.00422    0.01057    0.03386
 18 Cu   -0.00156   -0.00142    0.05515
 19 Cu   -0.00174    0.01355    0.04111
 20 Cu    0.01651   -0.00559   -0.02063
 21 Cu    0.02251   -0.02439   -0.01713
 22 Cu   -0.00592   -0.01421   -0.04555
 23 Cu   -0.00047   -0.00276    0.00084
 24 Cu   -0.00139   -0.00400    0.00127
 25 Cu   -0.00058   -0.00476   -0.00017
 26 Cu   -0.00142   -0.00245   -0.00145
 27 Cu   -0.00916   -0.00221   -0.00947
 28 Cu   -0.00418   -0.00524   -0.00320
 29 Cu    0.00142   -0.00550   -0.00492
 30 Cu   -0.00194    0.00029    0.06214
 31 Cu    0.00236   -0.00545    0.03893
 32 Cu    0.03162   -0.00003   -0.03137
 33 Cu   -0.00570   -0.01788   -0.07418
 34 Cu   -0.00157   -0.00330   -0.00270
 35 Cu   -0.00535   -0.00382   -0.00946
 36 Cu   -0.02655   -0.01197   -0.03480
 37 Cu   -0.00410   -0.01297   -0.00064
 38 Cu   -0.00250   -0.00199    0.05701
 39 Cu   -0.00200    0.00679    0.05223
 40 Cu    0.01603    0.00760   -0.06021
 41 Cu    0.01388   -0.00942   -0.03271
 42 Cu    0.02872    0.00885   -0.03099
 43 Cu   -0.00288    0.00118   -0.00955
 44 Cu   -0.00096   -0.00901    0.00924
 45 Cu   -0.00300   -0.01765   -0.00225
 46 Cu   -0.00555   -0.02370    0.01085
 47 Cu   -0.00086   -0.01876   -0.00240
 48 H     0.03023   -0.05033    0.00920
 49 H     0.07706    0.00469    0.18779
 50 H    -0.03010    0.00552    0.03560
 51 H     0.02782   -0.01000   -0.01132
 52 H    -0.09000    0.27749   -0.02520
 53 H     0.01999    0.01338   -0.00139
 54 H    -0.01064    0.00675   -0.04819
 55 H    -0.00617   -0.00390    0.02406
 56 H     0.00512   -0.00503    0.03474
 57 H    -0.00928    0.01422    0.00630
 58 H    -0.00730   -0.01040   -0.00406
 59 H     0.00673    0.00483    0.00202
 60 H     0.01324   -0.00178   -0.03060
 61 H    -0.00179    0.00096   -0.00046
 62 H     0.00053   -0.00703   -0.01221
 63 H    -0.00394   -0.01037    0.00109
 64 H    -0.00626   -0.01200    0.00534
 65 O    -0.13729    0.04836   -0.20418
 66 O    -0.02353   -0.02281    0.00573
 67 O    -0.00038   -0.01126    0.01676
 68 O     0.04211    0.00059    0.07196
 69 O     0.00404   -0.01646   -0.00535
 70 O    -0.00905   -0.01441    0.04948
 71 O    -0.00099   -0.03026    0.05055
 72 O    -0.00167   -0.01861   -0.00012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190000    1.476042   14.192907    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476680    3.693731   14.180685    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754427    1.475639   14.196799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028902    3.702743   14.216463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356495    4.428845   16.278144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067028    2.188355   16.287389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803827    4.413519   16.359329    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489472    2.184230   16.289067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756199    5.918122   14.203391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040664    8.149273   14.191120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323932    5.921805   14.194294    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608277    8.151990   14.189390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619562    6.666226   16.274842    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341037    8.887968   16.286131    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067806    6.667990   16.283279    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325244    1.471687   14.184174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627809    3.704259   14.202955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200003    4.417245   16.304676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624986    2.195975   16.272294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183769    5.923545   14.187834    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469400    8.128687   14.204758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764952    8.871712   16.271312    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484679    6.629696   16.337201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200227    8.874290   16.270609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297294    1.220699   20.045387    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061022    2.075806   19.110273    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867009    2.069679   20.972615    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920011    4.265971   19.992270    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478680    4.719136   17.318983    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625104    3.573899   20.095063    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981040    4.672111   19.034698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516173    1.280876   20.857495    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246189    3.434770   20.300412    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435602    5.907667   20.795793    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727979    6.658407   20.965901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796926    8.698684   20.044569    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998751    8.828223   19.028324    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598137    7.821716   20.452365    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968787    8.460089   18.974592    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691894    5.612380   20.448240    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610776    7.211509   20.559244    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470375    2.104601   19.993176    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891466    4.228120   19.765914    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097269    8.680750   19.930094    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904106    2.133162   21.210747    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035866    6.783425   21.070699    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816851    8.716656   19.994371    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101176    4.465069   19.996273    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157901    6.422841   20.830580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:23  -3.82   +inf  -266.310993    3             
iter:   2  11:01:28  -4.60  -3.18  -266.307144    3             
iter:   3  11:02:33  -5.35  -3.27  -266.302852    2             
iter:   4  11:03:37  -4.61  -3.50  -266.300862    3             
iter:   5  11:04:42  -5.38  -3.69  -266.299696    3             
iter:   6  11:05:47  -5.46  -3.83  -266.299708    2             
iter:   7  11:06:52  -5.90  -4.08  -266.299531    2             
iter:   8  11:07:57  -6.43  -4.21  -266.299476    2             
iter:   9  11:09:02  -6.82  -4.29  -266.299416    2             
iter:  10  11:10:07  -7.38  -4.42  -266.299415    2             
iter:  11  11:11:11  -6.71  -4.44  -266.299397    2             
iter:  12  11:12:16  -7.29  -4.55  -266.299395    2             
iter:  13  11:13:21  -7.81  -4.83  -266.299396    2             

Converged after 13 iterations.

Dipole moment: (27.200976, 29.936685, -1.131280) |e|*Ang

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

Kinetic:       -607.580310
Potential:     +455.742456
External:        +0.000000
XC:            -125.088074
Entropy (-ST):   -0.539445
Local:          +10.896253
--------------------------
Free energy:   -266.569119
Extrapolated:  -266.299396

Fermi level: -3.25437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53356    0.23556
  0   295     -3.42128    0.21037
  0   296     -3.37148    0.19084
  0   297     -3.27350    0.13692

  1   294     -3.64411    0.24503
  1   295     -3.55881    0.23864
  1   296     -3.48522    0.22740
  1   297     -3.37510    0.19246



Forces in eV/Ang:
  0 Cu    0.01384   -0.00108    0.03971
  1 Cu   -0.00146   -0.01081    0.03868
  2 Cu   -0.01094   -0.00054    0.03735
  3 Cu   -0.00083   -0.00030    0.04655
  4 Cu    0.05409   -0.01731   -0.06836
  5 Cu    0.02096   -0.02972    0.01224
  6 Cu    0.00987    0.03371    0.06081
  7 Cu   -0.00024   -0.00522   -0.02031
  8 Cu   -0.00446   -0.00592   -0.00683
  9 Cu    0.00052   -0.00459   -0.00349
 10 Cu    0.00095   -0.00708   -0.00590
 11 Cu   -0.00626   -0.00171    0.00351
 12 Cu   -0.01960   -0.00528   -0.00321
 13 Cu   -0.00919   -0.00697   -0.00032
 14 Cu   -0.01155   -0.02426   -0.00073
 15 Cu   -0.01132   -0.02563   -0.03080
 16 Cu    0.00451    0.00176    0.02623
 17 Cu    0.00394    0.01059    0.03355
 18 Cu   -0.00166   -0.00130    0.05538
 19 Cu   -0.00172    0.01372    0.04066
 20 Cu    0.01638   -0.00517   -0.02040
 21 Cu    0.02168   -0.02476   -0.01557
 22 Cu   -0.00654   -0.01384   -0.04734
 23 Cu   -0.00064   -0.00226    0.00310
 24 Cu   -0.00226   -0.00408    0.00199
 25 Cu   -0.00105   -0.00421    0.00032
 26 Cu   -0.00211   -0.00255   -0.00059
 27 Cu   -0.01069   -0.00297   -0.00553
 28 Cu   -0.00459   -0.00478    0.00050
 29 Cu    0.00007   -0.00627   -0.00179
 30 Cu   -0.00229    0.00002    0.06241
 31 Cu    0.00238   -0.00552    0.03919
 32 Cu    0.03176    0.00110   -0.03030
 33 Cu   -0.00512   -0.01860   -0.07467
 34 Cu   -0.00283   -0.00353   -0.00235
 35 Cu   -0.00619   -0.00364   -0.00847
 36 Cu   -0.02259   -0.01181   -0.02350
 37 Cu   -0.00578   -0.01202   -0.00601
 38 Cu   -0.00226   -0.00181    0.05696
 39 Cu   -0.00174    0.00672    0.05189
 40 Cu    0.01607    0.00861   -0.06068
 41 Cu    0.01392   -0.00961   -0.03131
 42 Cu    0.02945    0.00913   -0.03120
 43 Cu   -0.00345    0.00048   -0.00810
 44 Cu   -0.00095   -0.00839    0.00853
 45 Cu   -0.00218   -0.01723    0.00367
 46 Cu   -0.00649   -0.01857    0.00483
 47 Cu   -0.00395   -0.01784    0.00031
 48 H    -0.09902    0.14042   -0.01927
 49 H    -0.27143   -0.02325   -0.55896
 50 H     0.07103    0.00245    0.01461
 51 H    -0.04211   -0.00708    0.00995
 52 H    -0.07924    0.27244   -0.00677
 53 H    -0.02003   -0.04434    0.00246
 54 H     0.01234   -0.03348    0.13415
 55 H     0.01851    0.05385    0.05463
 56 H    -0.00631    0.01519    0.02735
 57 H     0.01158   -0.03083   -0.00830
 58 H     0.00408   -0.00972   -0.00287
 59 H    -0.01804    0.00297    0.00660
 60 H    -0.01224   -0.01416    0.11410
 61 H    -0.00613   -0.01010    0.00735
 62 H     0.00472    0.00507    0.02644
 63 H    -0.00599   -0.01419   -0.00235
 64 H     0.00108   -0.01895    0.01015
 65 O     0.39193   -0.15280    0.64447
 66 O     0.07535   -0.05220    0.00756
 67 O    -0.01553    0.01395   -0.02614
 68 O    -0.10076   -0.04989    0.06563
 69 O    -0.02909    0.03578    0.00608
 70 O     0.05057    0.01709   -0.11726
 71 O     0.01063    0.07847   -0.16002
 72 O    -0.00210    0.00005    0.00153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189996    1.476058   14.192905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476680    3.693746   14.180646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754412    1.475641   14.196792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028865    3.702764   14.216474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356364    4.428900   16.278125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066995    2.188395   16.287412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803740    4.413486   16.359323    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489438    2.184309   16.289106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756185    5.918129   14.203456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040639    8.149283   14.191129    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323917    5.921805   14.194305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608252    8.152004   14.189387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619513    6.666259   16.274816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340997    8.887977   16.286136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067790    6.668021   16.283252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325214    1.471704   14.184172    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627750    3.704252   14.202877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199943    4.417246   16.304582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624930    2.195954   16.272260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183743    5.923558   14.187823    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469384    8.128709   14.204772    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764927    8.871704   16.271336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484611    6.629800   16.337060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200207    8.874292   16.270609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296331    1.222122   20.045191    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058395    2.075580   19.104510    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867720    2.069696   20.972345    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919502    4.265983   19.992340    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478725    4.718475   17.319099    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624908    3.573446   20.095075    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981113    4.671797   19.036060    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516340    1.281383   20.857608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246073    3.434937   20.300373    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435710    5.907358   20.795710    ( 0.0000,  0.0000,  0.0000)
  58 H      6.728015    6.658317   20.965870    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796707    8.698685   20.044613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998587    8.827962   19.029441    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598073    7.821611   20.452437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968834    8.460150   18.974856    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691825    5.612266   20.448180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610791    7.211331   20.559345    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474419    2.103043   19.999710    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892151    4.227708   19.765885    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097113    8.680890   19.929818    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903041    2.132656   21.210892    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035566    6.783798   21.070761    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817338    8.716781   19.993130    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101259    4.465887   19.994631    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157875    6.422856   20.830596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:18  -4.38   +inf  -266.310638    3             
iter:   2  11:17:23  -4.89  -3.35  -266.308719    3             
iter:   3  11:18:28  -5.63  -3.43  -266.306212    2             
iter:   4  11:19:33  -5.18  -3.81  -266.305157    3             
iter:   5  11:20:38  -5.76  -3.86  -266.304888    3             
iter:   6  11:21:43  -5.89  -4.09  -266.304814    2             
iter:   7  11:22:48  -6.26  -4.29  -266.304712    2             
iter:   8  11:23:53  -6.93  -4.37  -266.304693    2             
iter:   9  11:24:58  -6.73  -4.50  -266.304722    2             
iter:  10  11:26:03  -7.90  -4.72  -266.304704    2             

Converged after 10 iterations.

Dipole moment: (27.254713, 29.939225, -1.132790) |e|*Ang

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

Kinetic:       -607.912599
Potential:     +455.993765
External:        +0.000000
XC:            -124.998113
Entropy (-ST):   -0.539464
Local:          +10.881974
--------------------------
Free energy:   -266.574437
Extrapolated:  -266.304704

Fermi level: -3.25604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53524    0.23556
  0   295     -3.42298    0.21037
  0   296     -3.37304    0.19079
  0   297     -3.27525    0.13697

  1   294     -3.64567    0.24502
  1   295     -3.56047    0.23863
  1   296     -3.48691    0.22740
  1   297     -3.37678    0.19246



Forces in eV/Ang:
  0 Cu    0.01380   -0.00134    0.03897
  1 Cu   -0.00152   -0.01086    0.03796
  2 Cu   -0.01084   -0.00081    0.03655
  3 Cu   -0.00081   -0.00040    0.04587
  4 Cu    0.05420   -0.01729   -0.06921
  5 Cu    0.02084   -0.02977    0.01137
  6 Cu    0.00986    0.03375    0.06022
  7 Cu   -0.00011   -0.00530   -0.02113
  8 Cu   -0.00540   -0.00539   -0.00678
  9 Cu   -0.00010   -0.00507   -0.00433
 10 Cu    0.00128   -0.00661   -0.00547
 11 Cu   -0.00583   -0.00240    0.00284
 12 Cu   -0.01991   -0.00331   -0.00462
 13 Cu   -0.01019   -0.00794   -0.00039
 14 Cu   -0.01341   -0.02442   -0.00239
 15 Cu   -0.01018   -0.02505   -0.03240
 16 Cu    0.00449    0.00207    0.02545
 17 Cu    0.00398    0.01058    0.03294
 18 Cu   -0.00170   -0.00104    0.05462
 19 Cu   -0.00179    0.01373    0.04007
 20 Cu    0.01636   -0.00514   -0.02139
 21 Cu    0.02177   -0.02461   -0.01670
 22 Cu   -0.00673   -0.01370   -0.04859
 23 Cu   -0.00043   -0.00259    0.00220
 24 Cu   -0.00154   -0.00323    0.00144
 25 Cu   -0.00075   -0.00477   -0.00033
 26 Cu   -0.00239   -0.00148   -0.00112
 27 Cu   -0.00978   -0.00335   -0.00725
 28 Cu   -0.00524   -0.00587    0.00004
 29 Cu   -0.00153   -0.00653   -0.00245
 30 Cu   -0.00233   -0.00026    0.06178
 31 Cu    0.00243   -0.00559    0.03853
 32 Cu    0.03171    0.00106   -0.03111
 33 Cu   -0.00530   -0.01869   -0.07568
 34 Cu   -0.00236   -0.00321   -0.00300
 35 Cu   -0.00632   -0.00432   -0.00826
 36 Cu   -0.01816   -0.01089   -0.02448
 37 Cu   -0.00664   -0.01241    0.00247
 38 Cu   -0.00221   -0.00154    0.05620
 39 Cu   -0.00170    0.00676    0.05123
 40 Cu    0.01588    0.00871   -0.06200
 41 Cu    0.01404   -0.00964   -0.03261
 42 Cu    0.02950    0.00928   -0.03247
 43 Cu   -0.00398   -0.00012   -0.00839
 44 Cu   -0.00138   -0.00777    0.00794
 45 Cu   -0.00349   -0.01828   -0.00024
 46 Cu   -0.00651   -0.01635    0.00356
 47 Cu   -0.00194   -0.01938   -0.00005
 48 H    -0.00657    0.00060    0.00166
 49 H    -0.00517   -0.00133    0.01546
 50 H     0.00137    0.00487    0.03488
 51 H     0.00424   -0.00879   -0.00016
 52 H    -0.07924    0.27286   -0.00678
 53 H     0.00684   -0.00332   -0.00094
 54 H    -0.00425   -0.00502    0.00348
 55 H    -0.00055    0.00988    0.03741
 56 H     0.00256   -0.00400    0.04076
 57 H     0.00052   -0.00281   -0.00056
 58 H    -0.00310   -0.00792   -0.00301
 59 H     0.00566    0.00370    0.00287
 60 H     0.00667    0.00011    0.01177
 61 H    -0.00285   -0.00248    0.00220
 62 H     0.00186    0.00025    0.00745
 63 H    -0.00251   -0.00854    0.00085
 64 H    -0.00273   -0.00985    0.00783
 65 O    -0.00936   -0.00860   -0.01423
 66 O     0.01456   -0.02988    0.00001
 67 O    -0.00203   -0.00746   -0.00478
 68 O     0.00431   -0.00536    0.05772
 69 O    -0.00477   -0.00125    0.00051
 70 O     0.00081   -0.00851    0.00179
 71 O     0.00448    0.00351   -0.00818
 72 O    -0.00457   -0.00970    0.00254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189972    1.476101   14.192901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476672    3.693773   14.180545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754383    1.475654   14.196783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028787    3.702804   14.216491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356058    4.429056   16.278061    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066903    2.188475   16.287466    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803513    4.413410   16.359288    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489377    2.184491   16.289170    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756156    5.918140   14.203595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040590    8.149319   14.191142    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323888    5.921799   14.194322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608190    8.152050   14.189371    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619413    6.666329   16.274733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340896    8.887985   16.286143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067733    6.668091   16.283182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325151    1.471747   14.184157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627612    3.704227   14.202702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199869    4.417262   16.304352    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624787    2.195902   16.272303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183678    5.923582   14.187796    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469341    8.128771   14.204796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764852    8.871673   16.271335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484455    6.630072   16.336717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200190    8.874279   16.270605    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295435    1.223400   20.045039    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056152    2.075374   19.099445    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868359    2.069770   20.972010    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919000    4.265988   19.992355    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478837    4.716931   17.319370    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624842    3.572989   20.095054    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981041    4.671483   19.037327    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516452    1.281922   20.857624    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245933    3.435043   20.300479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435802    5.907049   20.795629    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727995    6.658135   20.965797    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796543    8.698697   20.044661    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998480    8.827562   19.030543    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597974    7.821479   20.452529    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968902    8.460221   18.975187    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691716    5.612086   20.448087    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610769    7.211053   20.559544    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477998    2.101517   20.005344    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892851    4.227083   19.765708    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096948    8.680907   19.929492    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902090    2.132130   21.211105    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035222    6.784127   21.070822    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817746    8.716703   19.991980    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101364    4.466699   19.993020    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157782    6.422750   20.830647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:51  -4.54   +inf  -266.302338    3             
iter:   2  11:28:56  -5.88  -3.69  -266.301519    3             
iter:   3  11:30:01  -5.43  -3.79  -266.301106    3             
iter:   4  11:31:06  -5.43  -3.74  -266.300761    3             
iter:   5  11:32:11  -5.79  -3.79  -266.300235    3             
iter:   6  11:33:16  -5.83  -4.17  -266.300184    2             
iter:   7  11:34:21  -6.36  -4.35  -266.300107    2             
iter:   8  11:35:26  -6.95  -4.42  -266.300076    2             
iter:   9  11:36:31  -6.76  -4.51  -266.300079    2             
iter:  10  11:37:36  -8.00  -4.83  -266.300079    2             

Converged after 10 iterations.

Dipole moment: (27.312427, 29.950049, -1.134629) |e|*Ang

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

Kinetic:       -608.105278
Potential:     +456.129175
External:        +0.000000
XC:            -124.940372
Entropy (-ST):   -0.539487
Local:          +10.886140
--------------------------
Free energy:   -266.569823
Extrapolated:  -266.300079

Fermi level: -3.25737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53660    0.23557
  0   295     -3.42433    0.21038
  0   296     -3.37425    0.19074
  0   297     -3.27668    0.13704

  1   294     -3.64687    0.24502
  1   295     -3.56183    0.23864
  1   296     -3.48827    0.22741
  1   297     -3.37812    0.19247



Forces in eV/Ang:
  0 Cu    0.01381   -0.00148    0.03922
  1 Cu   -0.00151   -0.01090    0.03820
  2 Cu   -0.01086   -0.00091    0.03687
  3 Cu   -0.00082   -0.00044    0.04606
  4 Cu    0.05428   -0.01733   -0.06925
  5 Cu    0.02082   -0.02990    0.01138
  6 Cu    0.00962    0.03377    0.06016
  7 Cu   -0.00017   -0.00546   -0.02104
  8 Cu   -0.00573   -0.00527   -0.00586
  9 Cu   -0.00061   -0.00532   -0.00371
 10 Cu    0.00134   -0.00641   -0.00453
 11 Cu   -0.00552   -0.00283    0.00286
 12 Cu   -0.01819   -0.00483   -0.00365
 13 Cu   -0.00906   -0.00846    0.00065
 14 Cu   -0.01226   -0.02367   -0.00208
 15 Cu   -0.01061   -0.02600   -0.03196
 16 Cu    0.00447    0.00221    0.02576
 17 Cu    0.00399    0.01065    0.03321
 18 Cu   -0.00170   -0.00088    0.05495
 19 Cu   -0.00183    0.01378    0.04040
 20 Cu    0.01627   -0.00518   -0.02124
 21 Cu    0.02161   -0.02440   -0.01644
 22 Cu   -0.00676   -0.01341   -0.04870
 23 Cu   -0.00036   -0.00268    0.00139
 24 Cu   -0.00120   -0.00312    0.00153
 25 Cu   -0.00078   -0.00473   -0.00040
 26 Cu   -0.00242   -0.00125   -0.00080
 27 Cu   -0.00974   -0.00380   -0.00631
 28 Cu   -0.00487   -0.00481    0.00075
 29 Cu   -0.00161   -0.00687   -0.00122
 30 Cu   -0.00233   -0.00040    0.06212
 31 Cu    0.00244   -0.00564    0.03883
 32 Cu    0.03170    0.00096   -0.03083
 33 Cu   -0.00526   -0.01876   -0.07573
 34 Cu   -0.00218   -0.00317   -0.00212
 35 Cu   -0.00605   -0.00446   -0.00650
 36 Cu   -0.01828   -0.01079   -0.02335
 37 Cu   -0.00723   -0.01181    0.00328
 38 Cu   -0.00218   -0.00139    0.05647
 39 Cu   -0.00166    0.00677    0.05155
 40 Cu    0.01588    0.00874   -0.06189
 41 Cu    0.01402   -0.00976   -0.03233
 42 Cu    0.02960    0.00961   -0.03238
 43 Cu   -0.00405   -0.00041   -0.00810
 44 Cu   -0.00148   -0.00753    0.00746
 45 Cu   -0.00317   -0.01676    0.00036
 46 Cu   -0.00623   -0.01738    0.00500
 47 Cu   -0.00275   -0.01777    0.00047
 48 H     0.08064   -0.12800    0.02286
 49 H     0.20928    0.01571    0.47439
 50 H    -0.06224    0.00602    0.05469
 51 H     0.05073   -0.01040   -0.01262
 52 H    -0.08094    0.27122   -0.00712
 53 H     0.03298    0.03337   -0.00326
 54 H    -0.02024    0.02418   -0.12497
 55 H    -0.01988   -0.03258    0.02037
 56 H     0.00995   -0.02320    0.05269
 57 H    -0.01029    0.02439    0.00641
 58 H    -0.01002   -0.00607   -0.00346
 59 H     0.02414    0.00385   -0.00232
 60 H     0.02371    0.01107   -0.08752
 61 H     0.00005    0.00368   -0.00371
 62 H    -0.00079   -0.00843   -0.01941
 63 H    -0.00001   -0.00500    0.00263
 64 H    -0.00703   -0.00243    0.00492
 65 O    -0.32765    0.12740   -0.50606
 66 O    -0.04325   -0.00511   -0.00076
 67 O     0.00962   -0.01912    0.02242
 68 O     0.09323    0.03434    0.05762
 69 O     0.01461   -0.03211   -0.00572
 70 O    -0.03995   -0.02145    0.10748
 71 O    -0.00282   -0.06600    0.12914
 72 O    -0.00372   -0.02148    0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189968    1.476107   14.192902    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476669    3.693775   14.180535    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754380    1.475656   14.196785    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028780    3.702806   14.216492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356029    4.429071   16.278055    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066895    2.188482   16.287474    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803489    4.413402   16.359284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489369    2.184504   16.289173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756153    5.918140   14.203607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040587    8.149324   14.191143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323885    5.921798   14.194322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608183    8.152057   14.189370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619403    6.666336   16.274725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340886    8.887987   16.286145    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067724    6.668097   16.283177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325145    1.471753   14.184157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627598    3.704223   14.202688    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199864    4.417264   16.304328    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624769    2.195897   16.272318    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183670    5.923583   14.187793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469336    8.128779   14.204796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764843    8.871673   16.271333    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484439    6.630101   16.336683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200188    8.874279   16.270606    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295651    1.223073   20.045098    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056720    2.075417   19.100635    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868197    2.069783   20.972047    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919112    4.265982   19.992314    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478845    4.716767   17.319398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624928    3.573074   20.095043    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980976    4.671551   19.037007    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516395    1.281829   20.857567    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245946    3.434985   20.300537    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435774    5.907113   20.795646    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727968    6.658122   20.965788    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796597    8.698699   20.044649    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998531    8.827561   19.030306    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597973    7.821488   20.452519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968899    8.460201   18.975135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691714    5.612081   20.448085    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610752    7.211051   20.559555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477175    2.101841   20.004048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892717    4.227100   19.765679    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096973    8.680857   19.929548    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902318    2.132219   21.211119    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035258    6.784048   21.070808    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817636    8.716636   19.992244    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101351    4.466535   19.993346    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157772    6.422698   20.830653    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:08  -5.59   +inf  -266.302413    2             
iter:   2  11:43:13  -5.86  -3.86  -266.302135    2             
iter:   3  11:44:18  -6.66  -3.97  -266.301865    2             
iter:   4  11:45:22  -5.85  -4.47  -266.301861    2             
iter:   5  11:46:27  -6.75  -4.54  -266.301771    2             
iter:   6  11:47:32  -7.19  -4.66  -266.301761    2             
iter:   7  11:48:37  -7.41  -4.91  -266.301763    2             

Converged after 7 iterations.

Dipole moment: (27.307996, 29.951659, -1.134717) |e|*Ang

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

Kinetic:       -608.122573
Potential:     +456.145447
External:        +0.000000
XC:            -124.951118
Entropy (-ST):   -0.539476
Local:          +10.896219
--------------------------
Free energy:   -266.571500
Extrapolated:  -266.301763

Fermi level: -3.25747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53676    0.23557
  0   295     -3.42443    0.21038
  0   296     -3.37433    0.19072
  0   297     -3.27681    0.13705

  1   294     -3.64699    0.24502
  1   295     -3.56198    0.23864
  1   296     -3.48835    0.22740
  1   297     -3.37825    0.19248



Forces in eV/Ang:
  0 Cu    0.01395   -0.00073    0.03849
  1 Cu   -0.00119   -0.01077    0.03767
  2 Cu   -0.01125   -0.00018    0.03624
  3 Cu   -0.00104   -0.00027    0.04553
  4 Cu    0.05422   -0.01763   -0.06879
  5 Cu    0.02081   -0.02905    0.01169
  6 Cu    0.00964    0.03349    0.06012
  7 Cu   -0.00011   -0.00468   -0.02084
  8 Cu   -0.00472   -0.00537   -0.00554
  9 Cu   -0.00020   -0.00529   -0.00298
 10 Cu    0.00089   -0.00645   -0.00422
 11 Cu   -0.00618   -0.00276    0.00335
 12 Cu   -0.01875   -0.00420   -0.00443
 13 Cu   -0.01080   -0.00838   -0.00193
 14 Cu   -0.01129   -0.02440   -0.00136
 15 Cu   -0.01006   -0.02582   -0.03036
 16 Cu    0.00465    0.00144    0.02517
 17 Cu    0.00388    0.01054    0.03227
 18 Cu   -0.00153   -0.00161    0.05432
 19 Cu   -0.00152    0.01365    0.03945
 20 Cu    0.01639   -0.00495   -0.02103
 21 Cu    0.02173   -0.02520   -0.01592
 22 Cu   -0.00682   -0.01415   -0.04850
 23 Cu   -0.00055   -0.00279    0.00288
 24 Cu   -0.00197   -0.00323    0.00243
 25 Cu   -0.00112   -0.00459    0.00038
 26 Cu   -0.00214   -0.00152   -0.00005
 27 Cu   -0.00986   -0.00406   -0.00350
 28 Cu   -0.00558   -0.00551   -0.00019
 29 Cu   -0.00193   -0.00682    0.00158
 30 Cu   -0.00207    0.00035    0.06137
 31 Cu    0.00233   -0.00556    0.03831
 32 Cu    0.03164    0.00170   -0.03069
 33 Cu   -0.00525   -0.01902   -0.07547
 34 Cu   -0.00288   -0.00325   -0.00167
 35 Cu   -0.00590   -0.00406   -0.00632
 36 Cu   -0.01889   -0.01107   -0.02095
 37 Cu   -0.00618   -0.01169   -0.00724
 38 Cu   -0.00253   -0.00215    0.05584
 39 Cu   -0.00187    0.00668    0.05057
 40 Cu    0.01571    0.00899   -0.06137
 41 Cu    0.01406   -0.00941   -0.03162
 42 Cu    0.02951    0.00876   -0.03180
 43 Cu   -0.00364   -0.00044   -0.00711
 44 Cu   -0.00106   -0.00736    0.00838
 45 Cu   -0.00284   -0.01632    0.00518
 46 Cu   -0.00601   -0.01653    0.00648
 47 Cu   -0.00255   -0.01778    0.00098
 48 H     0.06162   -0.09656    0.02007
 49 H     0.16072    0.01404    0.37299
 50 H    -0.04759    0.00513    0.05195
 51 H     0.04185   -0.00956   -0.01117
 52 H    -0.08133    0.27163   -0.00697
 53 H     0.02789    0.02371   -0.00175
 54 H    -0.01579    0.01846   -0.09664
 55 H    -0.01608   -0.02313    0.02487
 56 H     0.00752   -0.01947    0.04990
 57 H    -0.00777    0.01941    0.00446
 58 H    -0.00804   -0.00590   -0.00350
 59 H     0.01825    0.00333   -0.00226
 60 H     0.01870    0.00840   -0.06589
 61 H    -0.00007    0.00208   -0.00325
 62 H     0.00022   -0.00841   -0.01647
 63 H    -0.00076   -0.00551    0.00174
 64 H    -0.00597   -0.00398    0.00479
 65 O    -0.25993    0.09907   -0.39881
 66 O    -0.03431   -0.00881   -0.00098
 67 O     0.00439   -0.01105    0.02057
 68 O     0.07175    0.02612    0.05982
 69 O     0.01040   -0.02655   -0.00531
 70 O    -0.03078   -0.01716    0.08379
 71 O    -0.00202   -0.05285    0.09904
 72 O    -0.00274   -0.01874    0.00170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189962    1.476118   14.192907    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476665    3.693779   14.180516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754373    1.475661   14.196789    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028763    3.702812   14.216496    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355969    4.429103   16.278042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066874    2.188495   16.287484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803444    4.413386   16.359278    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489356    2.184530   16.289183    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756147    5.918141   14.203636    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040577    8.149334   14.191147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323878    5.921796   14.194326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608170    8.152070   14.189369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619383    6.666348   16.274716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340862    8.887990   16.286146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067707    6.668109   16.283175    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325131    1.471763   14.184159    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627569    3.704217   14.202659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199853    4.417269   16.304286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624736    2.195889   16.272318    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183655    5.923586   14.187790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469326    8.128796   14.204800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764827    8.871673   16.271341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484407    6.630161   16.336618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200184    8.874281   16.270608    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296035    1.222499   20.045208    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057732    2.075499   19.102756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867911    2.069809   20.972113    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919315    4.265973   19.992235    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478860    4.716431   17.319456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625088    3.573217   20.095024    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980856    4.671674   19.036440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516292    1.281667   20.857466    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245966    3.434879   20.300646    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435724    5.907227   20.795674    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727919    6.658096   20.965769    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796689    8.698703   20.044625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998619    8.827551   19.029888    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597972    7.821501   20.452499    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968897    8.460162   18.975037    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691709    5.612070   20.448078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610719    7.211043   20.559579    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475703    2.102417   20.001728    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892473    4.227124   19.765619    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097009    8.680781   19.929656    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902718    2.132376   21.211153    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035319    6.783902   21.070779    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817440    8.716514   19.992711    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101327    4.466241   19.993921    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157754    6.422600   20.830663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:25  -5.28   +inf  -266.304211    2             
iter:   2  11:51:30  -6.18  -3.95  -266.304016    2             
iter:   3  11:52:35  -6.65  -4.00  -266.303901    2             
iter:   4  11:53:40  -5.63  -4.18  -266.303778    3             
iter:   5  11:54:45  -6.49  -4.24  -266.303675    2             
iter:   6  11:55:50  -6.43  -4.55  -266.303684    2             
iter:   7  11:56:55  -7.42  -4.66  -266.303661    2             

Converged after 7 iterations.

Dipole moment: (27.298597, 29.954127, -1.134592) |e|*Ang

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

Kinetic:       -608.070963
Potential:     +456.113388
External:        +0.000000
XC:            -124.974256
Entropy (-ST):   -0.539463
Local:          +10.897901
--------------------------
Free energy:   -266.573393
Extrapolated:  -266.303661

Fermi level: -3.25698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53628    0.23557
  0   295     -3.42389    0.21037
  0   296     -3.37390    0.19075
  0   297     -3.27621    0.13698

  1   294     -3.64653    0.24502
  1   295     -3.56151    0.23864
  1   296     -3.48787    0.22740
  1   297     -3.37774    0.19247



Forces in eV/Ang:
  0 Cu    0.01373   -0.00094    0.04029
  1 Cu   -0.00187   -0.01070    0.03881
  2 Cu   -0.01056   -0.00036    0.03795
  3 Cu   -0.00059   -0.00021    0.04670
  4 Cu    0.05403   -0.01721   -0.06973
  5 Cu    0.02120   -0.03001    0.01108
  6 Cu    0.00924    0.03377    0.05986
  7 Cu   -0.00074   -0.00562   -0.02111
  8 Cu   -0.00586   -0.00550   -0.00459
  9 Cu   -0.00071   -0.00494   -0.00316
 10 Cu    0.00140   -0.00677   -0.00434
 11 Cu   -0.00521   -0.00281    0.00401
 12 Cu   -0.01757   -0.00532   -0.00289
 13 Cu   -0.00952   -0.00859   -0.00102
 14 Cu   -0.01009   -0.02522    0.00032
 15 Cu   -0.01094   -0.02617   -0.02783
 16 Cu    0.00422    0.00164    0.02661
 17 Cu    0.00406    0.01047    0.03425
 18 Cu   -0.00178   -0.00133    0.05610
 19 Cu   -0.00217    0.01356    0.04164
 20 Cu    0.01584   -0.00527   -0.02091
 21 Cu    0.02091   -0.02431   -0.01620
 22 Cu   -0.00655   -0.01334   -0.04865
 23 Cu   -0.00049   -0.00249    0.00093
 24 Cu   -0.00155   -0.00330    0.00152
 25 Cu   -0.00111   -0.00457   -0.00011
 26 Cu   -0.00236   -0.00111   -0.00006
 27 Cu   -0.01011   -0.00431   -0.00084
 28 Cu   -0.00508   -0.00432    0.00095
 29 Cu   -0.00100   -0.00677    0.00383
 30 Cu   -0.00254    0.00016    0.06308
 31 Cu    0.00257   -0.00547    0.03939
 32 Cu    0.03186    0.00099   -0.03060
 33 Cu   -0.00466   -0.01867   -0.07599
 34 Cu   -0.00223   -0.00317    0.00044
 35 Cu   -0.00630   -0.00443   -0.00455
 36 Cu   -0.02083   -0.01187   -0.01836
 37 Cu   -0.00628   -0.01121   -0.00929
 38 Cu   -0.00187   -0.00193    0.05741
 39 Cu   -0.00140    0.00657    0.05289
 40 Cu    0.01656    0.00861   -0.06142
 41 Cu    0.01374   -0.00993   -0.03183
 42 Cu    0.03004    0.00973   -0.03211
 43 Cu   -0.00368   -0.00035   -0.00814
 44 Cu   -0.00118   -0.00776    0.00668
 45 Cu   -0.00195   -0.01508    0.00861
 46 Cu   -0.00654   -0.01682    0.00896
 47 Cu   -0.00391   -0.01645    0.00301
 48 H     0.02632   -0.04355    0.01240
 49 H     0.07126    0.00691    0.18103
 50 H    -0.02177    0.00411    0.04456
 51 H     0.02521   -0.00908   -0.00719
 52 H    -0.08211    0.27120   -0.00645
 53 H     0.01799    0.00937   -0.00063
 54 H    -0.00906    0.00717   -0.04512
 55 H    -0.00824   -0.00593    0.03219
 56 H     0.00428   -0.01209    0.04493
 57 H    -0.00366    0.00929    0.00168
 58 H    -0.00540   -0.00636   -0.00332
 59 H     0.00914    0.00295   -0.00055
 60 H     0.01157    0.00370   -0.02604
 61 H    -0.00132   -0.00045   -0.00132
 62 H     0.00093   -0.00609   -0.00902
 63 H    -0.00192   -0.00735    0.00063
 64 H    -0.00449   -0.00675    0.00574
 65 O    -0.12038    0.03960   -0.18335
 66 O    -0.01309   -0.01761    0.00011
 67 O    -0.00078   -0.00342    0.01289
 68 O     0.03264    0.00862    0.06009
 69 O     0.00292   -0.01439   -0.00319
 70 O    -0.01137   -0.01004    0.03944
 71 O     0.00100   -0.02450    0.04115
 72 O    -0.00233   -0.01367    0.00184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189950    1.476135   14.192918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476656    3.693787   14.180488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754364    1.475667   14.196795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028739    3.702820   14.216506    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355876    4.429152   16.278024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066842    2.188516   16.287498    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803377    4.413356   16.359276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489331    2.184570   16.289211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756137    5.918144   14.203678    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040562    8.149350   14.191153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323866    5.921794   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608148    8.152091   14.189369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619350    6.666365   16.274716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340825    8.887999   16.286151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067682    6.668130   16.283185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325110    1.471780   14.184169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627522    3.704206   14.202620    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199827    4.417274   16.304233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624684    2.195877   16.272295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183633    5.923591   14.187784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469311    8.128822   14.204802    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764805    8.871678   16.271375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484354    6.630257   16.336525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200174    8.874290   16.270620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296491    1.221823   20.045352    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058948    2.075601   19.105290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867571    2.069844   20.972187    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919563    4.265961   19.992126    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478883    4.715888   17.319550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625299    3.573380   20.095000    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980695    4.671821   19.035766    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516161    1.281486   20.857336    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245981    3.434742   20.300797    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435662    5.907366   20.795706    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727854    6.658053   20.965740    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796793    8.698706   20.044593    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998726    8.827513   19.029400    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597966    7.821511   20.452475    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968898    8.460107   18.974914    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691694    5.612044   20.448062    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610675    7.211017   20.559620    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473963    2.103077   19.998970    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892174    4.227124   19.765527    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097040    8.680700   19.929799    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903182    2.132552   21.211210    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035384    6.783722   21.070742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817213    8.716351   19.993259    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101301    4.465895   19.994583    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157728    6.422467   20.830679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:47  -5.14   +inf  -266.304646    3             
iter:   2  12:00:52  -6.56  -4.02  -266.304450    2             
iter:   3  12:01:57  -5.96  -4.12  -266.304382    2             
iter:   4  12:03:02  -5.47  -3.92  -266.304360    3             
iter:   5  12:04:07  -6.13  -4.28  -266.304047    2             
iter:   6  12:05:12  -6.19  -4.52  -266.304030    2             
iter:   7  12:06:17  -7.06  -4.57  -266.304014    2             
iter:   8  12:07:22  -7.44  -4.80  -266.304011    2             

Converged after 8 iterations.

Dipole moment: (27.287033, 29.957113, -1.133648) |e|*Ang

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

Kinetic:       -607.883269
Potential:     +455.965224
External:        +0.000000
XC:            -125.014492
Entropy (-ST):   -0.539445
Local:          +10.898248
--------------------------
Free energy:   -266.573733
Extrapolated:  -266.304011

Fermi level: -3.25617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53537    0.23556
  0   295     -3.42307    0.21036
  0   296     -3.37316    0.19078
  0   297     -3.27537    0.13696

  1   294     -3.64572    0.24502
  1   295     -3.56069    0.23864
  1   296     -3.48702    0.22739
  1   297     -3.37696    0.19248



Forces in eV/Ang:
  0 Cu    0.01369   -0.00170    0.04003
  1 Cu   -0.00191   -0.01073    0.03894
  2 Cu   -0.01052   -0.00109    0.03777
  3 Cu   -0.00058   -0.00028    0.04674
  4 Cu    0.05407   -0.01708   -0.06864
  5 Cu    0.02107   -0.03010    0.01204
  6 Cu    0.00923    0.03399    0.06073
  7 Cu   -0.00061   -0.00573   -0.02028
  8 Cu   -0.00533   -0.00558   -0.00515
  9 Cu   -0.00062   -0.00495   -0.00361
 10 Cu    0.00108   -0.00666   -0.00466
 11 Cu   -0.00549   -0.00259    0.00346
 12 Cu   -0.01742   -0.00607   -0.00329
 13 Cu   -0.00933   -0.00834   -0.00114
 14 Cu   -0.00977   -0.02507   -0.00081
 15 Cu   -0.01109   -0.02611   -0.02877
 16 Cu    0.00420    0.00234    0.02664
 17 Cu    0.00413    0.01058    0.03407
 18 Cu   -0.00184   -0.00073    0.05570
 19 Cu   -0.00221    0.01368    0.04113
 20 Cu    0.01601   -0.00546   -0.02034
 21 Cu    0.02109   -0.02416   -0.01548
 22 Cu   -0.00661   -0.01311   -0.04791
 23 Cu   -0.00035   -0.00250    0.00045
 24 Cu   -0.00151   -0.00366    0.00113
 25 Cu   -0.00102   -0.00427   -0.00064
 26 Cu   -0.00235   -0.00176   -0.00059
 27 Cu   -0.01052   -0.00428   -0.00274
 28 Cu   -0.00482   -0.00406    0.00041
 29 Cu   -0.00072   -0.00707    0.00193
 30 Cu   -0.00254   -0.00055    0.06301
 31 Cu    0.00257   -0.00547    0.03958
 32 Cu    0.03181    0.00069   -0.02985
 33 Cu   -0.00473   -0.01849   -0.07507
 34 Cu   -0.00250   -0.00342   -0.00033
 35 Cu   -0.00604   -0.00378   -0.00496
 36 Cu   -0.02056   -0.01205   -0.01878
 37 Cu   -0.00628   -0.01105   -0.00855
 38 Cu   -0.00179   -0.00123    0.05727
 39 Cu   -0.00141    0.00663    0.05228
 40 Cu    0.01628    0.00846   -0.06093
 41 Cu    0.01380   -0.01004   -0.03141
 42 Cu    0.02987    0.00991   -0.03170
 43 Cu   -0.00398   -0.00027   -0.00867
 44 Cu   -0.00119   -0.00777    0.00624
 45 Cu   -0.00176   -0.01465    0.00669
 46 Cu   -0.00639   -0.01738    0.00694
 47 Cu   -0.00448   -0.01595    0.00172
 48 H    -0.01706    0.01978    0.00140
 49 H    -0.03780   -0.00193   -0.05297
 50 H     0.00894    0.00333    0.03492
 51 H     0.00520   -0.00879   -0.00201
 52 H    -0.08255    0.27051   -0.00645
 53 H     0.00480   -0.00865    0.00055
 54 H    -0.00182   -0.00642    0.01416
 55 H     0.00157    0.01425    0.04058
 56 H     0.00094   -0.00321    0.03889
 57 H     0.00096   -0.00288   -0.00122
 58 H    -0.00226   -0.00713   -0.00295
 59 H    -0.00193    0.00252    0.00193
 60 H     0.00369   -0.00149    0.01955
 61 H    -0.00309   -0.00353    0.00130
 62 H     0.00158   -0.00280    0.00073
 63 H    -0.00309   -0.00984   -0.00054
 64 H    -0.00273   -0.01004    0.00705
 65 O     0.03835   -0.02008    0.06915
 66 O     0.01312   -0.02814    0.00277
 67 O    -0.00479    0.00208    0.00287
 68 O    -0.00927   -0.00948    0.05921
 69 O    -0.00563   -0.00076   -0.00034
 70 O     0.00954   -0.00222   -0.00973
 71 O     0.00337    0.00663   -0.02281
 72 O    -0.00216   -0.00870    0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.189949    1.476136   14.192918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476656    3.693788   14.180485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754363    1.475668   14.196795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028737    3.702821   14.216507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355869    4.429155   16.278023    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066840    2.188517   16.287499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803373    4.413353   16.359276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489329    2.184573   16.289213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756136    5.918144   14.203680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040561    8.149351   14.191153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323866    5.921794   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608146    8.152092   14.189368    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619347    6.666367   16.274716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340823    8.888000   16.286151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067680    6.668132   16.283185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325108    1.471781   14.184170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627519    3.704205   14.202617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199825    4.417274   16.304230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624681    2.195877   16.272291    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183631    5.923591   14.187783    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469310    8.128824   14.204801    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764804    8.871679   16.271378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484350    6.630264   16.336518    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200172    8.874291   16.270621    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296482    1.221836   20.045353    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058933    2.075601   19.105251    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867576    2.069845   20.972183    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919562    4.265960   19.992122    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478885    4.715845   17.319558    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625303    3.573375   20.094999    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980691    4.671818   19.035775    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516160    1.281493   20.857335    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245979    3.434741   20.300802    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435662    5.907364   20.795706    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727852    6.658049   20.965738    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796790    8.698706   20.044593    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998726    8.827504   19.029409    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597964    7.821509   20.452476    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968899    8.460106   18.974914    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691692    5.612039   20.448059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610674    7.211012   20.559625    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473991    2.103065   19.999012    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892177    4.227114   19.765522    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097037    8.680701   19.929800    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903174    2.132547   21.211214    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035380    6.783723   21.070742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817217    8.716346   19.993250    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101302    4.465900   19.994568    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157726    6.422462   20.830681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:10  -6.22   +inf  -266.304276    2             
iter:   2  12:10:15  -6.01  -3.98  -266.304201    2             
iter:   3  12:11:20  -6.86  -4.14  -266.304001    2             
iter:   4  12:12:25  -7.35  -4.79  -266.304005    2             
iter:   5  12:13:30  -8.25  -5.08  -266.304005    2             

Converged after 5 iterations.

Dipole moment: (27.287630, 29.956755, -1.133195) |e|*Ang

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

Kinetic:       -607.875818
Potential:     +455.962724
External:        +0.000000
XC:            -125.013495
Entropy (-ST):   -0.539451
Local:          +10.892310
--------------------------
Free energy:   -266.573731
Extrapolated:  -266.304005

Fermi level: -3.25594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53514    0.23556
  0   295     -3.42284    0.21036
  0   296     -3.37295    0.19079
  0   297     -3.27515    0.13697

  1   294     -3.64547    0.24502
  1   295     -3.56044    0.23864
  1   296     -3.48680    0.22740
  1   297     -3.37672    0.19247



Forces in eV/Ang:
  0 Cu    0.01381   -0.00138    0.03959
  1 Cu   -0.00155   -0.01087    0.03863
  2 Cu   -0.01083   -0.00079    0.03720
  3 Cu   -0.00079   -0.00040    0.04651
  4 Cu    0.05419   -0.01742   -0.06838
  5 Cu    0.02093   -0.02974    0.01232
  6 Cu    0.00942    0.03371    0.06062
  7 Cu   -0.00038   -0.00536   -0.02016
  8 Cu   -0.00472   -0.00584   -0.00622
  9 Cu   -0.00038   -0.00475   -0.00360
 10 Cu    0.00074   -0.00690   -0.00488
 11 Cu   -0.00623   -0.00232    0.00264
 12 Cu   -0.01802   -0.00499   -0.00313
 13 Cu   -0.00936   -0.00841    0.00009
 14 Cu   -0.01109   -0.02339   -0.00227
 15 Cu   -0.01093   -0.02585   -0.03058
 16 Cu    0.00442    0.00206    0.02608
 17 Cu    0.00401    0.01065    0.03337
 18 Cu   -0.00172   -0.00099    0.05529
 19 Cu   -0.00192    0.01378    0.04057
 20 Cu    0.01613   -0.00510   -0.02029
 21 Cu    0.02136   -0.02454   -0.01534
 22 Cu   -0.00670   -0.01352   -0.04783
 23 Cu   -0.00072   -0.00218    0.00192
 24 Cu   -0.00204   -0.00392    0.00179
 25 Cu   -0.00116   -0.00387   -0.00024
 26 Cu   -0.00202   -0.00214   -0.00049
 27 Cu   -0.00990   -0.00355   -0.00531
 28 Cu   -0.00477   -0.00515    0.00102
 29 Cu   -0.00201   -0.00692   -0.00039
 30 Cu   -0.00234   -0.00023    0.06236
 31 Cu    0.00245   -0.00563    0.03917
 32 Cu    0.03173    0.00114   -0.03007
 33 Cu   -0.00507   -0.01881   -0.07504
 34 Cu   -0.00280   -0.00380   -0.00238
 35 Cu   -0.00564   -0.00341   -0.00648
 36 Cu   -0.01875   -0.01094   -0.02092
 37 Cu   -0.00658   -0.01159   -0.00206
 38 Cu   -0.00210   -0.00153    0.05678
 39 Cu   -0.00160    0.00677    0.05172
 40 Cu    0.01607    0.00878   -0.06075
 41 Cu    0.01390   -0.00969   -0.03108
 42 Cu    0.02969    0.00952   -0.03140
 43 Cu   -0.00349    0.00014   -0.00767
 44 Cu   -0.00103   -0.00806    0.00750
 45 Cu   -0.00279   -0.01684    0.00266
 46 Cu   -0.00581   -0.01672    0.00428
 47 Cu   -0.00347   -0.01779    0.00079
 48 H    -0.01675    0.01774    0.00064
 49 H    -0.03654   -0.00292   -0.05130
 50 H     0.00804    0.00354    0.03442
 51 H     0.00504   -0.00902   -0.00146
 52 H    -0.08227    0.27083   -0.00684
 53 H     0.00467   -0.00684    0.00009
 54 H    -0.00203   -0.00665    0.01412
 55 H     0.00198    0.01409    0.04033
 56 H     0.00157   -0.00322    0.03889
 57 H     0.00087   -0.00325   -0.00102
 58 H    -0.00250   -0.00726   -0.00282
 59 H    -0.00137    0.00256    0.00229
 60 H     0.00429   -0.00117    0.01923
 61 H    -0.00315   -0.00315    0.00133
 62 H     0.00126   -0.00214    0.00153
 63 H    -0.00302   -0.01010   -0.00037
 64 H    -0.00289   -0.00972    0.00713
 65 O     0.04010   -0.02237    0.07068
 66 O     0.01529   -0.02867    0.00378
 67 O    -0.00325   -0.00034    0.00175
 68 O    -0.00829   -0.00926    0.05710
 69 O    -0.00587   -0.00070    0.00038
 70 O     0.01079   -0.00302   -0.00976
 71 O     0.00318    0.00756   -0.02295
 72 O    -0.00290   -0.00886    0.00281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189948    1.476138   14.192919    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476655    3.693789   14.180481    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754361    1.475668   14.196796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028733    3.702823   14.216508    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355855    4.429162   16.278020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066836    2.188521   16.287502    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803363    4.413349   16.359275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489325    2.184579   16.289217    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756135    5.918145   14.203686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040558    8.149353   14.191153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323864    5.921794   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608143    8.152095   14.189368    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619342    6.666370   16.274715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340817    8.888001   16.286152    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067676    6.668135   16.283185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325104    1.471783   14.184171    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627512    3.704205   14.202611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199821    4.417274   16.304223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624673    2.195875   16.272288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183627    5.923592   14.187782    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469308    8.128828   14.204801    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764801    8.871680   16.271382    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484342    6.630279   16.336502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200170    8.874293   16.270622    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296466    1.221859   20.045355    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058903    2.075599   19.105176    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867585    2.069849   20.972176    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919559    4.265959   19.992116    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478888    4.715760   17.319573    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625310    3.573365   20.094998    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980681    4.671814   19.035792    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516160    1.281505   20.857333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245974    3.434737   20.300814    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435662    5.907361   20.795705    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727848    6.658041   20.965734    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796784    8.698706   20.044593    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998726    8.827487   19.029427    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597960    7.821504   20.452477    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968901    8.460104   18.974915    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691687    5.612030   20.448054    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610670    7.211001   20.559634    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474047    2.103037   19.999097    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892184    4.227092   19.765512    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097032    8.680701   19.929802    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903158    2.132536   21.211220    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035372    6.783723   21.070742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817226    8.716337   19.993233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101303    4.465912   19.994537    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157722    6.422452   20.830684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:16  -6.69   +inf  -266.304109    2             
iter:   2  12:16:21  -6.40  -4.21  -266.304084    2             
iter:   3  12:17:26  -7.36  -4.29  -266.303997    1             
iter:   4  12:18:31  -8.02  -5.28  -266.303996    2             

Converged after 4 iterations.

Dipole moment: (27.289477, 29.957380, -1.133184) |e|*Ang

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

Kinetic:       -607.858161
Potential:     +455.946439
External:        +0.000000
XC:            -125.014520
Entropy (-ST):   -0.539456
Local:          +10.891973
--------------------------
Free energy:   -266.573724
Extrapolated:  -266.303996

Fermi level: -3.25602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53522    0.23556
  0   295     -3.42292    0.21036
  0   296     -3.37302    0.19079
  0   297     -3.27523    0.13697

  1   294     -3.64552    0.24502
  1   295     -3.56053    0.23864
  1   296     -3.48688    0.22740
  1   297     -3.37678    0.19247



Forces in eV/Ang:
  0 Cu    0.01381   -0.00120    0.03964
  1 Cu   -0.00164   -0.01082    0.03843
  2 Cu   -0.01081   -0.00070    0.03726
  3 Cu   -0.00072   -0.00034    0.04635
  4 Cu    0.05413   -0.01728   -0.06918
  5 Cu    0.02101   -0.02990    0.01163
  6 Cu    0.00930    0.03382    0.05999
  7 Cu   -0.00050   -0.00554   -0.02082
  8 Cu   -0.00529   -0.00567   -0.00563
  9 Cu   -0.00055   -0.00484   -0.00381
 10 Cu    0.00105   -0.00672   -0.00486
 11 Cu   -0.00574   -0.00254    0.00310
 12 Cu   -0.01760   -0.00542   -0.00393
 13 Cu   -0.00969   -0.00849   -0.00124
 14 Cu   -0.01072   -0.02440   -0.00164
 15 Cu   -0.01078   -0.02589   -0.02993
 16 Cu    0.00439    0.00198    0.02603
 17 Cu    0.00399    0.01058    0.03356
 18 Cu   -0.00170   -0.00115    0.05531
 19 Cu   -0.00187    0.01370    0.04077
 20 Cu    0.01611   -0.00527   -0.02080
 21 Cu    0.02124   -0.02432   -0.01583
 22 Cu   -0.00669   -0.01325   -0.04847
 23 Cu   -0.00055   -0.00236    0.00060
 24 Cu   -0.00170   -0.00366    0.00106
 25 Cu   -0.00118   -0.00418   -0.00083
 26 Cu   -0.00221   -0.00166   -0.00085
 27 Cu   -0.01007   -0.00406   -0.00434
 28 Cu   -0.00501   -0.00471   -0.00001
 29 Cu   -0.00146   -0.00698    0.00050
 30 Cu   -0.00236   -0.00019    0.06243
 31 Cu    0.00247   -0.00558    0.03898
 32 Cu    0.03177    0.00090   -0.03061
 33 Cu   -0.00490   -0.01870   -0.07579
 34 Cu   -0.00253   -0.00356   -0.00118
 35 Cu   -0.00588   -0.00381   -0.00547
 36 Cu   -0.01931   -0.01150   -0.02001
 37 Cu   -0.00631   -0.01121   -0.00561
 38 Cu   -0.00209   -0.00161    0.05676
 39 Cu   -0.00164    0.00670    0.05195
 40 Cu    0.01610    0.00866   -0.06126
 41 Cu    0.01387   -0.00985   -0.03152
 42 Cu    0.02981    0.00975   -0.03193
 43 Cu   -0.00363   -0.00012   -0.00863
 44 Cu   -0.00113   -0.00795    0.00632
 45 Cu   -0.00232   -0.01558    0.00424
 46 Cu   -0.00611   -0.01710    0.00575
 47 Cu   -0.00373   -0.01688    0.00087
 48 H    -0.01517    0.01563    0.00128
 49 H    -0.03295   -0.00287   -0.04390
 50 H     0.00724    0.00338    0.03482
 51 H     0.00555   -0.00906   -0.00173
 52 H    -0.08245    0.27052   -0.00666
 53 H     0.00516   -0.00661    0.00008
 54 H    -0.00220   -0.00607    0.01186
 55 H     0.00141    0.01319    0.04011
 56 H     0.00136   -0.00335    0.03897
 57 H     0.00078   -0.00282   -0.00097
 58 H    -0.00256   -0.00718   -0.00285
 59 H    -0.00077    0.00259    0.00216
 60 H     0.00449   -0.00110    0.01773
 61 H    -0.00326   -0.00331    0.00147
 62 H     0.00132   -0.00222    0.00141
 63 H    -0.00296   -0.00984   -0.00033
 64 H    -0.00289   -0.00972    0.00715
 65 O     0.03887   -0.02226    0.06722
 66 O     0.01341   -0.02796    0.00316
 67 O    -0.00304   -0.00046    0.00177
 68 O    -0.00898   -0.00965    0.05810
 69 O    -0.00533   -0.00064   -0.00021
 70 O     0.01000   -0.00314   -0.00903
 71 O     0.00386    0.00736   -0.02209
 72 O    -0.00284   -0.00846    0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189946    1.476142   14.192921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476653    3.693792   14.180473    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754359    1.475670   14.196796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028727    3.702826   14.216509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355834    4.429172   16.278016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066829    2.188526   16.287505    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803348    4.413343   16.359273    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489318    2.184587   16.289222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756132    5.918146   14.203694    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040555    8.149355   14.191153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323861    5.921795   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608138    8.152099   14.189367    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619334    6.666374   16.274713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340809    8.888004   16.286153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067671    6.668139   16.283185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325099    1.471787   14.184173    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627502    3.704203   14.202602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199815    4.417275   16.304211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624661    2.195873   16.272283    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183622    5.923594   14.187779    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469305    8.128833   14.204800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764796    8.871682   16.271388    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484331    6.630301   16.336477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200166    8.874295   16.270624    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296444    1.221891   20.045357    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058862    2.075596   19.105069    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867598    2.069854   20.972165    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919556    4.265958   19.992106    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478892    4.715632   17.319595    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625321    3.573351   20.094996    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980667    4.671807   19.035816    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516158    1.281524   20.857329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245967    3.434733   20.300831    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435662    5.907356   20.795703    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727842    6.658029   20.965728    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796775    8.698705   20.044592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998726    8.827463   19.029453    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597953    7.821498   20.452479    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968903    8.460101   18.974916    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691680    5.612017   20.448047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610666    7.210986   20.559647    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474131    2.102996   19.999223    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892194    4.227060   19.765498    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097026    8.680702   19.929805    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903133    2.132520   21.211231    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035360    6.783723   21.070742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817240    8.716323   19.993206    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101305    4.465929   19.994492    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157717    6.422438   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  12:20:14  -7.44   +inf  -266.304000    2             
iter:   2  12:21:19  -7.66  -4.77  -266.303989    2             
iter:   3  12:22:24  -8.56  -4.83  -266.303986    2             

Converged after 3 iterations.

Dipole moment: (27.292007, 29.957644, -1.133039) |e|*Ang

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

Kinetic:       -607.902037
Potential:     +455.985608
External:        +0.000000
XC:            -125.009409
Entropy (-ST):   -0.539452
Local:          +10.891577
--------------------------
Free energy:   -266.573712
Extrapolated:  -266.303986

Fermi level: -3.25587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53502    0.23555
  0   295     -3.42277    0.21036
  0   296     -3.37289    0.19080
  0   297     -3.27509    0.13698

  1   294     -3.64536    0.24502
  1   295     -3.56033    0.23864
  1   296     -3.48673    0.22740
  1   297     -3.37664    0.19247



Forces in eV/Ang:
  0 Cu    0.01396   -0.00082    0.03956
  1 Cu   -0.00112   -0.01093    0.03853
  2 Cu   -0.01125   -0.00021    0.03714
  3 Cu   -0.00106   -0.00043    0.04644
  4 Cu    0.05424   -0.01772   -0.06825
  5 Cu    0.02082   -0.02941    0.01257
  6 Cu    0.00953    0.03344    0.06035
  7 Cu   -0.00022   -0.00504   -0.02011
  8 Cu   -0.00426   -0.00618   -0.00695
  9 Cu   -0.00023   -0.00457   -0.00412
 10 Cu    0.00049   -0.00720   -0.00554
 11 Cu   -0.00659   -0.00211    0.00202
 12 Cu   -0.01808   -0.00468   -0.00426
 13 Cu   -0.00962   -0.00864   -0.00121
 14 Cu   -0.01107   -0.02289   -0.00325
 15 Cu   -0.01073   -0.02595   -0.03143
 16 Cu    0.00466    0.00147    0.02598
 17 Cu    0.00385    0.01070    0.03326
 18 Cu   -0.00157   -0.00154    0.05525
 19 Cu   -0.00153    0.01383    0.04050
 20 Cu    0.01626   -0.00485   -0.02007
 21 Cu    0.02154   -0.02488   -0.01499
 22 Cu   -0.00676   -0.01385   -0.04775
 23 Cu   -0.00091   -0.00185    0.00203
 24 Cu   -0.00241   -0.00420    0.00160
 25 Cu   -0.00130   -0.00348   -0.00053
 26 Cu   -0.00175   -0.00243   -0.00078
 27 Cu   -0.00971   -0.00329   -0.00614
 28 Cu   -0.00488   -0.00569   -0.00012
 29 Cu   -0.00245   -0.00676   -0.00130
 30 Cu   -0.00209    0.00035    0.06225
 31 Cu    0.00228   -0.00571    0.03904
 32 Cu    0.03166    0.00149   -0.03022
 33 Cu   -0.00525   -0.01909   -0.07516
 34 Cu   -0.00298   -0.00416   -0.00326
 35 Cu   -0.00529   -0.00307   -0.00716
 36 Cu   -0.01812   -0.01055   -0.02130
 37 Cu   -0.00638   -0.01180   -0.00414
 38 Cu   -0.00251   -0.00213    0.05672
 39 Cu   -0.00183    0.00682    0.05167
 40 Cu    0.01586    0.00907   -0.06028
 41 Cu    0.01394   -0.00939   -0.03042
 42 Cu    0.02956    0.00920   -0.03091
 43 Cu   -0.00312    0.00048   -0.00777
 44 Cu   -0.00084   -0.00835    0.00754
 45 Cu   -0.00289   -0.01738    0.00195
 46 Cu   -0.00545   -0.01644    0.00338
 47 Cu   -0.00323   -0.01828   -0.00027
 48 H    -0.01293    0.01231    0.00195
 49 H    -0.02826   -0.00260   -0.03409
 50 H     0.00540    0.00347    0.03533
 51 H     0.00588   -0.00912   -0.00184
 52 H    -0.08244    0.27031   -0.00685
 53 H     0.00590   -0.00536   -0.00007
 54 H    -0.00265   -0.00544    0.00935
 55 H     0.00100    0.01232    0.03967
 56 H     0.00163   -0.00386    0.03929
 57 H     0.00068   -0.00270   -0.00098
 58 H    -0.00273   -0.00723   -0.00288
 59 H    -0.00028    0.00253    0.00198
 60 H     0.00500   -0.00098    0.01535
 61 H    -0.00299   -0.00286    0.00112
 62 H     0.00142   -0.00220    0.00185
 63 H    -0.00290   -0.00986   -0.00033
 64 H    -0.00309   -0.00950    0.00704
 65 O     0.03376   -0.01982    0.06030
 66 O     0.01377   -0.02775    0.00390
 67 O    -0.00239   -0.00121    0.00183
 68 O    -0.00714   -0.00814    0.05729
 69 O    -0.00566   -0.00154    0.00013
 70 O     0.00977   -0.00377   -0.00792
 71 O     0.00338    0.00640   -0.01965
 72 O    -0.00327   -0.00894    0.00259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189944    1.476146   14.192922    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476650    3.693795   14.180463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754355    1.475671   14.196796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028718    3.702830   14.216510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355806    4.429187   16.278010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066820    2.188532   16.287510    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803328    4.413336   16.359270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489310    2.184599   16.289228    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756129    5.918148   14.203707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040549    8.149358   14.191154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323857    5.921796   14.194333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608132    8.152104   14.189366    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619324    6.666381   16.274708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340799    8.888006   16.286154    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067662    6.668145   16.283183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325092    1.471791   14.184173    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627488    3.704202   14.202588    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199808    4.417277   16.304195    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624645    2.195870   16.272278    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183616    5.923597   14.187776    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469300    8.128840   14.204799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764790    8.871682   16.271393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484315    6.630330   16.336443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200162    8.874297   16.270624    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296416    1.221929   20.045361    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058813    2.075592   19.104938    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867613    2.069861   20.972151    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919552    4.265955   19.992092    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478898    4.715460   17.319624    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625336    3.573333   20.094993    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980647    4.671799   19.035846    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516156    1.281548   20.857323    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245958    3.434725   20.300854    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435662    5.907350   20.795701    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727835    6.658013   20.965720    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796765    8.698704   20.044592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998728    8.827430   19.029485    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597945    7.821489   20.452482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968906    8.460097   18.974917    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691670    5.611999   20.448037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610659    7.210965   20.559665    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474239    2.102942   19.999384    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892208    4.227017   19.765479    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097018    8.680701   19.929808    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903102    2.132499   21.211244    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035345    6.783722   21.070742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817259    8.716303   19.993173    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101308    4.465951   19.994434    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157708    6.422419   20.830696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:08  -6.86   +inf  -266.303963    2             
iter:   2  12:27:13  -8.01  -4.66  -266.303959    2             
iter:   3  12:28:18  -7.65  -4.86  -266.303959    2             

Converged after 3 iterations.

Dipole moment: (27.294910, 29.958951, -1.133165) |e|*Ang

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

Kinetic:       -607.832153
Potential:     +455.921563
External:        +0.000000
XC:            -125.015138
Entropy (-ST):   -0.539456
Local:          +10.891497
--------------------------
Free energy:   -266.573687
Extrapolated:  -266.303959

Fermi level: -3.25599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53513    0.23555
  0   295     -3.42287    0.21036
  0   296     -3.37300    0.19079
  0   297     -3.27520    0.13697

  1   294     -3.64546    0.24501
  1   295     -3.56049    0.23864
  1   296     -3.48684    0.22739
  1   297     -3.37675    0.19247



Forces in eV/Ang:
  0 Cu    0.01373   -0.00105    0.04008
  1 Cu   -0.00189   -0.01087    0.03876
  2 Cu   -0.01060   -0.00061    0.03768
  3 Cu   -0.00057   -0.00040    0.04664
  4 Cu    0.05416   -0.01743   -0.06956
  5 Cu    0.02105   -0.02984    0.01124
  6 Cu    0.00921    0.03369    0.06003
  7 Cu   -0.00055   -0.00548   -0.02102
  8 Cu   -0.00563   -0.00540   -0.00596
  9 Cu   -0.00072   -0.00534   -0.00419
 10 Cu    0.00126   -0.00644   -0.00509
 11 Cu   -0.00544   -0.00303    0.00275
 12 Cu   -0.01708   -0.00618   -0.00379
 13 Cu   -0.00933   -0.00857   -0.00108
 14 Cu   -0.01066   -0.02484   -0.00144
 15 Cu   -0.01088   -0.02582   -0.02986
 16 Cu    0.00427    0.00186    0.02640
 17 Cu    0.00406    0.01062    0.03402
 18 Cu   -0.00179   -0.00129    0.05570
 19 Cu   -0.00205    0.01373    0.04125
 20 Cu    0.01604   -0.00514   -0.02104
 21 Cu    0.02118   -0.02436   -0.01618
 22 Cu   -0.00674   -0.01329   -0.04878
 23 Cu   -0.00034   -0.00261   -0.00033
 24 Cu   -0.00136   -0.00316    0.00042
 25 Cu   -0.00108   -0.00441   -0.00135
 26 Cu   -0.00240   -0.00114   -0.00144
 27 Cu   -0.01014   -0.00422   -0.00438
 28 Cu   -0.00484   -0.00401    0.00009
 29 Cu   -0.00119   -0.00707    0.00052
 30 Cu   -0.00250   -0.00016    0.06289
 31 Cu    0.00257   -0.00564    0.03926
 32 Cu    0.03176    0.00097   -0.03063
 33 Cu   -0.00487   -0.01887   -0.07601
 34 Cu   -0.00239   -0.00340   -0.00157
 35 Cu   -0.00591   -0.00422   -0.00553
 36 Cu   -0.01930   -0.01203   -0.01961
 37 Cu   -0.00645   -0.01103   -0.00499
 38 Cu   -0.00189   -0.00173    0.05714
 39 Cu   -0.00151    0.00674    0.05238
 40 Cu    0.01614    0.00883   -0.06173
 41 Cu    0.01388   -0.00974   -0.03206
 42 Cu    0.02990    0.00972   -0.03245
 43 Cu   -0.00389   -0.00040   -0.00921
 44 Cu   -0.00121   -0.00756    0.00563
 45 Cu   -0.00218   -0.01485    0.00402
 46 Cu   -0.00619   -0.01747    0.00614
 47 Cu   -0.00399   -0.01618    0.00097
 48 H    -0.01054    0.00876    0.00256
 49 H    -0.02194   -0.00217   -0.02069
 50 H     0.00383    0.00341    0.03581
 51 H     0.00708   -0.00922   -0.00223
 52 H    -0.08272    0.26993   -0.00651
 53 H     0.00637   -0.00489   -0.00014
 54 H    -0.00316   -0.00457    0.00508
 55 H     0.00024    0.01055    0.03898
 56 H     0.00155   -0.00393    0.03924
 57 H     0.00038   -0.00198   -0.00076
 58 H    -0.00278   -0.00716   -0.00284
 59 H     0.00103    0.00256    0.00189
 60 H     0.00551   -0.00066    0.01269
 61 H    -0.00327   -0.00323    0.00139
 62 H     0.00135   -0.00231    0.00143
 63 H    -0.00273   -0.00958   -0.00017
 64 H    -0.00307   -0.00949    0.00710
 65 O     0.02533   -0.01608    0.04671
 66 O     0.01219   -0.02711    0.00310
 67 O    -0.00230   -0.00204    0.00105
 68 O    -0.00445   -0.00767    0.05765
 69 O    -0.00462   -0.00122   -0.00041
 70 O     0.00778   -0.00373   -0.00435
 71 O     0.00326    0.00429   -0.01639
 72 O    -0.00301   -0.00900    0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189940    1.476152   14.192923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476647    3.693799   14.180450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754350    1.475673   14.196796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028708    3.702834   14.216512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355772    4.429204   16.278003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066809    2.188540   16.287515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803303    4.413325   16.359266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489299    2.184613   16.289235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756124    5.918149   14.203720    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040543    8.149363   14.191154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323852    5.921797   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608124    8.152110   14.189363    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619311    6.666389   16.274703    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340786    8.888009   16.286155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067652    6.668153   16.283181    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325083    1.471796   14.184174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627471    3.704200   14.202572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199800    4.417279   16.304174    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624625    2.195866   16.272270    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183608    5.923600   14.187772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469295    8.128849   14.204797    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764782    8.871684   16.271401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484296    6.630367   16.336401    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200156    8.874301   16.270626    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296385    1.221972   20.045367    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058761    2.075588   19.104795    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867629    2.069870   20.972135    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919549    4.265952   19.992075    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478906    4.715245   17.319661    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625357    3.573313   20.094989    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980621    4.671790   19.035876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516152    1.281575   20.857314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245947    3.434716   20.300883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435661    5.907344   20.795698    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727824    6.657993   20.965711    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796753    8.698703   20.044591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998730    8.827389   19.029521    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597934    7.821478   20.452485    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968910    8.460092   18.974919    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691659    5.611977   20.448025    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610650    7.210939   20.559687    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474363    2.102878   19.999568    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892224    4.226965   19.765455    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097010    8.680698   19.929812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903067    2.132475   21.211260    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035326    6.783722   21.070741    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817280    8.716278   19.993135    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101312    4.465977   19.994366    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157698    6.422394   20.830704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:14  -6.30   +inf  -266.304227    2             
iter:   2  12:33:19  -6.02  -4.02  -266.304095    2             
iter:   3  12:34:24  -7.02  -4.08  -266.303918    2             
iter:   4  12:35:29  -7.76  -4.83  -266.303920    2             

Converged after 4 iterations.

Dipole moment: (27.299059, 29.959220, -1.132997) |e|*Ang

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

Kinetic:       -607.943382
Potential:     +456.021043
External:        +0.000000
XC:            -125.003260
Entropy (-ST):   -0.539449
Local:          +10.891403
--------------------------
Free energy:   -266.573645
Extrapolated:  -266.303920

Fermi level: -3.25589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53503    0.23555
  0   295     -3.42279    0.21036
  0   296     -3.37292    0.19080
  0   297     -3.27512    0.13698

  1   294     -3.64535    0.24501
  1   295     -3.56035    0.23864
  1   296     -3.48675    0.22740
  1   297     -3.37666    0.19247



Forces in eV/Ang:
  0 Cu    0.01403   -0.00094    0.03950
  1 Cu   -0.00095   -0.01096    0.03855
  2 Cu   -0.01139   -0.00037    0.03710
  3 Cu   -0.00113   -0.00047    0.04647
  4 Cu    0.05420   -0.01767   -0.06815
  5 Cu    0.02082   -0.02953    0.01275
  6 Cu    0.00948    0.03352    0.06021
  7 Cu   -0.00028   -0.00515   -0.02008
  8 Cu   -0.00417   -0.00636   -0.00709
  9 Cu   -0.00027   -0.00431   -0.00432
 10 Cu    0.00036   -0.00734   -0.00575
 11 Cu   -0.00669   -0.00194    0.00181
 12 Cu   -0.01778   -0.00464   -0.00490
 13 Cu   -0.00958   -0.00881   -0.00190
 14 Cu   -0.01108   -0.02243   -0.00397
 15 Cu   -0.01075   -0.02604   -0.03192
 16 Cu    0.00475    0.00159    0.02595
 17 Cu    0.00378    0.01072    0.03306
 18 Cu   -0.00148   -0.00143    0.05522
 19 Cu   -0.00136    0.01386    0.04037
 20 Cu    0.01629   -0.00495   -0.01998
 21 Cu    0.02150   -0.02473   -0.01478
 22 Cu   -0.00673   -0.01367   -0.04775
 23 Cu   -0.00110   -0.00166    0.00174
 24 Cu   -0.00258   -0.00446    0.00146
 25 Cu   -0.00139   -0.00332   -0.00078
 26 Cu   -0.00156   -0.00260   -0.00087
 27 Cu   -0.00951   -0.00325   -0.00670
 28 Cu   -0.00486   -0.00585   -0.00069
 29 Cu   -0.00269   -0.00671   -0.00196
 30 Cu   -0.00200    0.00019    0.06215
 31 Cu    0.00219   -0.00573    0.03904
 32 Cu    0.03171    0.00135   -0.03029
 33 Cu   -0.00520   -0.01903   -0.07518
 34 Cu   -0.00294   -0.00433   -0.00334
 35 Cu   -0.00506   -0.00286   -0.00710
 36 Cu   -0.01786   -0.01023   -0.02164
 37 Cu   -0.00628   -0.01175   -0.00484
 38 Cu   -0.00268   -0.00197    0.05669
 39 Cu   -0.00193    0.00684    0.05152
 40 Cu    0.01585    0.00898   -0.06004
 41 Cu    0.01389   -0.00951   -0.03003
 42 Cu    0.02955    0.00936   -0.03056
 43 Cu   -0.00281    0.00061   -0.00788
 44 Cu   -0.00080   -0.00867    0.00733
 45 Cu   -0.00293   -0.01751    0.00133
 46 Cu   -0.00530   -0.01647    0.00285
 47 Cu   -0.00321   -0.01838   -0.00078
 48 H    -0.00715    0.00362    0.00332
 49 H    -0.01525   -0.00174   -0.00649
 50 H     0.00116    0.00346    0.03664
 51 H     0.00732   -0.00925   -0.00233
 52 H    -0.08278    0.26980   -0.00687
 53 H     0.00751   -0.00310   -0.00024
 54 H    -0.00367   -0.00368    0.00154
 55 H    -0.00031    0.00934    0.03851
 56 H     0.00190   -0.00487    0.03984
 57 H     0.00037   -0.00186   -0.00080
 58 H    -0.00306   -0.00717   -0.00289
 59 H     0.00152    0.00248    0.00168
 60 H     0.00613   -0.00042    0.00911
 61 H    -0.00272   -0.00235    0.00078
 62 H     0.00151   -0.00225    0.00215
 63 H    -0.00267   -0.00954   -0.00017
 64 H    -0.00338   -0.00909    0.00691
 65 O     0.01490   -0.01152    0.03144
 66 O     0.01133   -0.02611    0.00415
 67 O    -0.00163   -0.00235    0.00189
 68 O    -0.00180   -0.00526    0.05732
 69 O    -0.00503   -0.00280   -0.00000
 70 O     0.00651   -0.00461   -0.00166
 71 O     0.00328    0.00245   -0.01108
 72 O    -0.00359   -0.00966    0.00240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189937    1.476158   14.192924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476644    3.693804   14.180433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754344    1.475674   14.196796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028694    3.702840   14.216512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355730    4.429225   16.277993    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066795    2.188550   16.287521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803273    4.413314   16.359259    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489286    2.184629   16.289243    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756119    5.918152   14.203738    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040534    8.149368   14.191154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323846    5.921799   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608115    8.152118   14.189361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619295    6.666399   16.274695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340770    8.888013   16.286155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067638    6.668162   16.283177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325072    1.471801   14.184174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627451    3.704198   14.202551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199791    4.417282   16.304149    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624601    2.195861   16.272262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183599    5.923604   14.187767    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469289    8.128860   14.204795    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764771    8.871685   16.271407    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484273    6.630412   16.336348    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200150    8.874304   16.270626    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296355    1.222013   20.045375    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058713    2.075583   19.104652    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867644    2.069881   20.972117    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919547    4.265948   19.992053    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478914    4.714985   17.319706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625383    3.573292   20.094984    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980588    4.671781   19.035905    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516145    1.281605   20.857303    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245934    3.434704   20.300920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435660    5.907336   20.795695    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727812    6.657968   20.965699    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796741    8.698702   20.044589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998735    8.827340   19.029557    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597922    7.821466   20.452488    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968915    8.460086   18.974923    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691645    5.611951   20.448010    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610639    7.210909   20.559713    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474495    2.102810   19.999762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892242    4.226903   19.765427    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097001    8.680692   19.929816    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903029    2.132449   21.211279    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035305    6.783719   21.070741    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817303    8.716246   19.993094    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101316    4.466004   19.994292    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157684    6.422364   20.830714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:10  -6.86   +inf  -266.303854    2             
iter:   2  12:40:15  -7.58  -4.51  -266.303851    2             
iter:   3  12:41:20  -7.91  -4.73  -266.303855    2             

Converged after 3 iterations.

Dipole moment: (27.302965, 29.961153, -1.134382) |e|*Ang

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

Kinetic:       -607.776854
Potential:     +455.869569
External:        +0.000000
XC:            -125.018219
Entropy (-ST):   -0.539463
Local:          +10.891380
--------------------------
Free energy:   -266.573587
Extrapolated:  -266.303855

Fermi level: -3.25636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53560    0.23557
  0   295     -3.42324    0.21035
  0   296     -3.37330    0.19076
  0   297     -3.27556    0.13697

  1   294     -3.64587    0.24502
  1   295     -3.56094    0.23865
  1   296     -3.48721    0.22740
  1   297     -3.37714    0.19248



Forces in eV/Ang:
  0 Cu    0.01361   -0.00136    0.04115
  1 Cu   -0.00230   -0.01069    0.03979
  2 Cu   -0.01028   -0.00084    0.03884
  3 Cu   -0.00036   -0.00020    0.04770
  4 Cu    0.05420   -0.01715   -0.06897
  5 Cu    0.02111   -0.02987    0.01148
  6 Cu    0.00908    0.03389    0.06087
  7 Cu   -0.00053   -0.00558   -0.02038
  8 Cu   -0.00601   -0.00502   -0.00385
  9 Cu   -0.00084   -0.00562   -0.00181
 10 Cu    0.00156   -0.00600   -0.00292
 11 Cu   -0.00481   -0.00349    0.00445
 12 Cu   -0.01668   -0.00704    0.00010
 13 Cu   -0.00897   -0.00814    0.00290
 14 Cu   -0.00913   -0.02590    0.00120
 15 Cu   -0.01090   -0.02537   -0.02627
 16 Cu    0.00406    0.00225    0.02761
 17 Cu    0.00422    0.01046    0.03523
 18 Cu   -0.00195   -0.00094    0.05688
 19 Cu   -0.00241    0.01357    0.04252
 20 Cu    0.01594   -0.00535   -0.02064
 21 Cu    0.02110   -0.02434   -0.01575
 22 Cu   -0.00674   -0.01325   -0.04816
 23 Cu   -0.00004   -0.00316    0.00080
 24 Cu   -0.00097   -0.00298    0.00211
 25 Cu   -0.00095   -0.00501    0.00022
 26 Cu   -0.00262   -0.00101    0.00037
 27 Cu   -0.01046   -0.00471   -0.00077
 28 Cu   -0.00468   -0.00317    0.00372
 29 Cu   -0.00073   -0.00760    0.00435
 30 Cu   -0.00269   -0.00044    0.06395
 31 Cu    0.00276   -0.00546    0.04032
 32 Cu    0.03166    0.00093   -0.02971
 33 Cu   -0.00481   -0.01859   -0.07514
 34 Cu   -0.00230   -0.00283    0.00083
 35 Cu   -0.00630   -0.00450   -0.00339
 36 Cu   -0.02065   -0.01329   -0.01705
 37 Cu   -0.00663   -0.01041   -0.00105
 38 Cu   -0.00152   -0.00140    0.05828
 39 Cu   -0.00131    0.00656    0.05357
 40 Cu    0.01617    0.00857   -0.06155
 41 Cu    0.01393   -0.00999   -0.03203
 42 Cu    0.02996    0.00976   -0.03231
 43 Cu   -0.00425   -0.00094   -0.00761
 44 Cu   -0.00129   -0.00714    0.00701
 45 Cu   -0.00183   -0.01377    0.00774
 46 Cu   -0.00615   -0.01724    0.00915
 47 Cu   -0.00445   -0.01518    0.00459
 48 H    -0.00453   -0.00014    0.00414
 49 H    -0.00800   -0.00118    0.00884
 50 H    -0.00037    0.00341    0.03703
 51 H     0.00917   -0.00944   -0.00299
 52 H    -0.08311    0.26903   -0.00624
 53 H     0.00787   -0.00288   -0.00041
 54 H    -0.00438   -0.00269   -0.00366
 55 H    -0.00129    0.00707    0.03748
 56 H     0.00169   -0.00461    0.03941
 57 H    -0.00015   -0.00085   -0.00052
 58 H    -0.00299   -0.00712   -0.00286
 59 H     0.00344    0.00249    0.00149
 60 H     0.00675   -0.00011    0.00624
 61 H    -0.00330   -0.00321    0.00126
 62 H     0.00137   -0.00251    0.00117
 63 H    -0.00242   -0.00924   -0.00003
 64 H    -0.00330   -0.00917    0.00697
 65 O     0.00645   -0.00710    0.01778
 66 O     0.01022   -0.02591    0.00151
 67 O    -0.00152   -0.00382   -0.00026
 68 O     0.00147   -0.00497    0.05732
 69 O    -0.00356   -0.00199   -0.00094
 70 O     0.00464   -0.00448    0.00179
 71 O     0.00245   -0.00002   -0.00886
 72 O    -0.00310   -0.00976    0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189932    1.476166   14.192927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476639    3.693810   14.180417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754338    1.475677   14.196797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028680    3.702845   14.216515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355682    4.429249   16.277985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066780    2.188561   16.287532    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803238    4.413299   16.359256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489271    2.184649   16.289255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756113    5.918155   14.203758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040525    8.149375   14.191155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323839    5.921800   14.194332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608103    8.152128   14.189359    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619277    6.666409   16.274690    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340751    8.888019   16.286159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067623    6.668172   16.283177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325059    1.471809   14.184177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627427    3.704195   14.202529    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199778    4.417283   16.304122    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624573    2.195857   16.272256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183587    5.923608   14.187762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469281    8.128873   14.204794    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764760    8.871689   16.271420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484246    6.630464   16.336291    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200141    8.874310   16.270631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296327    1.222049   20.045388    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058676    2.075579   19.104526    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867655    2.069894   20.972097    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919547    4.265943   19.992027    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478923    4.714681   17.319758    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625416    3.573270   20.094978    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980549    4.671773   19.035927    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516136    1.281635   20.857289    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245920    3.434688   20.300963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435658    5.907330   20.795693    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727796    6.657940   20.965685    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796731    8.698701   20.044587    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998742    8.827283   19.029590    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597907    7.821451   20.452492    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968921    8.460079   18.974926    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691630    5.611921   20.447993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610626    7.210873   20.559745    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474625    2.102741   19.999952    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892259    4.226831   19.765392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096991    8.680683   19.929819    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902993    2.132422   21.211301    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035281    6.783716   21.070739    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817325    8.716208   19.993056    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101320    4.466031   19.994216    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157669    6.422328   20.830727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:04  -5.41   +inf  -266.306576    3             
iter:   2  12:46:09  -5.04  -3.50  -266.305677    2             
iter:   3  12:47:14  -5.95  -3.62  -266.303799    2             
iter:   4  12:48:19  -7.07  -4.45  -266.303776    2             
iter:   5  12:49:24  -7.70  -4.79  -266.303777    2             

Converged after 5 iterations.

Dipole moment: (27.308017, 29.961798, -1.133925) |e|*Ang

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

Kinetic:       -607.932887
Potential:     +456.009193
External:        +0.000000
XC:            -125.002119
Entropy (-ST):   -0.539452
Local:          +10.891761
--------------------------
Free energy:   -266.573503
Extrapolated:  -266.303777

Fermi level: -3.25628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53551    0.23556
  0   295     -3.42316    0.21036
  0   296     -3.37326    0.19078
  0   297     -3.27549    0.13697

  1   294     -3.64575    0.24501
  1   295     -3.56081    0.23864
  1   296     -3.48715    0.22740
  1   297     -3.37706    0.19248



Forces in eV/Ang:
  0 Cu    0.01403   -0.00101    0.04013
  1 Cu   -0.00113   -0.01083    0.03917
  2 Cu   -0.01133   -0.00052    0.03774
  3 Cu   -0.00101   -0.00032    0.04712
  4 Cu    0.05417   -0.01743   -0.06796
  5 Cu    0.02091   -0.02958    0.01290
  6 Cu    0.00928    0.03378    0.06033
  7 Cu   -0.00042   -0.00530   -0.01978
  8 Cu   -0.00447   -0.00621   -0.00566
  9 Cu   -0.00043   -0.00416   -0.00311
 10 Cu    0.00052   -0.00717   -0.00450
 11 Cu   -0.00634   -0.00201    0.00284
 12 Cu   -0.01715   -0.00518   -0.00196
 13 Cu   -0.00901   -0.00875    0.00093
 14 Cu   -0.01016   -0.02228   -0.00207
 15 Cu   -0.01097   -0.02609   -0.02949
 16 Cu    0.00469    0.00186    0.02661
 17 Cu    0.00382    0.01056    0.03387
 18 Cu   -0.00152   -0.00125    0.05591
 19 Cu   -0.00140    0.01368    0.04108
 20 Cu    0.01624   -0.00524   -0.01976
 21 Cu    0.02137   -0.02455   -0.01453
 22 Cu   -0.00673   -0.01341   -0.04762
 23 Cu   -0.00106   -0.00183    0.00213
 24 Cu   -0.00239   -0.00457    0.00239
 25 Cu   -0.00147   -0.00355    0.00004
 26 Cu   -0.00168   -0.00258    0.00019
 27 Cu   -0.00940   -0.00376   -0.00387
 28 Cu   -0.00473   -0.00536    0.00201
 29 Cu   -0.00267   -0.00709    0.00088
 30 Cu   -0.00207    0.00001    0.06285
 31 Cu    0.00225   -0.00560    0.03965
 32 Cu    0.03172    0.00115   -0.02991
 33 Cu   -0.00501   -0.01878   -0.07492
 34 Cu   -0.00285   -0.00417   -0.00162
 35 Cu   -0.00520   -0.00293   -0.00542
 36 Cu   -0.01889   -0.01031   -0.01974
 37 Cu   -0.00657   -0.01127   -0.00174
 38 Cu   -0.00259   -0.00176    0.05735
 39 Cu   -0.00193    0.00667    0.05227
 40 Cu    0.01588    0.00868   -0.05986
 41 Cu    0.01390   -0.00982   -0.02969
 42 Cu    0.02965    0.00957   -0.03033
 43 Cu   -0.00277    0.00033   -0.00696
 44 Cu   -0.00082   -0.00868    0.00779
 45 Cu   -0.00262   -0.01693    0.00393
 46 Cu   -0.00533   -0.01689    0.00542
 47 Cu   -0.00367   -0.01780    0.00197
 48 H    -0.00126   -0.00554    0.00435
 49 H    -0.00151   -0.00051    0.02314
 50 H    -0.00306    0.00350    0.03783
 51 H     0.00923   -0.00940   -0.00292
 52 H    -0.08328    0.26935   -0.00665
 53 H     0.00881   -0.00115   -0.00040
 54 H    -0.00484   -0.00188   -0.00712
 55 H    -0.00159    0.00593    0.03715
 56 H     0.00218   -0.00570    0.04011
 57 H    -0.00007   -0.00083   -0.00051
 58 H    -0.00333   -0.00709   -0.00286
 59 H     0.00366    0.00237    0.00144
 60 H     0.00731    0.00029    0.00250
 61 H    -0.00254   -0.00203    0.00047
 62 H     0.00149   -0.00241    0.00202
 63 H    -0.00235   -0.00922    0.00001
 64 H    -0.00362   -0.00870    0.00674
 65 O    -0.01028    0.00068   -0.00633
 66 O     0.00886   -0.02426    0.00334
 67 O    -0.00097   -0.00378    0.00142
 68 O     0.00571   -0.00164    0.05741
 69 O    -0.00403   -0.00400   -0.00029
 70 O     0.00201   -0.00506    0.00671
 71 O     0.00278   -0.00274   -0.00055
 72 O    -0.00353   -0.01088    0.00222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189927    1.476176   14.192931    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476634    3.693817   14.180396    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754330    1.475681   14.196799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028661    3.702853   14.216519    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355621    4.429279   16.277977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066760    2.188576   16.287547    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803195    4.413282   16.359250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489252    2.184673   16.289271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756105    5.918158   14.203785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040513    8.149382   14.191158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323830    5.921802   14.194334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608090    8.152139   14.189357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619254    6.666423   16.274684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340727    8.888025   16.286166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067603    6.668185   16.283178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325043    1.471818   14.184180    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627397    3.704192   14.202502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199762    4.417286   16.304088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624537    2.195851   16.272251    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183573    5.923614   14.187757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469272    8.128888   14.204793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764746    8.871692   16.271436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484213    6.630530   16.336218    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200130    8.874316   16.270637    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296303    1.222077   20.045406    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058655    2.075575   19.104421    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867661    2.069911   20.972076    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919550    4.265936   19.991993    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478934    4.714294   17.319825    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625462    3.573246   20.094970    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980496    4.671767   19.035938    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516121    1.281668   20.857268    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245901    3.434666   20.301019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435655    5.907322   20.795689    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727776    6.657904   20.965668    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796722    8.698699   20.044584    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998753    8.827212   19.029620    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597888    7.821434   20.452496    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968928    8.460071   18.974931    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691610    5.611883   20.447972    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610609    7.210829   20.559784    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474746    2.102673   20.000129    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892277    4.226744   19.765348    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096980    8.680669   19.929823    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902959    2.132394   21.211329    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035251    6.783708   21.070738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817346    8.716158   19.993021    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101324    4.466055   19.994138    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157648    6.422279   20.830742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:07  -5.72   +inf  -266.304991    2             
iter:   2  12:52:12  -5.36  -3.67  -266.304578    2             
iter:   3  12:53:17  -6.28  -3.78  -266.303668    2             
iter:   4  12:54:22  -7.53  -4.88  -266.303663    2             

Converged after 4 iterations.

Dipole moment: (27.313947, 29.963636, -1.132921) |e|*Ang

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

Kinetic:       -607.843088
Potential:     +455.927359
External:        +0.000000
XC:            -125.009947
Entropy (-ST):   -0.539466
Local:          +10.891746
--------------------------
Free energy:   -266.573396
Extrapolated:  -266.303663

Fermi level: -3.25614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53535    0.23556
  0   295     -3.42304    0.21036
  0   296     -3.37314    0.19079
  0   297     -3.27537    0.13698

  1   294     -3.64552    0.24501
  1   295     -3.56067    0.23865
  1   296     -3.48699    0.22740
  1   297     -3.37689    0.19247



Forces in eV/Ang:
  0 Cu    0.01368   -0.00137    0.03887
  1 Cu   -0.00191   -0.01078    0.03756
  2 Cu   -0.01053   -0.00076    0.03651
  3 Cu   -0.00060   -0.00033    0.04544
  4 Cu    0.05426   -0.01729   -0.07006
  5 Cu    0.02096   -0.02992    0.01071
  6 Cu    0.00922    0.03382    0.05970
  7 Cu   -0.00044   -0.00552   -0.02144
  8 Cu   -0.00548   -0.00544   -0.00604
  9 Cu   -0.00081   -0.00531   -0.00368
 10 Cu    0.00114   -0.00638   -0.00476
 11 Cu   -0.00544   -0.00299    0.00250
 12 Cu   -0.01655   -0.00622   -0.00478
 13 Cu   -0.00976   -0.00862   -0.00186
 14 Cu   -0.01033   -0.02466   -0.00245
 15 Cu   -0.01057   -0.02543   -0.03044
 16 Cu    0.00423    0.00205    0.02528
 17 Cu    0.00410    0.01059    0.03284
 18 Cu   -0.00184   -0.00103    0.05443
 19 Cu   -0.00218    0.01370    0.04003
 20 Cu    0.01600   -0.00522   -0.02153
 21 Cu    0.02117   -0.02437   -0.01654
 22 Cu   -0.00676   -0.01333   -0.04920
 23 Cu   -0.00032   -0.00267   -0.00037
 24 Cu   -0.00133   -0.00347    0.00064
 25 Cu   -0.00097   -0.00425   -0.00124
 26 Cu   -0.00225   -0.00160   -0.00128
 27 Cu   -0.01029   -0.00413   -0.00549
 28 Cu   -0.00479   -0.00454   -0.00074
 29 Cu   -0.00124   -0.00717   -0.00039
 30 Cu   -0.00251   -0.00031    0.06174
 31 Cu    0.00262   -0.00556    0.03812
 32 Cu    0.03168    0.00109   -0.03099
 33 Cu   -0.00509   -0.01873   -0.07647
 34 Cu   -0.00242   -0.00347   -0.00210
 35 Cu   -0.00556   -0.00371   -0.00538
 36 Cu   -0.01839   -0.01216   -0.01979
 37 Cu   -0.00603   -0.01077   -0.00567
 38 Cu   -0.00181   -0.00156    0.05592
 39 Cu   -0.00141    0.00669    0.05127
 40 Cu    0.01612    0.00877   -0.06223
 41 Cu    0.01386   -0.00983   -0.03263
 42 Cu    0.02986    0.00984   -0.03313
 43 Cu   -0.00398   -0.00037   -0.00893
 44 Cu   -0.00119   -0.00775    0.00592
 45 Cu   -0.00234   -0.01480    0.00291
 46 Cu   -0.00571   -0.01712    0.00512
 47 Cu   -0.00383   -0.01634   -0.00012
 48 H     0.00148   -0.00932    0.00541
 49 H     0.00436   -0.00019    0.03528
 50 H    -0.00454    0.00339    0.03840
 51 H     0.01033   -0.00959   -0.00348
 52 H    -0.08352    0.26806   -0.00652
 53 H     0.00948   -0.00065   -0.00050
 54 H    -0.00544   -0.00102   -0.01113
 55 H    -0.00245    0.00418    0.03643
 56 H     0.00202   -0.00585    0.04004
 57 H    -0.00043   -0.00011   -0.00032
 58 H    -0.00331   -0.00708   -0.00281
 59 H     0.00511    0.00229    0.00121
 60 H     0.00782    0.00030   -0.00003
 61 H    -0.00287   -0.00256    0.00075
 62 H     0.00147   -0.00269    0.00133
 63 H    -0.00217   -0.00894    0.00013
 64 H    -0.00369   -0.00872    0.00683
 65 O    -0.01515    0.00298   -0.01375
 66 O     0.00722   -0.02358    0.00349
 67 O    -0.00076   -0.00465    0.00074
 68 O     0.00738   -0.00123    0.05724
 69 O    -0.00299   -0.00375   -0.00093
 70 O     0.00095   -0.00565    0.00911
 71 O     0.00235   -0.00465    0.00158
 72 O    -0.00371   -0.01068    0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189919    1.476189   14.192936    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476626    3.693826   14.180369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754320    1.475685   14.196802    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028638    3.702862   14.216523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355545    4.429316   16.277964    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066735    2.188594   16.287564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803141    4.413259   16.359243    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489227    2.184702   16.289288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756095    5.918162   14.203817    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040499    8.149392   14.191160    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323818    5.921805   14.194334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608072    8.152154   14.189354    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619225    6.666440   16.274675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340698    8.888034   16.286171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067579    6.668201   16.283176    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.325023    1.471830   14.184183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627359    3.704188   14.202468    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199742    4.417288   16.304044    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624492    2.195844   16.272241    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183555    5.923620   14.187749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469260    8.128908   14.204790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764728    8.871698   16.271453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484170    6.630613   16.336125    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200117    8.874325   16.270643    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296288    1.222089   20.045432    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058663    2.075573   19.104361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867658    2.069931   20.972052    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919559    4.265927   19.991948    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478947    4.713805   17.319909    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625522    3.573222   20.094959    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980426    4.671763   19.035931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516099    1.281700   20.857239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245879    3.434636   20.301091    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435650    5.907316   20.795686    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727750    6.657858   20.965646    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796716    8.698696   20.044579    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998771    8.827124   19.029641    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597865    7.821413   20.452500    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968937    8.460059   18.974936    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691587    5.611836   20.447945    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610587    7.210774   20.559833    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474850    2.102611   20.000277    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892293    4.226638   19.765292    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096969    8.680648   19.929828    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902931    2.132367   21.211364    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035217    6.783696   21.070734    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817364    8.716093   19.992994    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101329    4.466075   19.994062    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157621    6.422216   20.830761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:57:02  -5.99   +inf  -266.304272    2             
iter:   2  12:58:07  -5.65  -3.80  -266.303970    2             
iter:   3  12:59:11  -6.55  -3.94  -266.303548    2             
iter:   4  13:00:16  -7.63  -4.78  -266.303536    2             

Converged after 4 iterations.

Dipole moment: (27.320797, 29.965428, -1.133939) |e|*Ang

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

Kinetic:       -607.977093
Potential:     +456.047866
External:        +0.000000
XC:            -124.996600
Entropy (-ST):   -0.539452
Local:          +10.892017
--------------------------
Free energy:   -266.573262
Extrapolated:  -266.303536

Fermi level: -3.25638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53562    0.23557
  0   295     -3.42326    0.21036
  0   296     -3.37336    0.19078
  0   297     -3.27560    0.13698

  1   294     -3.64580    0.24501
  1   295     -3.56092    0.23865
  1   296     -3.48726    0.22740
  1   297     -3.37717    0.19248



Forces in eV/Ang:
  0 Cu    0.01409   -0.00096    0.03979
  1 Cu   -0.00097   -0.01091    0.03878
  2 Cu   -0.01147   -0.00042    0.03740
  3 Cu   -0.00111   -0.00041    0.04678
  4 Cu    0.05417   -0.01756   -0.06814
  5 Cu    0.02081   -0.02956    0.01286
  6 Cu    0.00929    0.03367    0.05993
  7 Cu   -0.00036   -0.00531   -0.01990
  8 Cu   -0.00445   -0.00636   -0.00588
  9 Cu   -0.00059   -0.00417   -0.00314
 10 Cu    0.00041   -0.00726   -0.00463
 11 Cu   -0.00627   -0.00208    0.00254
 12 Cu   -0.01639   -0.00539   -0.00195
 13 Cu   -0.00888   -0.00904    0.00096
 14 Cu   -0.00975   -0.02186   -0.00228
 15 Cu   -0.01097   -0.02601   -0.02924
 16 Cu    0.00477    0.00176    0.02625
 17 Cu    0.00377    0.01066    0.03354
 18 Cu   -0.00148   -0.00133    0.05562
 19 Cu   -0.00129    0.01378    0.04077
 20 Cu    0.01626   -0.00511   -0.01984
 21 Cu    0.02136   -0.02453   -0.01455
 22 Cu   -0.00672   -0.01340   -0.04783
 23 Cu   -0.00119   -0.00173    0.00174
 24 Cu   -0.00237   -0.00465    0.00224
 25 Cu   -0.00141   -0.00337   -0.00007
 26 Cu   -0.00150   -0.00266    0.00014
 27 Cu   -0.00914   -0.00376   -0.00382
 28 Cu   -0.00452   -0.00549    0.00204
 29 Cu   -0.00284   -0.00715    0.00090
 30 Cu   -0.00198    0.00011    0.06247
 31 Cu    0.00219   -0.00568    0.03929
 32 Cu    0.03171    0.00123   -0.03012
 33 Cu   -0.00510   -0.01892   -0.07513
 34 Cu   -0.00273   -0.00433   -0.00186
 35 Cu   -0.00485   -0.00277   -0.00516
 36 Cu   -0.01847   -0.01019   -0.01923
 37 Cu   -0.00636   -0.01117   -0.00152
 38 Cu   -0.00271   -0.00185    0.05702
 39 Cu   -0.00198    0.00676    0.05197
 40 Cu    0.01583    0.00884   -0.05984
 41 Cu    0.01387   -0.00972   -0.02961
 42 Cu    0.02961    0.00962   -0.03034
 43 Cu   -0.00264    0.00040   -0.00686
 44 Cu   -0.00082   -0.00882    0.00759
 45 Cu   -0.00269   -0.01695    0.00377
 46 Cu   -0.00509   -0.01672    0.00538
 47 Cu   -0.00369   -0.01786    0.00194
 48 H     0.00366   -0.01313    0.00541
 49 H     0.00868    0.00031    0.04469
 50 H    -0.00642    0.00349    0.03884
 51 H     0.01038   -0.00967   -0.00356
 52 H    -0.08396    0.26778   -0.00648
 53 H     0.01006    0.00036   -0.00054
 54 H    -0.00593   -0.00054   -0.01345
 55 H    -0.00250    0.00358    0.03620
 56 H     0.00237   -0.00661    0.04045
 57 H    -0.00036   -0.00025   -0.00038
 58 H    -0.00365   -0.00714   -0.00286
 59 H     0.00511    0.00212    0.00119
 60 H     0.00825    0.00039   -0.00264
 61 H    -0.00227   -0.00157    0.00003
 62 H     0.00153   -0.00264    0.00192
 63 H    -0.00214   -0.00909    0.00009
 64 H    -0.00400   -0.00850    0.00673
 65 O    -0.02790    0.00957   -0.03222
 66 O     0.00598   -0.02224    0.00360
 67 O    -0.00004   -0.00476    0.00184
 68 O     0.01049    0.00158    0.05689
 69 O    -0.00332   -0.00553   -0.00056
 70 O    -0.00102   -0.00618    0.01228
 71 O     0.00247   -0.00673    0.00768
 72 O    -0.00418   -0.01149    0.00228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189910    1.476204   14.192942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476617    3.693839   14.180336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754307    1.475690   14.196805    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028608    3.702875   14.216527    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355452    4.429363   16.277949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066705    2.188615   16.287587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803073    4.413234   16.359233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489196    2.184737   16.289309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756082    5.918168   14.203859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040480    8.149403   14.191164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323804    5.921809   14.194335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608051    8.152171   14.189351    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619190    6.666462   16.274664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340661    8.888043   16.286181    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067546    6.668221   16.283176    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324997    1.471844   14.184187    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627313    3.704185   14.202426    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199719    4.417293   16.303991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624436    2.195835   16.272234    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183534    5.923629   14.187741    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469246    8.128932   14.204787    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764705    8.871702   16.271476    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484118    6.630717   16.336010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200100    8.874335   16.270652    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296288    1.222075   20.045469    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058713    2.075574   19.104372    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867641    2.069957   20.972027    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919575    4.265915   19.991889    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478962    4.713193   17.320015    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625603    3.573198   20.094945    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980335    4.671764   19.035898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516067    1.281732   20.857201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245852    3.434595   20.301184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435642    5.907310   20.795682    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727717    6.657801   20.965618    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796713    8.698692   20.044572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998796    8.827015   19.029647    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597838    7.821388   20.452504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968949    8.460043   18.974944    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691558    5.611777   20.447913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610558    7.210706   20.559895    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474910    2.102567   20.000357    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892304    4.226511   19.765223    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096959    8.680617   19.929835    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902915    2.132345   21.211406    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035175    6.783675   21.070730    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817374    8.716008   19.992983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101334    4.466086   19.993998    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157586    6.422134   20.830785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:57  -5.92   +inf  -266.304169    2             
iter:   2  13:04:02  -5.58  -3.77  -266.303924    2             
iter:   3  13:05:07  -6.48  -3.91  -266.303378    2             
iter:   4  13:06:12  -7.72  -4.76  -266.303372    2             

Converged after 4 iterations.

Dipole moment: (27.328272, 29.968504, -1.132913) |e|*Ang

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

Kinetic:       -607.798152
Potential:     +455.886034
External:        +0.000000
XC:            -125.014095
Entropy (-ST):   -0.539469
Local:          +10.892576
--------------------------
Free energy:   -266.573106
Extrapolated:  -266.303372

Fermi level: -3.25620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53542    0.23556
  0   295     -3.42310    0.21036
  0   296     -3.37322    0.19079
  0   297     -3.27543    0.13698

  1   294     -3.64552    0.24501
  1   295     -3.56077    0.23865
  1   296     -3.48707    0.22740
  1   297     -3.37696    0.19247



Forces in eV/Ang:
  0 Cu    0.01363   -0.00141    0.03871
  1 Cu   -0.00211   -0.01079    0.03740
  2 Cu   -0.01038   -0.00082    0.03631
  3 Cu   -0.00048   -0.00034    0.04528
  4 Cu    0.05430   -0.01735   -0.07041
  5 Cu    0.02099   -0.02979    0.01032
  6 Cu    0.00905    0.03386    0.05939
  7 Cu   -0.00052   -0.00544   -0.02179
  8 Cu   -0.00558   -0.00528   -0.00601
  9 Cu   -0.00093   -0.00560   -0.00360
 10 Cu    0.00119   -0.00612   -0.00461
 11 Cu   -0.00526   -0.00331    0.00237
 12 Cu   -0.01574   -0.00700   -0.00475
 13 Cu   -0.00954   -0.00876   -0.00181
 14 Cu   -0.00991   -0.02461   -0.00275
 15 Cu   -0.01051   -0.02529   -0.03049
 16 Cu    0.00414    0.00217    0.02510
 17 Cu    0.00414    0.01056    0.03263
 18 Cu   -0.00190   -0.00097    0.05430
 19 Cu   -0.00229    0.01368    0.03989
 20 Cu    0.01596   -0.00524   -0.02188
 21 Cu    0.02111   -0.02442   -0.01683
 22 Cu   -0.00681   -0.01332   -0.04963
 23 Cu   -0.00023   -0.00285   -0.00102
 24 Cu   -0.00113   -0.00333    0.00050
 25 Cu   -0.00100   -0.00436   -0.00151
 26 Cu   -0.00228   -0.00145   -0.00139
 27 Cu   -0.01028   -0.00428   -0.00583
 28 Cu   -0.00469   -0.00418   -0.00078
 29 Cu   -0.00124   -0.00732   -0.00058
 30 Cu   -0.00262   -0.00042    0.06162
 31 Cu    0.00270   -0.00555    0.03797
 32 Cu    0.03164    0.00121   -0.03123
 33 Cu   -0.00504   -0.01874   -0.07692
 34 Cu   -0.00238   -0.00339   -0.00208
 35 Cu   -0.00534   -0.00377   -0.00483
 36 Cu   -0.01804   -0.01241   -0.01938
 37 Cu   -0.00604   -0.01038   -0.00515
 38 Cu   -0.00166   -0.00148    0.05576
 39 Cu   -0.00133    0.00667    0.05103
 40 Cu    0.01607    0.00877   -0.06275
 41 Cu    0.01388   -0.00988   -0.03308
 42 Cu    0.02993    0.00983   -0.03368
 43 Cu   -0.00400   -0.00060   -0.00911
 44 Cu   -0.00116   -0.00761    0.00556
 45 Cu   -0.00218   -0.01417    0.00233
 46 Cu   -0.00539   -0.01744    0.00519
 47 Cu   -0.00406   -0.01577   -0.00046
 48 H     0.00425   -0.01418    0.00541
 49 H     0.01012    0.00066    0.04788
 50 H    -0.00616    0.00339    0.03876
 51 H     0.01118   -0.00986   -0.00402
 52 H    -0.08437    0.26637   -0.00636
 53 H     0.00981   -0.00031   -0.00052
 54 H    -0.00629   -0.00041   -0.01498
 55 H    -0.00277    0.00252    0.03577
 56 H     0.00208   -0.00623    0.03990
 57 H    -0.00071    0.00031   -0.00010
 58 H    -0.00338   -0.00713   -0.00273
 59 H     0.00630    0.00196    0.00120
 60 H     0.00835    0.00023   -0.00296
 61 H    -0.00285   -0.00255    0.00056
 62 H     0.00133   -0.00299    0.00072
 63 H    -0.00199   -0.00901    0.00013
 64 H    -0.00398   -0.00867    0.00688
 65 O    -0.03325    0.01267   -0.03980
 66 O     0.00474   -0.02140    0.00359
 67 O    -0.00051   -0.00515    0.00094
 68 O     0.01243    0.00155    0.05683
 69 O    -0.00208   -0.00470   -0.00136
 70 O    -0.00225   -0.00601    0.01519
 71 O     0.00198   -0.00873    0.00953
 72 O    -0.00405   -0.01141    0.00289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189898    1.476224   14.192948    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476605    3.693852   14.180296    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754291    1.475698   14.196808    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028572    3.702889   14.216532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355339    4.429419   16.277928    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066667    2.188641   16.287613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802990    4.413199   16.359219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489157    2.184779   16.289332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756067    5.918174   14.203905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040458    8.149417   14.191166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323786    5.921814   14.194335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.608024    8.152193   14.189346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619145    6.666488   16.274648    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340616    8.888057   16.286189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067507    6.668245   16.283172    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324966    1.471862   14.184192    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627257    3.704179   14.202375    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199691    4.417297   16.303924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624367    2.195826   16.272221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183507    5.923639   14.187728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469228    8.128963   14.204782    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764677    8.871711   16.271500    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484055    6.630844   16.335866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200078    8.874349   16.270659    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296307    1.222028   20.045518    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058817    2.075578   19.104474    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867607    2.069990   20.972001    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919602    4.265898   19.991813    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478976    4.712432   17.320145    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625708    3.573173   20.094927    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980217    4.671771   19.035830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516024    1.281761   20.857150    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245819    3.434541   20.301301    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435632    5.907307   20.795679    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727674    6.657731   20.965584    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796719    8.698686   20.044563    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998831    8.826880   19.029634    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597803    7.821358   20.452508    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968963    8.460023   18.974951    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691524    5.611705   20.447872    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610520    7.210623   20.559972    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474904    2.102552   20.000339    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892307    4.226362   19.765137    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096947    8.680575   19.929842    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902919    2.132331   21.211458    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035129    6.783645   21.070723    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817373    8.715900   19.992997    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101338    4.466081   19.993955    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157541    6.422029   20.830815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:51  -5.81   +inf  -266.304296    2             
iter:   2  13:09:56  -5.48  -3.70  -266.303862    2             
iter:   3  13:11:01  -6.37  -3.85  -266.303219    2             
iter:   4  13:12:06  -7.51  -4.61  -266.303200    2             

Converged after 4 iterations.

Dipole moment: (27.337508, 29.971108, -1.134083) |e|*Ang

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

Kinetic:       -608.002193
Potential:     +456.070823
External:        +0.000000
XC:            -124.995214
Entropy (-ST):   -0.539452
Local:          +10.893109
--------------------------
Free energy:   -266.572926
Extrapolated:  -266.303200

Fermi level: -3.25649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53577    0.23557
  0   295     -3.42336    0.21035
  0   296     -3.37347    0.19078
  0   297     -3.27570    0.13697

  1   294     -3.64584    0.24501
  1   295     -3.56106    0.23865
  1   296     -3.48737    0.22740
  1   297     -3.37728    0.19248



Forces in eV/Ang:
  0 Cu    0.01412   -0.00091    0.03975
  1 Cu   -0.00086   -0.01094    0.03860
  2 Cu   -0.01160   -0.00033    0.03728
  3 Cu   -0.00119   -0.00045    0.04664
  4 Cu    0.05419   -0.01759   -0.06805
  5 Cu    0.02072   -0.02966    0.01297
  6 Cu    0.00924    0.03362    0.05987
  7 Cu   -0.00033   -0.00541   -0.01978
  8 Cu   -0.00451   -0.00655   -0.00558
  9 Cu   -0.00084   -0.00399   -0.00257
 10 Cu    0.00029   -0.00740   -0.00422
 11 Cu   -0.00610   -0.00211    0.00261
 12 Cu   -0.01540   -0.00528   -0.00178
 13 Cu   -0.00905   -0.00936    0.00091
 14 Cu   -0.00924   -0.02109   -0.00245
 15 Cu   -0.01092   -0.02591   -0.02883
 16 Cu    0.00484    0.00168    0.02608
 17 Cu    0.00374    0.01071    0.03341
 18 Cu   -0.00146   -0.00140    0.05549
 19 Cu   -0.00123    0.01382    0.04071
 20 Cu    0.01622   -0.00504   -0.01957
 21 Cu    0.02125   -0.02444   -0.01421
 22 Cu   -0.00667   -0.01332   -0.04768
 23 Cu   -0.00135   -0.00162    0.00160
 24 Cu   -0.00235   -0.00492    0.00254
 25 Cu   -0.00134   -0.00313    0.00026
 26 Cu   -0.00130   -0.00291    0.00056
 27 Cu   -0.00886   -0.00392   -0.00344
 28 Cu   -0.00440   -0.00605    0.00206
 29 Cu   -0.00304   -0.00724    0.00135
 30 Cu   -0.00190    0.00019    0.06235
 31 Cu    0.00217   -0.00571    0.03911
 32 Cu    0.03169    0.00125   -0.02996
 33 Cu   -0.00518   -0.01894   -0.07515
 34 Cu   -0.00256   -0.00454   -0.00165
 35 Cu   -0.00447   -0.00250   -0.00431
 36 Cu   -0.01814   -0.00973   -0.01856
 37 Cu   -0.00591   -0.01088   -0.00146
 38 Cu   -0.00280   -0.00193    0.05687
 39 Cu   -0.00202    0.00679    0.05198
 40 Cu    0.01585    0.00890   -0.05952
 41 Cu    0.01379   -0.00975   -0.02919
 42 Cu    0.02961    0.00984   -0.03011
 43 Cu   -0.00249    0.00048   -0.00631
 44 Cu   -0.00083   -0.00903    0.00770
 45 Cu   -0.00280   -0.01696    0.00393
 46 Cu   -0.00482   -0.01662    0.00582
 47 Cu   -0.00367   -0.01799    0.00208
 48 H     0.00360   -0.01376    0.00471
 49 H     0.00740    0.00071    0.04230
 50 H    -0.00605    0.00343    0.03866
 51 H     0.00991   -0.00990   -0.00387
 52 H    -0.08495    0.26581   -0.00631
 53 H     0.00959   -0.00049   -0.00041
 54 H    -0.00619   -0.00089   -0.01280
 55 H    -0.00195    0.00378    0.03639
 56 H     0.00225   -0.00667    0.04003
 57 H    -0.00030   -0.00059   -0.00039
 58 H    -0.00371   -0.00725   -0.00280
 59 H     0.00496    0.00165    0.00133
 60 H     0.00813   -0.00018   -0.00251
 61 H    -0.00209   -0.00139   -0.00031
 62 H     0.00143   -0.00293    0.00149
 63 H    -0.00211   -0.00936   -0.00005
 64 H    -0.00427   -0.00866    0.00682
 65 O    -0.03649    0.01533   -0.04347
 66 O     0.00406   -0.02019    0.00404
 67 O    -0.00002   -0.00415    0.00282
 68 O     0.01210    0.00334    0.05646
 69 O    -0.00292   -0.00643   -0.00080
 70 O    -0.00266   -0.00624    0.01473
 71 O     0.00259   -0.00855    0.01168
 72 O    -0.00460   -0.01180    0.00222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189884    1.476246   14.192956    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476589    3.693871   14.180248    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754270    1.475705   14.196813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028527    3.702907   14.216538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355203    4.429489   16.277905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066620    2.188672   16.287648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802890    4.413163   16.359202    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489108    2.184828   16.289359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756046    5.918184   14.203966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040429    8.149433   14.191172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323764    5.921822   14.194336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607993    8.152219   14.189342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619092    6.666521   16.274630    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340561    8.888070   16.286202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067455    6.668275   16.283171    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324927    1.471882   14.184197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627189    3.704176   14.202315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199658    4.417306   16.303844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624282    2.195815   16.272211    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183475    5.923654   14.187717    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469206    8.128998   14.204777    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764642    8.871718   16.271530    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483978    6.631002   16.335691    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200051    8.874363   16.270671    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296347    1.221942   20.045580    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058980    2.075588   19.104674    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867554    2.070030   20.971974    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919638    4.265875   19.991716    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478991    4.711489   17.320307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625841    3.573147   20.094904    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980067    4.671783   19.035726    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515969    1.281789   20.857087    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245780    3.434470   20.301449    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435618    5.907303   20.795675    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727620    6.657643   20.965542    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796730    8.698677   20.044551    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998878    8.826713   19.029600    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597763    7.821323   20.452510    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968981    8.459997   18.974961    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691482    5.611615   20.447823    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610472    7.210520   20.560067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474809    2.102579   20.000192    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892299    4.226187   19.765033    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096936    8.680521   19.929856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902946    2.132331   21.211521    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035073    6.783599   21.070713    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817357    8.715764   19.993041    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101343    4.466056   19.993941    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157482    6.421895   20.830852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:57  -5.67   +inf  -266.304341    3             
iter:   2  13:16:02  -5.36  -3.65  -266.303896    2             
iter:   3  13:17:07  -6.26  -3.79  -266.302988    2             
iter:   4  13:18:12  -7.47  -4.64  -266.302976    2             

Converged after 4 iterations.

Dipole moment: (27.346810, 29.975967, -1.132847) |e|*Ang

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

Kinetic:       -607.737275
Potential:     +455.832564
External:        +0.000000
XC:            -125.022403
Entropy (-ST):   -0.539470
Local:          +10.893873
--------------------------
Free energy:   -266.572711
Extrapolated:  -266.302976

Fermi level: -3.25626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53550    0.23556
  0   295     -3.42313    0.21035
  0   296     -3.37329    0.19080
  0   297     -3.27547    0.13697

  1   294     -3.64548    0.24500
  1   295     -3.56089    0.23866
  1   296     -3.48713    0.22740
  1   297     -3.37702    0.19247



Forces in eV/Ang:
  0 Cu    0.01359   -0.00149    0.03838
  1 Cu   -0.00228   -0.01078    0.03717
  2 Cu   -0.01025   -0.00094    0.03603
  3 Cu   -0.00037   -0.00035    0.04508
  4 Cu    0.05434   -0.01739   -0.07090
  5 Cu    0.02102   -0.02961    0.00991
  6 Cu    0.00884    0.03395    0.05892
  7 Cu   -0.00063   -0.00535   -0.02218
  8 Cu   -0.00559   -0.00515   -0.00600
  9 Cu   -0.00106   -0.00589   -0.00352
 10 Cu    0.00118   -0.00583   -0.00448
 11 Cu   -0.00506   -0.00365    0.00220
 12 Cu   -0.01466   -0.00809   -0.00436
 13 Cu   -0.00916   -0.00898   -0.00135
 14 Cu   -0.00912   -0.02454   -0.00289
 15 Cu   -0.01041   -0.02497   -0.02998
 16 Cu    0.00406    0.00234    0.02488
 17 Cu    0.00416    0.01052    0.03236
 18 Cu   -0.00195   -0.00087    0.05405
 19 Cu   -0.00238    0.01364    0.03957
 20 Cu    0.01593   -0.00534   -0.02238
 21 Cu    0.02105   -0.02446   -0.01718
 22 Cu   -0.00692   -0.01328   -0.05024
 23 Cu   -0.00014   -0.00302   -0.00186
 24 Cu   -0.00097   -0.00329    0.00030
 25 Cu   -0.00107   -0.00442   -0.00186
 26 Cu   -0.00224   -0.00137   -0.00151
 27 Cu   -0.01027   -0.00441   -0.00587
 28 Cu   -0.00450   -0.00372   -0.00047
 29 Cu   -0.00128   -0.00752   -0.00053
 30 Cu   -0.00271   -0.00060    0.06137
 31 Cu    0.00277   -0.00552    0.03772
 32 Cu    0.03162    0.00134   -0.03157
 33 Cu   -0.00501   -0.01875   -0.07743
 34 Cu   -0.00235   -0.00336   -0.00202
 35 Cu   -0.00499   -0.00372   -0.00413
 36 Cu   -0.01763   -0.01290   -0.01843
 37 Cu   -0.00601   -0.00994   -0.00426
 38 Cu   -0.00152   -0.00133    0.05553
 39 Cu   -0.00128    0.00663    0.05062
 40 Cu    0.01596    0.00877   -0.06329
 41 Cu    0.01391   -0.00995   -0.03354
 42 Cu    0.02999    0.00986   -0.03430
 43 Cu   -0.00392   -0.00081   -0.00928
 44 Cu   -0.00110   -0.00755    0.00517
 45 Cu   -0.00196   -0.01337    0.00205
 46 Cu   -0.00490   -0.01754    0.00531
 47 Cu   -0.00438   -0.01505   -0.00053
 48 H    -0.00022   -0.00857    0.00338
 49 H     0.00001    0.00063    0.02673
 50 H    -0.00272    0.00333    0.03750
 51 H     0.00964   -0.01016   -0.00412
 52 H    -0.08559    0.26373   -0.00602
 53 H     0.00795   -0.00313   -0.00024
 54 H    -0.00607   -0.00213   -0.00890
 55 H    -0.00120    0.00458    0.03670
 56 H     0.00163   -0.00532    0.03871
 57 H    -0.00053   -0.00062   -0.00012
 58 H    -0.00308   -0.00734   -0.00259
 59 H     0.00517    0.00136    0.00166
 60 H     0.00749   -0.00097    0.00161
 61 H    -0.00304   -0.00297    0.00061
 62 H     0.00107   -0.00326   -0.00002
 63 H    -0.00212   -0.00967   -0.00016
 64 H    -0.00420   -0.00915    0.00718
 65 O    -0.03221    0.01444   -0.03613
 66 O     0.00407   -0.01976    0.00402
 67 O    -0.00116   -0.00382    0.00166
 68 O     0.01126    0.00166    0.05604
 69 O    -0.00177   -0.00464   -0.00169
 70 O    -0.00215   -0.00555    0.01471
 71 O     0.00200   -0.00875    0.00915
 72 O    -0.00444   -0.01125    0.00325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189865    1.476276   14.192964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476568    3.693891   14.180188    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754246    1.475717   14.196819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028474    3.702927   14.216544    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355042    4.429568   16.277874    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066563    2.188709   16.287687    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802769    4.413113   16.359180    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489048    2.184884   16.289387    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.756022    5.918192   14.204032    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040397    8.149454   14.191175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323737    5.921830   14.194334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607953    8.152252   14.189334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619026    6.666560   16.274604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340494    8.888090   16.286214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067394    6.668309   16.283166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324881    1.471909   14.184203    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627107    3.704170   14.202244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199619    4.417310   16.303747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624179    2.195805   16.272196    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183435    5.923669   14.187699    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469178    8.129044   14.204767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764601    8.871734   16.271562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483885    6.631191   16.335476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200016    8.874386   16.270680    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296399    1.221826   20.045654    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059187    2.075603   19.104935    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867489    2.070080   20.971944    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919684    4.265845   19.991593    ( 0.0000,  0.0000,  0.0000)
  52 H      2.479002    4.710331   17.320506    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626002    3.573110   20.094877    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979878    4.671798   19.035593    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515901    1.281819   20.857012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245731    3.434384   20.301629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435599    5.907299   20.795672    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727554    6.657534   20.965491    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796748    8.698663   20.044537    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998936    8.826505   19.029554    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597712    7.821278   20.452513    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969002    8.459963   18.974967    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691431    5.611503   20.447761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610411    7.210394   20.560185    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474624    2.102654   19.999918    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892277    4.225983   19.764907    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096922    8.680453   19.929874    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902996    2.132342   21.211594    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035010    6.783541   21.070698    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817326    8.715596   19.993118    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101348    4.466009   19.993954    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157407    6.421728   20.830899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:58  -5.62   +inf  -266.304306    2             
iter:   2  13:24:02  -5.31  -3.62  -266.303680    2             
iter:   3  13:25:07  -6.21  -3.77  -266.302733    2             
iter:   4  13:26:12  -7.32  -4.49  -266.302705    2             
iter:   5  13:27:17  -7.75  -4.79  -266.302699    2             

Converged after 5 iterations.

Dipole moment: (27.359142, 29.980141, -1.132661) |e|*Ang

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

Kinetic:       -607.830268
Potential:     +455.919107
External:        +0.000000
XC:            -125.015595
Entropy (-ST):   -0.539460
Local:          +10.893787
--------------------------
Free energy:   -266.572429
Extrapolated:  -266.302699

Fermi level: -3.25616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53539    0.23556
  0   295     -3.42302    0.21035
  0   296     -3.37321    0.19081
  0   297     -3.27537    0.13697

  1   294     -3.64531    0.24500
  1   295     -3.56078    0.23865
  1   296     -3.48703    0.22740
  1   297     -3.37693    0.19247



Forces in eV/Ang:
  0 Cu    0.01397   -0.00109    0.03807
  1 Cu   -0.00130   -0.01092    0.03689
  2 Cu   -0.01118   -0.00051    0.03564
  3 Cu   -0.00091   -0.00048    0.04485
  4 Cu    0.05433   -0.01760   -0.07015
  5 Cu    0.02078   -0.02958    0.01104
  6 Cu    0.00893    0.03372    0.05850
  7 Cu   -0.00051   -0.00535   -0.02154
  8 Cu   -0.00497   -0.00595   -0.00678
  9 Cu   -0.00131   -0.00466   -0.00406
 10 Cu    0.00045   -0.00676   -0.00536
 11 Cu   -0.00571   -0.00274    0.00119
 12 Cu   -0.01387   -0.00633   -0.00486
 13 Cu   -0.00897   -0.00971   -0.00274
 14 Cu   -0.00981   -0.02004   -0.00385
 15 Cu   -0.01094   -0.02597   -0.03143
 16 Cu    0.00459    0.00190    0.02439
 17 Cu    0.00384    0.01064    0.03170
 18 Cu   -0.00158   -0.00123    0.05375
 19 Cu   -0.00156    0.01375    0.03906
 20 Cu    0.01602   -0.00512   -0.02144
 21 Cu    0.02102   -0.02435   -0.01603
 22 Cu   -0.00683   -0.01321   -0.04970
 23 Cu   -0.00106   -0.00213   -0.00111
 24 Cu   -0.00172   -0.00433    0.00034
 25 Cu   -0.00128   -0.00332   -0.00174
 26 Cu   -0.00169   -0.00227   -0.00147
 27 Cu   -0.00869   -0.00478   -0.00562
 28 Cu   -0.00440   -0.00555   -0.00110
 29 Cu   -0.00301   -0.00766   -0.00064
 30 Cu   -0.00216   -0.00008    0.06084
 31 Cu    0.00234   -0.00570    0.03738
 32 Cu    0.03167    0.00139   -0.03141
 33 Cu   -0.00518   -0.01901   -0.07714
 34 Cu   -0.00240   -0.00433   -0.00319
 35 Cu   -0.00412   -0.00271   -0.00449
 36 Cu   -0.01716   -0.00901   -0.01877
 37 Cu   -0.00563   -0.01004   -0.00575
 38 Cu   -0.00242   -0.00174    0.05513
 39 Cu   -0.00177    0.00673    0.05026
 40 Cu    0.01587    0.00892   -0.06179
 41 Cu    0.01384   -0.00992   -0.03147
 42 Cu    0.02987    0.01007   -0.03263
 43 Cu   -0.00292   -0.00024   -0.00809
 44 Cu   -0.00091   -0.00848    0.00512
 45 Cu   -0.00251   -0.01545    0.00142
 46 Cu   -0.00476   -0.01879    0.00559
 47 Cu   -0.00409   -0.01680   -0.00095
 48 H    -0.00492   -0.00156    0.00233
 49 H    -0.01223   -0.00047    0.00047
 50 H     0.00021    0.00300    0.03683
 51 H     0.00671   -0.01000   -0.00348
 52 H    -0.08634    0.26378   -0.00618
 53 H     0.00639   -0.00478    0.00013
 54 H    -0.00469   -0.00365   -0.00074
 55 H     0.00053    0.00771    0.03842
 56 H     0.00133   -0.00445    0.03776
 57 H     0.00023   -0.00232   -0.00061
 58 H    -0.00309   -0.00731   -0.00252
 59 H     0.00274    0.00103    0.00192
 60 H     0.00638   -0.00159    0.00684
 61 H    -0.00258   -0.00232    0.00016
 62 H     0.00112   -0.00317    0.00072
 63 H    -0.00239   -0.01018   -0.00049
 64 H    -0.00427   -0.00928    0.00699
 65 O    -0.01226    0.00556   -0.00485
 66 O     0.00770   -0.01980    0.00675
 67 O    -0.00144   -0.00147    0.00380
 68 O     0.00456   -0.00085    0.05619
 69 O    -0.00353   -0.00409   -0.00089
 70 O     0.00102   -0.00279    0.00765
 71 O     0.00342   -0.00270    0.00099
 72 O    -0.00396   -0.01130    0.00213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189841    1.476311   14.192970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476541    3.693917   14.180113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754216    1.475731   14.196822    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028408    3.702950   14.216546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354854    4.429664   16.277829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066494    2.188751   16.287726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802620    4.413063   16.359149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488972    2.184944   16.289408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755991    5.918203   14.204107    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040358    8.149478   14.191175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323704    5.921842   14.194327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607906    8.152291   14.189321    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618949    6.666604   16.274569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340413    8.888112   16.286222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067315    6.668348   16.283156    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324824    1.471939   14.184205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627010    3.704165   14.202159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199575    4.417323   16.303628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624054    2.195795   16.272168    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183387    5.923687   14.187675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469146    8.129098   14.204748    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764551    8.871753   16.271594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483775    6.631414   16.335215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199971    8.874412   16.270684    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296446    1.221703   20.045738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059400    2.075620   19.105167    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867420    2.070139   20.971907    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919732    4.265805   19.991441    ( 0.0000,  0.0000,  0.0000)
  52 H      2.479008    4.708909   17.320749    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626190    3.573055   20.094846    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979648    4.671810   19.035455    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515826    1.281865   20.856930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245669    3.434282   20.301846    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435579    5.907288   20.795667    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727474    6.657400   20.965430    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796766    8.698643   20.044522    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999003    8.826244   19.029515    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597650    7.821224   20.452515    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969026    8.459920   18.974974    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691369    5.611363   20.447684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610334    7.210237   20.560330    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474409    2.102750   19.999613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892255    4.225743   19.764763    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096903    8.680380   19.929905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903048    2.132357   21.211682    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034932    6.783471   21.070680    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817288    8.715401   19.993210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101357    4.465959   19.993966    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157316    6.421521   20.830954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:56  -5.60   +inf  -266.303943    2             
iter:   2  13:32:01  -5.31  -3.63  -266.303308    2             
iter:   3  13:33:06  -6.23  -3.75  -266.302348    2             
iter:   4  13:34:11  -7.39  -4.67  -266.302332    2             
iter:   5  13:35:16  -7.79  -4.86  -266.302328    2             

Converged after 5 iterations.

Dipole moment: (27.373288, 29.985607, -1.132567) |e|*Ang

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

Kinetic:       -607.841721
Potential:     +455.931684
External:        +0.000000
XC:            -125.015930
Entropy (-ST):   -0.539458
Local:          +10.893367
--------------------------
Free energy:   -266.572057
Extrapolated:  -266.302328

Fermi level: -3.25605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53528    0.23557
  0   295     -3.42289    0.21034
  0   296     -3.37312    0.19082
  0   297     -3.27525    0.13697

  1   294     -3.64511    0.24499
  1   295     -3.56069    0.23866
  1   296     -3.48692    0.22740
  1   297     -3.37682    0.19247



Forces in eV/Ang:
  0 Cu    0.01390   -0.00113    0.03852
  1 Cu   -0.00158   -0.01101    0.03719
  2 Cu   -0.01097   -0.00054    0.03607
  3 Cu   -0.00076   -0.00056    0.04514
  4 Cu    0.05435   -0.01765   -0.07053
  5 Cu    0.02078   -0.02965    0.01062
  6 Cu    0.00879    0.03371    0.05840
  7 Cu   -0.00056   -0.00547   -0.02173
  8 Cu   -0.00526   -0.00591   -0.00688
  9 Cu   -0.00167   -0.00451   -0.00375
 10 Cu    0.00048   -0.00669   -0.00536
 11 Cu   -0.00536   -0.00275    0.00106
 12 Cu   -0.01277   -0.00629   -0.00468
 13 Cu   -0.00891   -0.00969   -0.00291
 14 Cu   -0.00954   -0.01967   -0.00395
 15 Cu   -0.01103   -0.02528   -0.03105
 16 Cu    0.00445    0.00202    0.02478
 17 Cu    0.00389    0.01071    0.03219
 18 Cu   -0.00166   -0.00119    0.05413
 19 Cu   -0.00175    0.01381    0.03957
 20 Cu    0.01594   -0.00509   -0.02162
 21 Cu    0.02089   -0.02420   -0.01614
 22 Cu   -0.00685   -0.01303   -0.04977
 23 Cu   -0.00117   -0.00214   -0.00156
 24 Cu   -0.00150   -0.00450    0.00018
 25 Cu   -0.00109   -0.00332   -0.00172
 26 Cu   -0.00162   -0.00247   -0.00144
 27 Cu   -0.00838   -0.00518   -0.00530
 28 Cu   -0.00416   -0.00601   -0.00110
 29 Cu   -0.00297   -0.00794   -0.00033
 30 Cu   -0.00231   -0.00016    0.06131
 31 Cu    0.00246   -0.00578    0.03772
 32 Cu    0.03163    0.00135   -0.03142
 33 Cu   -0.00519   -0.01905   -0.07733
 34 Cu   -0.00215   -0.00437   -0.00339
 35 Cu   -0.00386   -0.00247   -0.00392
 36 Cu   -0.01711   -0.00888   -0.01804
 37 Cu   -0.00526   -0.00943   -0.00581
 38 Cu   -0.00219   -0.00169    0.05552
 39 Cu   -0.00162    0.00678    0.05076
 40 Cu    0.01585    0.00895   -0.06201
 41 Cu    0.01384   -0.00996   -0.03177
 42 Cu    0.02993    0.01028   -0.03296
 43 Cu   -0.00297   -0.00034   -0.00781
 44 Cu   -0.00104   -0.00874    0.00481
 45 Cu   -0.00260   -0.01553    0.00152
 46 Cu   -0.00475   -0.01869    0.00600
 47 Cu   -0.00423   -0.01705   -0.00082
 48 H    -0.01090    0.00705    0.00081
 49 H    -0.02446   -0.00143   -0.02608
 50 H     0.00395    0.00283    0.03561
 51 H     0.00440   -0.01013   -0.00323
 52 H    -0.08730    0.26204   -0.00598
 53 H     0.00452   -0.00711    0.00034
 54 H    -0.00382   -0.00539    0.00709
 55 H     0.00206    0.01032    0.03971
 56 H     0.00075   -0.00304    0.03633
 57 H     0.00055   -0.00348   -0.00081
 58 H    -0.00275   -0.00740   -0.00240
 59 H     0.00103    0.00059    0.00231
 60 H     0.00535   -0.00273    0.01284
 61 H    -0.00288   -0.00282    0.00043
 62 H     0.00102   -0.00312    0.00102
 63 H    -0.00260   -0.01070   -0.00077
 64 H    -0.00429   -0.00983    0.00718
 65 O     0.00689   -0.00319    0.02373
 66 O     0.00993   -0.02005    0.00774
 67 O    -0.00193   -0.00027    0.00347
 68 O    -0.00123   -0.00359    0.05560
 69 O    -0.00398   -0.00280   -0.00104
 70 O     0.00438   -0.00163    0.00130
 71 O     0.00385    0.00137   -0.00724
 72 O    -0.00396   -0.01046    0.00254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189811    1.476354   14.192972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476504    3.693949   14.180021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754178    1.475747   14.196821    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028330    3.702980   14.216543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354637    4.429781   16.277769    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066410    2.188799   16.287764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802439    4.413015   16.359106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488876    2.185010   16.289420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755952    5.918218   14.204191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040311    8.149505   14.191170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323664    5.921860   14.194314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607849    8.152338   14.189301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618860    6.666654   16.274524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340316    8.888134   16.286225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067214    6.668393   16.283143    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324757    1.471975   14.184200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626897    3.704163   14.202059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199525    4.417349   16.303485    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623906    2.195789   16.272125    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183331    5.923709   14.187647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469105    8.129161   14.204719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764490    8.871773   16.271626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483642    6.631678   16.334901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199915    8.874442   16.270681    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296460    1.221612   20.045827    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059562    2.075636   19.105238    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867367    2.070211   20.971860    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919771    4.265754   19.991254    ( 0.0000,  0.0000,  0.0000)
  52 H      2.479004    4.707167   17.321046    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626404    3.572965   20.094812    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979372    4.671811   19.035350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515747    1.281943   20.856848    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245589    3.434167   20.302103    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435557    5.907263   20.795659    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727379    6.657235   20.965357    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796775    8.698613   20.044507    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999076    8.825913   19.029512    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597573    7.821156   20.452517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969054    8.459866   18.974982    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691292    5.611184   20.447586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610238    7.210041   20.560509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474249    2.102830   19.999408    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892243    4.225457   19.764603    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096876    8.680304   19.929950    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903074    2.132366   21.211786    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034833    6.783390   21.070657    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817258    8.715179   19.993287    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101375    4.465923   19.993939    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157203    6.421270   20.831022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:56  -5.54   +inf  -266.303578    2             
iter:   2  13:40:01  -5.30  -3.63  -266.302892    2             
iter:   3  13:41:06  -6.21  -3.75  -266.301896    2             
iter:   4  13:42:11  -7.17  -4.69  -266.301876    2             
iter:   5  13:43:16  -7.84  -4.89  -266.301875    2             

Converged after 5 iterations.

Dipole moment: (27.391029, 29.992890, -1.132814) |e|*Ang

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

Kinetic:       -607.876002
Potential:     +455.964704
External:        +0.000000
XC:            -125.012955
Entropy (-ST):   -0.539452
Local:          +10.892104
--------------------------
Free energy:   -266.571601
Extrapolated:  -266.301875

Fermi level: -3.25596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53518    0.23556
  0   295     -3.42277    0.21033
  0   296     -3.37304    0.19082
  0   297     -3.27515    0.13696

  1   294     -3.64494    0.24499
  1   295     -3.56063    0.23866
  1   296     -3.48683    0.22740
  1   297     -3.37674    0.19248



Forces in eV/Ang:
  0 Cu    0.01395   -0.00106    0.03918
  1 Cu   -0.00153   -0.01103    0.03790
  2 Cu   -0.01105   -0.00046    0.03674
  3 Cu   -0.00079   -0.00057    0.04589
  4 Cu    0.05437   -0.01775   -0.07005
  5 Cu    0.02074   -0.02952    0.01112
  6 Cu    0.00868    0.03366    0.05864
  7 Cu   -0.00058   -0.00539   -0.02121
  8 Cu   -0.00526   -0.00601   -0.00651
  9 Cu   -0.00173   -0.00466   -0.00320
 10 Cu    0.00044   -0.00664   -0.00493
 11 Cu   -0.00515   -0.00301    0.00120
 12 Cu   -0.01190   -0.00720   -0.00348
 13 Cu   -0.00855   -0.00986   -0.00166
 14 Cu   -0.00837   -0.02009   -0.00379
 15 Cu   -0.01094   -0.02477   -0.02952
 16 Cu    0.00448    0.00197    0.02549
 17 Cu    0.00385    0.01074    0.03284
 18 Cu   -0.00166   -0.00124    0.05483
 19 Cu   -0.00170    0.01384    0.04020
 20 Cu    0.01592   -0.00502   -0.02109
 21 Cu    0.02082   -0.02430   -0.01553
 22 Cu   -0.00685   -0.01310   -0.04941
 23 Cu   -0.00118   -0.00215   -0.00182
 24 Cu   -0.00148   -0.00457    0.00057
 25 Cu   -0.00111   -0.00332   -0.00153
 26 Cu   -0.00142   -0.00255   -0.00097
 27 Cu   -0.00839   -0.00506   -0.00465
 28 Cu   -0.00387   -0.00565   -0.00000
 29 Cu   -0.00287   -0.00798    0.00033
 30 Cu   -0.00227   -0.00012    0.06199
 31 Cu    0.00244   -0.00579    0.03846
 32 Cu    0.03159    0.00151   -0.03090
 33 Cu   -0.00523   -0.01911   -0.07692
 34 Cu   -0.00205   -0.00440   -0.00289
 35 Cu   -0.00356   -0.00244   -0.00315
 36 Cu   -0.01717   -0.00979   -0.01677
 37 Cu   -0.00509   -0.00924   -0.00442
 38 Cu   -0.00223   -0.00175    0.05622
 39 Cu   -0.00164    0.00679    0.05140
 40 Cu    0.01580    0.00903   -0.06140
 41 Cu    0.01381   -0.00992   -0.03105
 42 Cu    0.02992    0.01028   -0.03242
 43 Cu   -0.00281   -0.00033   -0.00749
 44 Cu   -0.00100   -0.00878    0.00502
 45 Cu   -0.00246   -0.01497    0.00230
 46 Cu   -0.00430   -0.01791    0.00623
 47 Cu   -0.00453   -0.01647    0.00008
 48 H    -0.01522    0.01343    0.00007
 49 H    -0.03148   -0.00224   -0.04223
 50 H     0.00583    0.00272    0.03490
 51 H     0.00258   -0.01044   -0.00330
 52 H    -0.08835    0.25914   -0.00552
 53 H     0.00357   -0.00827    0.00038
 54 H    -0.00350   -0.00646    0.01219
 55 H     0.00296    0.01196    0.04053
 56 H     0.00022   -0.00197    0.03511
 57 H     0.00071   -0.00442   -0.00096
 58 H    -0.00260   -0.00758   -0.00231
 59 H    -0.00027    0.00016    0.00255
 60 H     0.00486   -0.00394    0.01651
 61 H    -0.00311   -0.00303    0.00062
 62 H     0.00106   -0.00289    0.00200
 63 H    -0.00286   -0.01133   -0.00109
 64 H    -0.00453   -0.01036    0.00748
 65 O     0.02421   -0.01145    0.04868
 66 O     0.01156   -0.02007    0.00805
 67 O    -0.00212    0.00043    0.00278
 68 O    -0.00642   -0.00577    0.05448
 69 O    -0.00452   -0.00206   -0.00109
 70 O     0.00783   -0.00135   -0.00484
 71 O     0.00391    0.00450   -0.01426
 72 O    -0.00440   -0.00932    0.00315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189772    1.476404   14.192971    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476455    3.693990   14.179910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754132    1.475767   14.196817    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028237    3.703014   14.216535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354392    4.429917   16.277699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066311    2.188853   16.287808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802225    4.412965   16.359052    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488755    2.185079   16.289425    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755901    5.918235   14.204285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040256    8.149535   14.191162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323616    5.921885   14.194295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607783    8.152392   14.189276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618758    6.666711   16.274470    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340201    8.888158   16.286228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067087    6.668443   16.283129    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324677    1.472015   14.184192    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626767    3.704165   14.201946    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199466    4.417381   16.303320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623729    2.195789   16.272071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183265    5.923736   14.187614    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.469057    8.129236   14.204678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764417    8.871798   16.271662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483485    6.631992   16.334528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199842    8.874477   16.270677    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296408    1.221594   20.045917    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059625    2.075645   19.105027    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867340    2.070295   20.971799    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919790    4.265685   19.991023    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478982    4.705044   17.321408    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626642    3.572829   20.094773    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979041    4.671792   19.035314    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515671    1.282068   20.856776    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245485    3.434043   20.302403    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435535    5.907215   20.795648    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727266    6.657033   20.965270    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796766    8.698568   20.044495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999154    8.825493   19.029572    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597477    7.821070   20.452521    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969086    8.459800   18.974998    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691196    5.610957   20.447461    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610118    7.209794   20.560730    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474251    2.102845   19.999462    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892253    4.225113   19.764424    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096838    8.680229   19.930007    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903041    2.132355   21.211902    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034705    6.783302   21.070629    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817259    8.714928   19.993313    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101402    4.465923   19.993824    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157063    6.420971   20.831107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:13  -5.88   +inf  -266.301777    2             
iter:   2  13:48:18  -6.00  -3.97  -266.301573    2             
iter:   3  13:49:23  -6.90  -4.07  -266.301380    2             
iter:   4  13:50:28  -7.17  -4.76  -266.301363    2             
iter:   5  13:51:33  -7.61  -4.97  -266.301370    2             

Converged after 5 iterations.

Dipole moment: (27.414029, 30.001947, -1.133009) |e|*Ang

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

Kinetic:       -607.897613
Potential:     +455.984551
External:        +0.000000
XC:            -125.008875
Entropy (-ST):   -0.539445
Local:          +10.890290
--------------------------
Free energy:   -266.571092
Extrapolated:  -266.301370

Fermi level: -3.25590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53507    0.23556
  0   295     -3.42267    0.21032
  0   296     -3.37299    0.19083
  0   297     -3.27509    0.13696

  1   294     -3.64474    0.24498
  1   295     -3.56060    0.23866
  1   296     -3.48676    0.22740
  1   297     -3.37669    0.19248



Forces in eV/Ang:
  0 Cu    0.01400   -0.00088    0.04009
  1 Cu   -0.00161   -0.01112    0.03876
  2 Cu   -0.01104   -0.00024    0.03760
  3 Cu   -0.00072   -0.00066    0.04670
  4 Cu    0.05449   -0.01806   -0.06987
  5 Cu    0.02075   -0.02930    0.01128
  6 Cu    0.00843    0.03340    0.05876
  7 Cu   -0.00062   -0.00527   -0.02083
  8 Cu   -0.00557   -0.00584   -0.00654
  9 Cu   -0.00213   -0.00490   -0.00315
 10 Cu    0.00048   -0.00651   -0.00505
 11 Cu   -0.00479   -0.00350    0.00086
 12 Cu   -0.01051   -0.00779   -0.00254
 13 Cu   -0.00763   -0.01008   -0.00163
 14 Cu   -0.00817   -0.01799   -0.00340
 15 Cu   -0.01142   -0.02497   -0.02950
 16 Cu    0.00439    0.00188    0.02628
 17 Cu    0.00380    0.01082    0.03357
 18 Cu   -0.00163   -0.00139    0.05567
 19 Cu   -0.00174    0.01390    0.04106
 20 Cu    0.01574   -0.00475   -0.02083
 21 Cu    0.02061   -0.02432   -0.01522
 22 Cu   -0.00694   -0.01312   -0.04929
 23 Cu   -0.00131   -0.00228   -0.00231
 24 Cu   -0.00126   -0.00422    0.00018
 25 Cu   -0.00108   -0.00335   -0.00166
 26 Cu   -0.00155   -0.00217   -0.00114
 27 Cu   -0.00754   -0.00589   -0.00331
 28 Cu   -0.00351   -0.00531    0.00050
 29 Cu   -0.00333   -0.00853    0.00142
 30 Cu   -0.00234    0.00003    0.06287
 31 Cu    0.00246   -0.00590    0.03930
 32 Cu    0.03150    0.00169   -0.03046
 33 Cu   -0.00527   -0.01947   -0.07672
 34 Cu   -0.00190   -0.00437   -0.00295
 35 Cu   -0.00333   -0.00269   -0.00240
 36 Cu   -0.01765   -0.00827   -0.01564
 37 Cu   -0.00523   -0.00868   -0.00415
 38 Cu   -0.00218   -0.00191    0.05695
 39 Cu   -0.00155    0.00682    0.05223
 40 Cu    0.01577    0.00931   -0.06125
 41 Cu    0.01391   -0.00984   -0.03075
 42 Cu    0.03010    0.01037   -0.03231
 43 Cu   -0.00279   -0.00073   -0.00693
 44 Cu   -0.00103   -0.00837    0.00429
 45 Cu   -0.00239   -0.01453    0.00276
 46 Cu   -0.00439   -0.01958    0.00831
 47 Cu   -0.00507   -0.01594    0.00093
 48 H    -0.01512    0.01362    0.00083
 49 H    -0.02766   -0.00275   -0.03523
 50 H     0.00419    0.00242    0.03542
 51 H     0.00201   -0.01055   -0.00343
 52 H    -0.08945    0.25768   -0.00527
 53 H     0.00370   -0.00700    0.00041
 54 H    -0.00340   -0.00577    0.01098
 55 H     0.00269    0.01073    0.04045
 56 H     0.00001   -0.00122    0.03385
 57 H     0.00061   -0.00453   -0.00096
 58 H    -0.00260   -0.00743   -0.00214
 59 H     0.00007   -0.00015    0.00247
 60 H     0.00526   -0.00402    0.01524
 61 H    -0.00321   -0.00293    0.00069
 62 H     0.00115   -0.00259    0.00336
 63 H    -0.00283   -0.01141   -0.00116
 64 H    -0.00475   -0.01036    0.00732
 65 O     0.03279   -0.01793    0.05883
 66 O     0.01477   -0.01998    0.01009
 67 O    -0.00181   -0.00011    0.00107
 68 O    -0.00749   -0.00724    0.05423
 69 O    -0.00517   -0.00105   -0.00095
 70 O     0.00955    0.00111   -0.00708
 71 O     0.00375    0.00633   -0.01799
 72 O    -0.00360   -0.00958    0.00280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189721    1.476465   14.192964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476389    3.694039   14.179779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754077    1.475791   14.196807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028128    3.703051   14.216519    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354120    4.430074   16.277621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066200    2.188912   16.287861    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801972    4.412925   16.358987    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488599    2.185147   16.289415    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755837    5.918256   14.204389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040191    8.149571   14.191146    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323558    5.921918   14.194268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607703    8.152458   14.189243    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618644    6.666771   16.274417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340068    8.888187   16.286235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066925    6.668495   16.283123    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324582    1.472064   14.184178    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626616    3.704170   14.201821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199392    4.417433   16.303133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623516    2.195799   16.272005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183188    5.923767   14.187580    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468998    8.129326   14.204618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764331    8.871830   16.271706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483298    6.632355   16.334096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199745    8.874522   16.270677    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296276    1.221670   20.046016    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059591    2.075642   19.104515    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867337    2.070396   20.971728    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919782    4.265594   19.990736    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478931    4.702446   17.321850    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626912    3.572643   20.094729    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978643    4.671755   19.035352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515593    1.282244   20.856719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245350    3.433913   20.302750    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435512    5.907140   20.795633    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727131    6.656784   20.965166    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796740    8.698505   20.044485    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999241    8.824960   19.029703    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597357    7.820963   20.452525    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969126    8.459721   18.975033    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691076    5.610667   20.447303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609966    7.209486   20.561004    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474511    2.102735   19.999905    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892314    4.224696   19.764236    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096787    8.680152   19.930069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902926    2.132312   21.212036    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034538    6.783212   21.070595    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817310    8.714657   19.993260    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101441    4.465979   19.993577    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156894    6.420612   20.831213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:15  -5.80   +inf  -266.300908    2             
iter:   2  13:56:20  -6.90  -4.34  -266.300816    2             
iter:   3  13:57:25  -7.31  -4.42  -266.300789    2             
iter:   4  13:58:30  -6.52  -4.58  -266.300777    2             
iter:   5  13:59:34  -7.34  -4.81  -266.300774    2             
iter:   6  14:00:39  -7.90  -4.93  -266.300773    2             

Converged after 6 iterations.

Dipole moment: (27.442554, 30.013202, -1.133724) |e|*Ang

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

Kinetic:       -607.906066
Potential:     +455.988746
External:        +0.000000
XC:            -125.003863
Entropy (-ST):   -0.539441
Local:          +10.890132
--------------------------
Free energy:   -266.570494
Extrapolated:  -266.300773

Fermi level: -3.25631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53554    0.23556
  0   295     -3.42308    0.21032
  0   296     -3.37337    0.19081
  0   297     -3.27546    0.13693

  1   294     -3.64510    0.24498
  1   295     -3.56112    0.23867
  1   296     -3.48717    0.22740
  1   297     -3.37712    0.19249



Forces in eV/Ang:
  0 Cu    0.01386   -0.00141    0.04021
  1 Cu   -0.00162   -0.01060    0.03898
  2 Cu   -0.01102   -0.00081    0.03767
  3 Cu   -0.00080   -0.00023    0.04685
  4 Cu    0.05461   -0.01770   -0.06940
  5 Cu    0.02080   -0.02935    0.01197
  6 Cu    0.00804    0.03392    0.05890
  7 Cu   -0.00084   -0.00542   -0.01995
  8 Cu   -0.00534   -0.00589   -0.00509
  9 Cu   -0.00168   -0.00599   -0.00298
 10 Cu    0.00061   -0.00630   -0.00311
 11 Cu   -0.00510   -0.00438    0.00150
 12 Cu   -0.01077   -0.00985   -0.00038
 13 Cu   -0.00690   -0.01106    0.00082
 14 Cu   -0.00779   -0.01528   -0.00199
 15 Cu   -0.01120   -0.02741   -0.02882
 16 Cu    0.00450    0.00245    0.02630
 17 Cu    0.00390    0.01031    0.03364
 18 Cu   -0.00176   -0.00074    0.05587
 19 Cu   -0.00172    0.01344    0.04123
 20 Cu    0.01555   -0.00521   -0.02043
 21 Cu    0.02032   -0.02400   -0.01494
 22 Cu   -0.00710   -0.01275   -0.04972
 23 Cu   -0.00062   -0.00260   -0.00298
 24 Cu   -0.00113   -0.00334    0.00083
 25 Cu   -0.00193   -0.00316   -0.00179
 26 Cu   -0.00232   -0.00120   -0.00082
 27 Cu   -0.00790   -0.00575   -0.00170
 28 Cu   -0.00390   -0.00319    0.00276
 29 Cu   -0.00400   -0.00843    0.00304
 30 Cu   -0.00220   -0.00058    0.06301
 31 Cu    0.00255   -0.00544    0.03925
 32 Cu    0.03152    0.00147   -0.02986
 33 Cu   -0.00518   -0.01925   -0.07676
 34 Cu   -0.00269   -0.00452   -0.00117
 35 Cu   -0.00364   -0.00329   -0.00108
 36 Cu   -0.01805   -0.00640   -0.01435
 37 Cu   -0.00657   -0.00946   -0.00009
 38 Cu   -0.00215   -0.00126    0.05690
 39 Cu   -0.00167    0.00631    0.05234
 40 Cu    0.01575    0.00887   -0.06131
 41 Cu    0.01398   -0.01048   -0.03032
 42 Cu    0.03038    0.01090   -0.03259
 43 Cu   -0.00305   -0.00108   -0.00730
 44 Cu   -0.00061   -0.00667    0.00373
 45 Cu   -0.00165   -0.01186    0.00366
 46 Cu   -0.00386   -0.02239    0.01118
 47 Cu   -0.00598   -0.01319    0.00301
 48 H    -0.00928    0.00448    0.00156
 49 H    -0.00937   -0.00159    0.00482
 50 H    -0.00143    0.00226    0.03683
 51 H     0.00424   -0.01043   -0.00350
 52 H    -0.08996    0.25793   -0.00515
 53 H     0.00450   -0.00334    0.00057
 54 H    -0.00387   -0.00327    0.00062
 55 H     0.00145    0.00571    0.03889
 56 H     0.00088   -0.00175    0.03290
 57 H    -0.00000   -0.00316   -0.00033
 58 H    -0.00287   -0.00686   -0.00177
 59 H     0.00241   -0.00019    0.00234
 60 H     0.00677   -0.00186    0.00658
 61 H    -0.00280   -0.00199    0.00038
 62 H     0.00101   -0.00207    0.00426
 63 H    -0.00230   -0.01086   -0.00071
 64 H    -0.00472   -0.00962    0.00655
 65 O     0.00396   -0.00722    0.01243
 66 O     0.01605   -0.01795    0.01331
 67 O    -0.00081   -0.00250   -0.00022
 68 O     0.00285   -0.00370    0.05512
 69 O    -0.00505   -0.00183   -0.00068
 70 O     0.00428    0.00591    0.00360
 71 O     0.00298    0.00071   -0.00666
 72 O    -0.00116   -0.01288    0.00057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189654    1.476539   14.192961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476305    3.694089   14.179623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754011    1.475823   14.196805    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027997    3.703085   14.216499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353812    4.430239   16.277555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066078    2.188972   16.287946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801672    4.412921   16.358925    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488398    2.185187   16.289388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755761    5.918277   14.204498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040117    8.149623   14.191127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323480    5.921963   14.194229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607600    8.152548   14.189203    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618513    6.666836   16.274378    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339908    8.888242   16.286267    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066713    6.668551   16.283140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324462    1.472121   14.184172    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626437    3.704173   14.201693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199295    4.417523   16.302929    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623247    2.195817   16.271961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183094    5.923799   14.187540    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468930    8.129452   14.204530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764234    8.871893   16.271767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483078    6.632753   16.333618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199608    8.874602   16.270698    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296092    1.221782   20.046133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059600    2.075635   19.103977    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867312    2.070515   20.971662    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919761    4.265474   19.990374    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478849    4.699247   17.322394    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627228    3.572428   20.094680    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978153    4.671718   19.035395    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515503    1.282441   20.856673    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245185    3.433769   20.303153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435481    5.907041   20.795618    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726965    6.656481   20.965045    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796712    8.698417   20.044476    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999351    8.824303   19.029843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597210    7.820838   20.452530    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969172    8.459631   18.975100    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690932    5.610304   20.447106    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609774    7.209104   20.561336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474843    2.102562   20.000431    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892453    4.224203   19.764061    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096730    8.680051   19.930126    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902799    2.132262   21.212198    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034322    6.783111   21.070556    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817378    8.714405   19.993201    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101488    4.466057   19.993261    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156710    6.420146   20.831325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:20  -5.56   +inf  -266.300664    3             
iter:   2  14:05:25  -5.65  -3.77  -266.300441    2             
iter:   3  14:06:30  -6.47  -3.91  -266.299986    2             
iter:   4  14:07:35  -6.55  -4.39  -266.299977    2             
iter:   5  14:08:40  -7.34  -4.68  -266.299983    2             
iter:   6  14:09:45  -7.64  -4.66  -266.299975    2             

Converged after 6 iterations.

Dipole moment: (27.479456, 30.021552, -1.134000) |e|*Ang

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

Kinetic:       -607.938844
Potential:     +456.015344
External:        +0.000000
XC:            -124.996753
Entropy (-ST):   -0.539439
Local:          +10.889997
--------------------------
Free energy:   -266.569695
Extrapolated:  -266.299975

Fermi level: -3.25648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53569    0.23556
  0   295     -3.42322    0.21030
  0   296     -3.37356    0.19082
  0   297     -3.27566    0.13695

  1   294     -3.64505    0.24497
  1   295     -3.56134    0.23868
  1   296     -3.48734    0.22740
  1   297     -3.37730    0.19250



Forces in eV/Ang:
  0 Cu    0.01395   -0.00091    0.04013
  1 Cu   -0.00153   -0.01134    0.03876
  2 Cu   -0.01116   -0.00026    0.03777
  3 Cu   -0.00090   -0.00089    0.04678
  4 Cu    0.05447   -0.01792   -0.07006
  5 Cu    0.02038   -0.02948    0.01109
  6 Cu    0.00824    0.03377    0.05824
  7 Cu   -0.00070   -0.00562   -0.02088
  8 Cu   -0.00580   -0.00615   -0.00583
  9 Cu   -0.00252   -0.00428   -0.00244
 10 Cu    0.00013   -0.00635   -0.00404
 11 Cu   -0.00435   -0.00294    0.00133
 12 Cu   -0.00891   -0.00835    0.00049
 13 Cu   -0.00620   -0.00995    0.00076
 14 Cu   -0.00677   -0.01369   -0.00206
 15 Cu   -0.01166   -0.02455   -0.02756
 16 Cu    0.00460    0.00199    0.02667
 17 Cu    0.00391    0.01097    0.03406
 18 Cu   -0.00176   -0.00125    0.05606
 19 Cu   -0.00166    0.01408    0.04149
 20 Cu    0.01583   -0.00501   -0.02043
 21 Cu    0.02033   -0.02376   -0.01441
 22 Cu   -0.00686   -0.01250   -0.04906
 23 Cu   -0.00120   -0.00250   -0.00277
 24 Cu   -0.00077   -0.00507    0.00063
 25 Cu   -0.00113   -0.00315   -0.00092
 26 Cu   -0.00157   -0.00306   -0.00064
 27 Cu   -0.00728   -0.00718   -0.00096
 28 Cu   -0.00277   -0.00530    0.00286
 29 Cu   -0.00346   -0.00998    0.00378
 30 Cu   -0.00215   -0.00002    0.06295
 31 Cu    0.00257   -0.00611    0.03929
 32 Cu    0.03161    0.00140   -0.03045
 33 Cu   -0.00552   -0.01937   -0.07708
 34 Cu   -0.00162   -0.00468   -0.00214
 35 Cu   -0.00288   -0.00158   -0.00052
 36 Cu   -0.01838   -0.00544   -0.01322
 37 Cu   -0.00581   -0.00794   -0.00023
 38 Cu   -0.00224   -0.00176    0.05732
 39 Cu   -0.00172    0.00693    0.05278
 40 Cu    0.01550    0.00901   -0.06085
 41 Cu    0.01377   -0.01042   -0.03009
 42 Cu    0.02997    0.01133   -0.03204
 43 Cu   -0.00308   -0.00097   -0.00602
 44 Cu   -0.00137   -0.00846    0.00362
 45 Cu   -0.00205   -0.01375    0.00383
 46 Cu   -0.00399   -0.02194    0.01103
 47 Cu   -0.00644   -0.01511    0.00298
 48 H    -0.00045   -0.00862    0.00407
 49 H     0.01099   -0.00022    0.04741
 50 H    -0.00709    0.00220    0.03865
 51 H     0.00906   -0.01092   -0.00547
 52 H    -0.09142    0.25360   -0.00447
 53 H     0.00734    0.00128    0.00024
 54 H    -0.00595    0.00004   -0.01253
 55 H    -0.00063    0.00059    0.03708
 56 H     0.00198   -0.00426    0.03381
 57 H    -0.00122   -0.00086    0.00029
 58 H    -0.00356   -0.00690   -0.00172
 59 H     0.00530   -0.00070    0.00187
 60 H     0.00869   -0.00205   -0.00307
 61 H    -0.00243   -0.00132   -0.00014
 62 H     0.00099   -0.00270    0.00342
 63 H    -0.00212   -0.01094   -0.00066
 64 H    -0.00470   -0.01051    0.00692
 65 O    -0.02000    0.00365   -0.02521
 66 O     0.00878   -0.01334    0.01226
 67 O     0.00071   -0.00522   -0.00000
 68 O     0.00958    0.00012    0.05509
 69 O    -0.00324   -0.00459   -0.00155
 70 O     0.00058    0.00292    0.01178
 71 O     0.00160   -0.00669    0.00520
 72 O    -0.00264   -0.01167    0.00103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189564    1.476625   14.192955    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476191    3.694159   14.179444    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753930    1.475862   14.196801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027845    3.703131   14.216472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353480    4.430430   16.277511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065950    2.189041   16.288072    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.801324    4.412972   16.358866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488137    2.185211   16.289342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755665    5.918300   14.204619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040034    8.149674   14.191101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323386    5.922024   14.194185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607477    8.152647   14.189155    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618367    6.666892   16.274365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339727    8.888307   16.286331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066445    6.668592   16.283195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324322    1.472186   14.184167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626230    3.704193   14.201566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199163    4.417666   16.302711    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622914    2.195859   16.271941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182980    5.923835   14.187506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468842    8.129601   14.204406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764123    8.871970   16.271852    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482816    6.633193   16.333088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199417    8.874700   16.270746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295940    1.221798   20.046298    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059877    2.075637   19.103862    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867201    2.070658   20.971631    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919780    4.265311   19.989895    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478713    4.695316   17.323062    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627632    3.572227   20.094623    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977528    4.671717   19.035302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515374    1.282611   20.856631    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244997    3.433581   20.303638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435430    5.906937   20.795610    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726755    6.656112   20.964904    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796715    8.698294   20.044465    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999513    8.823493   19.029893    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597034    7.820698   20.452527    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969225    8.459520   18.975197    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690759    5.609850   20.446860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609533    7.208624   20.561746    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475004    2.102427   20.000654    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892612    4.223661   19.763889    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096682    8.679892   19.930179    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902729    2.132248   21.212402    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034066    6.782968   21.070502    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817427    8.714144   19.993225    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101531    4.466082   19.992988    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156491    6.419562   20.831448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:43  -5.52   +inf  -266.299587    2             
iter:   2  14:14:48  -5.75  -3.81  -266.299391    2             
iter:   3  14:15:53  -6.51  -3.96  -266.299027    2             
iter:   4  14:16:58  -6.60  -4.36  -266.299027    2             
iter:   5  14:18:03  -7.39  -4.67  -266.299018    2             
iter:   6  14:19:08  -7.74  -4.74  -266.299014    2             

Converged after 6 iterations.

Dipole moment: (27.520905, 30.032359, -1.134085) |e|*Ang

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

Kinetic:       -607.969186
Potential:     +456.041576
External:        +0.000000
XC:            -124.993897
Entropy (-ST):   -0.539449
Local:          +10.892217
--------------------------
Free energy:   -266.568738
Extrapolated:  -266.299014

Fermi level: -3.25684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53615    0.23558
  0   295     -3.42359    0.21031
  0   296     -3.37390    0.19081
  0   297     -3.27602    0.13695

  1   294     -3.64521    0.24496
  1   295     -3.56181    0.23869
  1   296     -3.48774    0.22741
  1   297     -3.37764    0.19249



Forces in eV/Ang:
  0 Cu    0.01407   -0.00083    0.03929
  1 Cu   -0.00166   -0.01115    0.03805
  2 Cu   -0.01109   -0.00017    0.03692
  3 Cu   -0.00069   -0.00074    0.04604
  4 Cu    0.05472   -0.01828   -0.07057
  5 Cu    0.02059   -0.02884    0.01063
  6 Cu    0.00780    0.03354    0.05772
  7 Cu   -0.00086   -0.00511   -0.02106
  8 Cu   -0.00576   -0.00613   -0.00497
  9 Cu   -0.00206   -0.00569   -0.00149
 10 Cu    0.00041   -0.00610   -0.00281
 11 Cu   -0.00425   -0.00434    0.00190
 12 Cu   -0.00859   -0.00920   -0.00026
 13 Cu   -0.00760   -0.01064   -0.00029
 14 Cu   -0.00584   -0.01500   -0.00267
 15 Cu   -0.01021   -0.02340   -0.02652
 16 Cu    0.00441    0.00200    0.02558
 17 Cu    0.00374    0.01077    0.03282
 18 Cu   -0.00166   -0.00130    0.05505
 19 Cu   -0.00170    0.01388    0.04032
 20 Cu    0.01548   -0.00471   -0.02116
 21 Cu    0.02009   -0.02420   -0.01512
 22 Cu   -0.00716   -0.01291   -0.05029
 23 Cu   -0.00096   -0.00259   -0.00288
 24 Cu   -0.00085   -0.00398    0.00162
 25 Cu   -0.00154   -0.00336   -0.00032
 26 Cu   -0.00163   -0.00210    0.00027
 27 Cu   -0.00750   -0.00642   -0.00082
 28 Cu   -0.00345   -0.00540    0.00222
 29 Cu   -0.00338   -0.00890    0.00403
 30 Cu   -0.00233   -0.00007    0.06223
 31 Cu    0.00249   -0.00593    0.03856
 32 Cu    0.03131    0.00205   -0.03062
 33 Cu   -0.00562   -0.01973   -0.07780
 34 Cu   -0.00191   -0.00455   -0.00126
 35 Cu   -0.00267   -0.00262    0.00052
 36 Cu   -0.01728   -0.00681   -0.01218
 37 Cu   -0.00490   -0.00821   -0.00220
 38 Cu   -0.00215   -0.00180    0.05622
 39 Cu   -0.00151    0.00673    0.05151
 40 Cu    0.01545    0.00935   -0.06172
 41 Cu    0.01398   -0.01021   -0.03075
 42 Cu    0.03032    0.01111   -0.03325
 43 Cu   -0.00280   -0.00102   -0.00549
 44 Cu   -0.00099   -0.00747    0.00467
 45 Cu   -0.00211   -0.01260    0.00419
 46 Cu   -0.00310   -0.02013    0.01176
 47 Cu   -0.00557   -0.01449    0.00252
 48 H     0.00435   -0.01640    0.00451
 49 H     0.01593    0.00048    0.05789
 50 H    -0.00762    0.00194    0.03898
 51 H     0.01222   -0.01127   -0.00703
 52 H    -0.09267    0.24862   -0.00345
 53 H     0.00836    0.00309    0.00037
 54 H    -0.00696    0.00119   -0.01680
 55 H    -0.00091   -0.00130    0.03663
 56 H     0.00307   -0.00649    0.03438
 57 H    -0.00197    0.00043    0.00080
 58 H    -0.00403   -0.00696   -0.00162
 59 H     0.00670   -0.00117    0.00170
 60 H     0.00916   -0.00286   -0.00604
 61 H    -0.00196   -0.00080   -0.00067
 62 H     0.00071   -0.00358    0.00079
 63 H    -0.00213   -0.01133   -0.00066
 64 H    -0.00454   -0.01158    0.00740
 65 O    -0.03606    0.01186   -0.04889
 66 O     0.00101   -0.00821    0.01134
 67 O     0.00094   -0.00566    0.00214
 68 O     0.01257    0.00217    0.05581
 69 O    -0.00157   -0.00699   -0.00236
 70 O    -0.00209    0.00129    0.01706
 71 O     0.00097   -0.01219    0.01386
 72 O    -0.00385   -0.00987    0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189443    1.476725   14.192950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.476047    3.694233   14.179249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753836    1.475913   14.196806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027671    3.703172   14.216448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353121    4.430639   16.277485    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065794    2.189113   16.288232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.800929    4.413066   16.358806    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487816    2.185219   16.289269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755547    5.918324   14.204751    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039942    8.149738   14.191081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323267    5.922101   14.194142    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607328    8.152770   14.189111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618199    6.666945   16.274384    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339512    8.888380   16.286423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066112    6.668628   16.283299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324153    1.472264   14.184173    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625993    3.704220   14.201454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199001    4.417851   16.302486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622518    2.195926   16.271923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182846    5.923877   14.187484    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468737    8.129789   14.204256    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763994    8.872074   16.271968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482516    6.633697   16.332509    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199169    8.874824   16.270820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295883    1.221600   20.046528    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060542    2.075660   19.104391    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866978    2.070827   20.971661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919890    4.265089   19.989249    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478493    4.690495   17.323887    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628155    3.572067   20.094557    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976723    4.671776   19.034991    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515195    1.282727   20.856604    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244796    3.433311   20.304240    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435344    5.906845   20.795619    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726486    6.655660   20.964739    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796775    8.698125   20.044451    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999741    8.822488   19.029795    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596828    7.820548   20.452510    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969285    8.459373   18.975297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690553    5.609278   20.446554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609233    7.208009   20.562255    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474748    2.102447   20.000206    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892698    4.223121   19.763707    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096647    8.679657   19.930255    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902768    2.132305   21.212679    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033782    6.782742   21.070420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817421    8.713856   19.993417    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101562    4.465971   19.992881    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156212    6.418855   20.831582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:05  -5.52   +inf  -266.298128    3             
iter:   2  14:24:10  -6.36  -4.02  -266.298057    2             
iter:   3  14:25:15  -6.94  -4.17  -266.297973    2             
iter:   4  14:26:20  -6.46  -4.28  -266.297946    2             
iter:   5  14:27:25  -7.20  -4.60  -266.297954    2             
iter:   6  14:28:30  -7.42  -4.68  -266.297946    2             

Converged after 6 iterations.

Dipole moment: (27.566004, 30.043503, -1.133882) |e|*Ang

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

Kinetic:       -607.928013
Potential:     +456.009010
External:        +0.000000
XC:            -125.003756
Entropy (-ST):   -0.539435
Local:          +10.894531
--------------------------
Free energy:   -266.567664
Extrapolated:  -266.297946

Fermi level: -3.25641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53558    0.23556
  0   295     -3.42315    0.21031
  0   296     -3.37357    0.19086
  0   297     -3.27562    0.13697

  1   294     -3.64453    0.24495
  1   295     -3.56138    0.23869
  1   296     -3.48733    0.22741
  1   297     -3.37720    0.19248



Forces in eV/Ang:
  0 Cu    0.01394   -0.00172    0.04015
  1 Cu   -0.00162   -0.01091    0.03902
  2 Cu   -0.01115   -0.00109    0.03788
  3 Cu   -0.00087   -0.00053    0.04682
  4 Cu    0.05472   -0.01754   -0.07036
  5 Cu    0.02025   -0.02934    0.01079
  6 Cu    0.00783    0.03447    0.05806
  7 Cu   -0.00086   -0.00576   -0.02058
  8 Cu   -0.00593   -0.00617   -0.00469
  9 Cu   -0.00232   -0.00494   -0.00133
 10 Cu    0.00017   -0.00594   -0.00204
 11 Cu   -0.00406   -0.00349    0.00216
 12 Cu   -0.00820   -0.00743   -0.00364
 13 Cu   -0.00900   -0.01076   -0.00516
 14 Cu   -0.00655   -0.00985   -0.00422
 15 Cu   -0.00939   -0.02402   -0.02949
 16 Cu    0.00462    0.00302    0.02683
 17 Cu    0.00389    0.01047    0.03386
 18 Cu   -0.00179   -0.00031    0.05609
 19 Cu   -0.00165    0.01360    0.04138
 20 Cu    0.01557   -0.00557   -0.02072
 21 Cu    0.01988   -0.02331   -0.01434
 22 Cu   -0.00707   -0.01205   -0.04981
 23 Cu   -0.00090   -0.00264   -0.00328
 24 Cu   -0.00045   -0.00492    0.00172
 25 Cu   -0.00151   -0.00300   -0.00018
 26 Cu   -0.00195   -0.00312    0.00030
 27 Cu   -0.00692   -0.00744   -0.00161
 28 Cu   -0.00404   -0.00782   -0.00137
 29 Cu   -0.00390   -0.00931    0.00338
 30 Cu   -0.00215   -0.00098    0.06331
 31 Cu    0.00264   -0.00567    0.03959
 32 Cu    0.03137    0.00149   -0.02998
 33 Cu   -0.00603   -0.01903   -0.07760
 34 Cu   -0.00182   -0.00480   -0.00130
 35 Cu   -0.00245   -0.00154    0.00093
 36 Cu   -0.01664   -0.00160   -0.01351
 37 Cu   -0.00406   -0.00772   -0.00911
 38 Cu   -0.00223   -0.00080    0.05724
 39 Cu   -0.00171    0.00638    0.05255
 40 Cu    0.01519    0.00833   -0.06127
 41 Cu    0.01389   -0.01144   -0.03018
 42 Cu    0.03014    0.01236   -0.03313
 43 Cu   -0.00318   -0.00112   -0.00520
 44 Cu   -0.00126   -0.00778    0.00399
 45 Cu   -0.00232   -0.01273    0.00311
 46 Cu   -0.00301   -0.02314    0.01321
 47 Cu   -0.00519   -0.01524   -0.00015
 48 H    -0.00067   -0.00905    0.00247
 49 H    -0.00819   -0.00086    0.00783
 50 H    -0.00005    0.00113    0.03709
 51 H     0.00784   -0.01037   -0.00595
 52 H    -0.09354    0.24690   -0.00322
 53 H     0.00461   -0.00102    0.00151
 54 H    -0.00423   -0.00144   -0.00274
 55 H     0.00187    0.00278    0.03887
 56 H     0.00277   -0.00460    0.03176
 57 H    -0.00107   -0.00150    0.00040
 58 H    -0.00358   -0.00657   -0.00136
 59 H     0.00482   -0.00138    0.00196
 60 H     0.00673   -0.00358    0.00449
 61 H    -0.00156   -0.00102   -0.00071
 62 H     0.00032   -0.00434   -0.00185
 63 H    -0.00202   -0.01093   -0.00046
 64 H    -0.00455   -0.01119    0.00669
 65 O    -0.01296    0.00559   -0.00509
 66 O     0.00494   -0.00647    0.01432
 67 O    -0.00093   -0.00153    0.00681
 68 O     0.00265   -0.00276    0.05701
 69 O    -0.00278   -0.00456   -0.00213
 70 O     0.00079    0.00787    0.00911
 71 O     0.00329   -0.00435    0.00180
 72 O    -0.00157   -0.01131   -0.00234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189278    1.476840   14.192949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475862    3.694326   14.179038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753724    1.475978   14.196830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027469    3.703223   14.216430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352734    4.430902   16.277427    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065578    2.189186   16.288360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.800460    4.413294   16.358723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487430    2.185188   16.289100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755403    5.918347   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039843    8.149803   14.191068    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323118    5.922205   14.194104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607141    8.152905   14.189069    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618011    6.666980   16.274431    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339243    8.888428   16.286494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065688    6.668648   16.283455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323950    1.472355   14.184193    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625720    3.704275   14.201366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198811    4.418166   16.302226    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622054    2.196033   16.271794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182679    5.923926   14.187481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468606    8.130019   14.204063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763843    8.872202   16.272105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482167    6.634228   16.331899    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198855    8.874961   16.270881    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295865    1.221251   20.046810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061306    2.075688   19.104919    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866738    2.071020   20.971748    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920050    4.264803   19.988398    ( 0.0000,  0.0000,  0.0000)
  52 H      2.478175    4.684537   17.324907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628769    3.571891   20.094500    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975729    4.671869   19.034635    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514996    1.282843   20.856648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244579    3.432965   20.304949    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435228    5.906735   20.795644    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726148    6.655108   20.964549    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796879    8.697894   20.044436    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000016    8.821221   19.029683    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596592    7.820382   20.452474    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969345    8.459169   18.975359    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690307    5.608561   20.446172    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608859    7.207226   20.562880    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474339    2.102561   19.999621    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892762    4.222605   19.763553    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096597    8.679394   19.930439    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902780    2.132378   21.213075    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033442    6.782450   21.070308    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817395    8.713640   19.993693    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101619    4.465816   19.992784    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155894    6.417968   20.831679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:21  -5.30   +inf  -266.296791    2             
iter:   2  14:36:26  -6.08  -3.91  -266.296695    2             
iter:   3  14:37:30  -6.76  -4.05  -266.296560    2             
iter:   4  14:38:35  -6.45  -4.21  -266.296574    2             
iter:   5  14:39:40  -6.91  -4.44  -266.296532    2             
iter:   6  14:40:45  -7.18  -4.60  -266.296523    2             
iter:   7  14:41:50  -7.43  -4.73  -266.296509    2             

Converged after 7 iterations.

Dipole moment: (27.617805, 30.060892, -1.132981) |e|*Ang

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

Kinetic:       -607.769575
Potential:     +455.873025
External:        +0.000000
XC:            -125.023453
Entropy (-ST):   -0.539474
Local:          +10.893231
--------------------------
Free energy:   -266.566247
Extrapolated:  -266.296509

Fermi level: -3.25592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53510    0.23556
  0   295     -3.42270    0.21032
  0   296     -3.37317    0.19090
  0   297     -3.27519    0.13700

  1   294     -3.64369    0.24493
  1   295     -3.56096    0.23870
  1   296     -3.48693    0.22743
  1   297     -3.37667    0.19246



Forces in eV/Ang:
  0 Cu    0.01423    0.00001    0.03986
  1 Cu   -0.00182   -0.01145    0.03878
  2 Cu   -0.01103    0.00065    0.03746
  3 Cu   -0.00043   -0.00105    0.04659
  4 Cu    0.05504   -0.01906   -0.07114
  5 Cu    0.02064   -0.02786    0.01024
  6 Cu    0.00716    0.03319    0.05707
  7 Cu   -0.00127   -0.00445   -0.02121
  8 Cu   -0.00549   -0.00616   -0.00522
  9 Cu   -0.00184   -0.00696   -0.00178
 10 Cu   -0.00010   -0.00576   -0.00243
 11 Cu   -0.00460   -0.00506    0.00165
 12 Cu   -0.00827   -0.01023   -0.00635
 13 Cu   -0.00972   -0.01093   -0.00741
 14 Cu   -0.00702   -0.01205   -0.00677
 15 Cu   -0.00894   -0.02295   -0.03044
 16 Cu    0.00421    0.00137    0.02631
 17 Cu    0.00350    0.01095    0.03321
 18 Cu   -0.00150   -0.00199    0.05561
 19 Cu   -0.00166    0.01409    0.04073
 20 Cu    0.01500   -0.00414   -0.02121
 21 Cu    0.01938   -0.02453   -0.01454
 22 Cu   -0.00735   -0.01324   -0.05036
 23 Cu   -0.00080   -0.00249   -0.00486
 24 Cu   -0.00122   -0.00345    0.00124
 25 Cu   -0.00212   -0.00300   -0.00074
 26 Cu   -0.00171   -0.00180   -0.00022
 27 Cu   -0.00815   -0.00559   -0.00511
 28 Cu   -0.00404   -0.00633   -0.00367
 29 Cu   -0.00287   -0.00767   -0.00060
 30 Cu   -0.00255    0.00054    0.06293
 31 Cu    0.00239   -0.00619    0.03921
 32 Cu    0.03099    0.00292   -0.03068
 33 Cu   -0.00612   -0.02045   -0.07852
 34 Cu   -0.00224   -0.00473   -0.00224
 35 Cu   -0.00199   -0.00295    0.00038
 36 Cu   -0.01520   -0.00440   -0.01451
 37 Cu   -0.00322   -0.00833   -0.01000
 38 Cu   -0.00210   -0.00244    0.05673
 39 Cu   -0.00130    0.00687    0.05189
 40 Cu    0.01529    0.00966   -0.06130
 41 Cu    0.01407   -0.01020   -0.03005
 42 Cu    0.03058    0.01162   -0.03367
 43 Cu   -0.00287   -0.00093   -0.00645
 44 Cu   -0.00085   -0.00608    0.00363
 45 Cu   -0.00265   -0.01026   -0.00056
 46 Cu   -0.00244   -0.02149    0.00965
 47 Cu   -0.00515   -0.01256   -0.00293
 48 H    -0.01172    0.00772   -0.00034
 49 H    -0.03603   -0.00315   -0.05175
 50 H     0.00707    0.00067    0.03482
 51 H    -0.00166   -0.00980   -0.00322
 52 H    -0.09432    0.24211   -0.00274
 53 H    -0.00074   -0.00713    0.00246
 54 H    -0.00141   -0.00570    0.01582
 55 H     0.00508    0.00818    0.04137
 56 H     0.00152   -0.00010    0.02727
 57 H     0.00016   -0.00510   -0.00008
 58 H    -0.00267   -0.00631   -0.00089
 59 H     0.00097   -0.00111    0.00270
 60 H     0.00419   -0.00447    0.01798
 61 H    -0.00189   -0.00160    0.00025
 62 H     0.00039   -0.00285    0.00169
 63 H    -0.00238   -0.01153   -0.00023
 64 H    -0.00472   -0.01047    0.00632
 65 O     0.02915   -0.01119    0.06224
 66 O     0.01651   -0.01148    0.01827
 67 O    -0.00273    0.00133    0.00398
 68 O    -0.00845   -0.00873    0.05553
 69 O    -0.00582   -0.00053   -0.00066
 70 O     0.00816    0.01120   -0.00540
 71 O     0.00478    0.00619   -0.01766
 72 O     0.00029   -0.01092   -0.00253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189067    1.476971   14.192936    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475637    3.694401   14.178800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753589    1.476060   14.196863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027226    3.703257   14.216413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352310    4.431172   16.277278    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065272    2.189256   16.288408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799895    4.413626   16.358565    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486971    2.185114   16.288777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755232    5.918372   14.205021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039725    8.149895   14.191057    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322921    5.922341   14.194059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606914    8.153080   14.189021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617776    6.667028   16.274443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338912    8.888472   16.286495    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065178    6.668677   16.283597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323695    1.472461   14.184212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625412    3.704337   14.201295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198611    4.418572   16.301896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621524    2.196174   16.271517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182481    5.923990   14.187475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468452    8.130329   14.203816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763661    8.872396   16.272194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481774    6.634807   16.331195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198461    8.875157   16.270873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295676    1.221046   20.047099    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061654    2.075678   19.104304    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866613    2.071234   20.971880    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920093    4.264447   19.987342    ( 0.0000,  0.0000,  0.0000)
  52 H      2.477736    4.677232   17.326151    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629386    3.571583   20.094472    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974560    4.671925   19.034583    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514833    1.283069   20.856846    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244324    3.432616   20.305708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435101    5.906533   20.795680    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725747    6.654441   20.964338    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796963    8.697597   20.044439    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000298    8.819631   19.029815    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596314    7.820188   20.452433    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969406    8.458926   18.975446    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690006    5.607660   20.445698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608391    7.206258   20.563635    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474551    2.102465   20.000165    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893029    4.222014   19.763501    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096497    8.679154   19.930695    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902549    2.132361   21.213606    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032977    6.782157   21.070188    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817488    8.713577   19.993791    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101738    4.465810   19.992327    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155563    6.416871   20.831730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:40  -5.27   +inf  -266.295178    3             
iter:   2  14:49:44  -6.62  -4.11  -266.295049    2             
iter:   3  14:50:49  -6.80  -4.21  -266.294988    2             
iter:   4  14:51:54  -6.78  -4.31  -266.294963    2             
iter:   5  14:52:59  -6.88  -4.37  -266.294956    2             
iter:   6  14:54:04  -7.31  -4.66  -266.294951    2             
iter:   7  14:55:09  -7.34  -4.73  -266.294949    2             
iter:   8  14:56:14  -8.06  -4.93  -266.294950    2             

Converged after 8 iterations.

Dipole moment: (27.687067, 30.075900, -1.133297) |e|*Ang

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

Kinetic:       -607.891604
Potential:     +455.980741
External:        +0.000000
XC:            -125.004476
Entropy (-ST):   -0.539469
Local:          +10.890124
--------------------------
Free energy:   -266.564684
Extrapolated:  -266.294950

Fermi level: -3.25643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53567    0.23557
  0   295     -3.42315    0.21030
  0   296     -3.37369    0.19090
  0   297     -3.27563    0.13696

  1   294     -3.64384    0.24491
  1   295     -3.56161    0.23872
  1   296     -3.48745    0.22743
  1   297     -3.37714    0.19245



Forces in eV/Ang:
  0 Cu    0.01373   -0.00124    0.03903
  1 Cu   -0.00175   -0.01108    0.03777
  2 Cu   -0.01111   -0.00058    0.03674
  3 Cu   -0.00101   -0.00076    0.04562
  4 Cu    0.05455   -0.01808   -0.07096
  5 Cu    0.01983   -0.02822    0.01007
  6 Cu    0.00761    0.03470    0.05725
  7 Cu   -0.00142   -0.00532   -0.02078
  8 Cu   -0.00567   -0.00600   -0.00491
  9 Cu   -0.00210   -0.00734   -0.00211
 10 Cu   -0.00067   -0.00535   -0.00146
 11 Cu   -0.00444   -0.00452    0.00201
 12 Cu   -0.00840   -0.01237   -0.00537
 13 Cu   -0.00927   -0.01009   -0.00461
 14 Cu   -0.00702   -0.01322   -0.00684
 15 Cu   -0.00892   -0.02152   -0.02803
 16 Cu    0.00487    0.00269    0.02569
 17 Cu    0.00395    0.01060    0.03275
 18 Cu   -0.00213   -0.00072    0.05503
 19 Cu   -0.00150    0.01383    0.04020
 20 Cu    0.01550   -0.00524   -0.02105
 21 Cu    0.01935   -0.02356   -0.01429
 22 Cu   -0.00702   -0.01223   -0.05048
 23 Cu   -0.00058   -0.00186   -0.00689
 24 Cu   -0.00101   -0.00427    0.00164
 25 Cu   -0.00194   -0.00270   -0.00134
 26 Cu   -0.00170   -0.00284   -0.00017
 27 Cu   -0.00923   -0.00405   -0.00680
 28 Cu   -0.00367   -0.00562   -0.00198
 29 Cu   -0.00170   -0.00629   -0.00251
 30 Cu   -0.00198   -0.00076    0.06221
 31 Cu    0.00292   -0.00584    0.03829
 32 Cu    0.03148    0.00216   -0.03045
 33 Cu   -0.00664   -0.01943   -0.07871
 34 Cu   -0.00189   -0.00486   -0.00194
 35 Cu   -0.00172   -0.00234    0.00005
 36 Cu   -0.01552   -0.00633   -0.01421
 37 Cu   -0.00346   -0.00826   -0.00391
 38 Cu   -0.00212   -0.00119    0.05622
 39 Cu   -0.00189    0.00642    0.05153
 40 Cu    0.01470    0.00848   -0.06156
 41 Cu    0.01377   -0.01152   -0.03006
 42 Cu    0.02987    0.01291   -0.03435
 43 Cu   -0.00368   -0.00015   -0.00837
 44 Cu   -0.00141   -0.00658    0.00340
 45 Cu   -0.00325   -0.00898   -0.00153
 46 Cu   -0.00242   -0.02022    0.00938
 47 Cu   -0.00553   -0.01100   -0.00227
 48 H    -0.00936    0.00503    0.00030
 49 H    -0.01850   -0.00197   -0.01241
 50 H     0.00021    0.00073    0.03615
 51 H    -0.00177   -0.00930   -0.00157
 52 H    -0.09448    0.23844   -0.00191
 53 H    -0.00122   -0.00447    0.00255
 54 H    -0.00156   -0.00402    0.00724
 55 H     0.00416    0.00419    0.03962
 56 H     0.00224    0.00042    0.02536
 57 H    -0.00029   -0.00444    0.00070
 58 H    -0.00292   -0.00562   -0.00045
 59 H     0.00199   -0.00012    0.00292
 60 H     0.00538   -0.00180    0.01138
 61 H    -0.00202   -0.00125    0.00112
 62 H     0.00080   -0.00053    0.00786
 63 H    -0.00255   -0.01187    0.00056
 64 H    -0.00397   -0.00956    0.00570
 65 O     0.00914   -0.00933    0.02177
 66 O     0.01920   -0.01247    0.02023
 67 O    -0.00162   -0.00102   -0.00398
 68 O     0.00154   -0.00606    0.05299
 69 O    -0.00542   -0.00016   -0.00026
 70 O     0.00594    0.01234    0.00203
 71 O     0.00591    0.00283   -0.00840
 72 O     0.00188   -0.01096   -0.00404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188789    1.477120   14.192908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475357    3.694444   14.178518    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753418    1.476171   14.196924    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026934    3.703283   14.216407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351834    4.431398   16.277039    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064860    2.189339   16.288426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799209    4.414052   16.358314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486414    2.185009   16.288292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755031    5.918414   14.205080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039587    8.150000   14.191055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322668    5.922524   14.193994    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606638    8.153280   14.188966    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617452    6.667126   16.274369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338510    8.888531   16.286448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064588    6.668745   16.283674    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323385    1.472586   14.184238    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625065    3.704424   14.201234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198385    4.419030   16.301479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620904    2.196356   16.271198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182224    5.924094   14.187414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468258    8.130723   14.203501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763427    8.872691   16.272197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481323    6.635459   16.330379    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.197954    8.875450   16.270790    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295325    1.220961   20.047416    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061897    2.075650   19.103195    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866466    2.071482   20.972124    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919992    4.264007   19.986043    ( 0.0000,  0.0000,  0.0000)
  52 H      2.477161    4.668246   17.327679    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629999    3.571171   20.094484    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973160    4.671979   19.034710    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514695    1.283345   20.857225    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244045    3.432275   20.306485    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434950    5.906232   20.795751    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725260    6.653642   20.964112    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797051    8.697244   20.044470    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000621    8.817697   19.030099    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595982    7.819970   20.452407    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969479    8.458692   18.975713    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689633    5.606514   20.445121    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607823    7.205070   20.564540    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475061    2.102152   20.001159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893628    4.221298   19.763609    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096359    8.678887   19.930854    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902251    2.132300   21.214276    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032365    6.781869   21.070068    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817682    8.713736   19.993848    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101966    4.465909   19.991637    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155250    6.415503   20.831686    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:57  -5.02   +inf  -266.293337    3             
iter:   2  15:03:02  -6.36  -3.96  -266.293123    3             
iter:   3  15:04:07  -6.32  -4.10  -266.293016    3             
iter:   4  15:05:12  -6.54  -4.23  -266.293045    2             
iter:   5  15:06:17  -6.60  -4.17  -266.293011    2             
iter:   6  15:07:22  -6.99  -4.51  -266.292983    2             
iter:   7  15:08:27  -6.68  -4.64  -266.292973    2             
iter:   8  15:09:31  -8.04  -4.81  -266.292970    2             

Converged after 8 iterations.

Dipole moment: (27.775261, 30.085932, -1.133443) |e|*Ang

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

Kinetic:       -607.790795
Potential:     +455.886743
External:        +0.000000
XC:            -125.008860
Entropy (-ST):   -0.539504
Local:          +10.889694
--------------------------
Free energy:   -266.562722
Extrapolated:  -266.292970

Fermi level: -3.25666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53596    0.23557
  0   295     -3.42337    0.21030
  0   296     -3.37395    0.19092
  0   297     -3.27589    0.13698

  1   294     -3.64359    0.24489
  1   295     -3.56201    0.23873
  1   296     -3.48774    0.22744
  1   297     -3.37733    0.19243



Forces in eV/Ang:
  0 Cu    0.01448   -0.00048    0.03889
  1 Cu   -0.00186   -0.01123    0.03788
  2 Cu   -0.01108    0.00017    0.03643
  3 Cu   -0.00020   -0.00090    0.04568
  4 Cu    0.05531   -0.01872   -0.07220
  5 Cu    0.02058   -0.02744    0.00929
  6 Cu    0.00656    0.03423    0.05570
  7 Cu   -0.00186   -0.00461   -0.02176
  8 Cu   -0.00505   -0.00666   -0.00597
  9 Cu   -0.00162   -0.00602   -0.00213
 10 Cu   -0.00095   -0.00614   -0.00311
 11 Cu   -0.00492   -0.00374    0.00089
 12 Cu   -0.00808   -0.01143   -0.00532
 13 Cu   -0.00931   -0.00957   -0.00489
 14 Cu   -0.00748   -0.01201   -0.00761
 15 Cu   -0.00859   -0.01804   -0.02638
 16 Cu    0.00403    0.00210    0.02520
 17 Cu    0.00315    0.01064    0.03187
 18 Cu   -0.00132   -0.00134    0.05446
 19 Cu   -0.00147    0.01379    0.03936
 20 Cu    0.01456   -0.00446   -0.02196
 21 Cu    0.01868   -0.02429   -0.01464
 22 Cu   -0.00751   -0.01287   -0.05089
 23 Cu   -0.00129   -0.00160   -0.00653
 24 Cu   -0.00224   -0.00461    0.00100
 25 Cu   -0.00217   -0.00288   -0.00063
 26 Cu   -0.00101   -0.00352   -0.00046
 27 Cu   -0.00982   -0.00401   -0.00755
 28 Cu   -0.00334   -0.00663   -0.00239
 29 Cu   -0.00043   -0.00620   -0.00348
 30 Cu   -0.00272   -0.00024    0.06218
 31 Cu    0.00222   -0.00597    0.03820
 32 Cu    0.03056    0.00300   -0.03141
 33 Cu   -0.00696   -0.01991   -0.07979
 34 Cu   -0.00199   -0.00529   -0.00391
 35 Cu   -0.00074   -0.00162   -0.00098
 36 Cu   -0.01420   -0.00594   -0.01426
 37 Cu   -0.00221   -0.00837   -0.00211
 38 Cu   -0.00209   -0.00173    0.05558
 39 Cu   -0.00111    0.00648    0.05066
 40 Cu    0.01492    0.00892   -0.06106
 41 Cu    0.01409   -0.01115   -0.02955
 42 Cu    0.03051    0.01305   -0.03455
 43 Cu   -0.00245   -0.00015   -0.00712
 44 Cu   -0.00085   -0.00732    0.00417
 45 Cu   -0.00380   -0.01003   -0.00343
 46 Cu   -0.00192   -0.01725    0.00531
 47 Cu   -0.00504   -0.01157   -0.00343
 48 H     0.00242   -0.01190    0.00330
 49 H     0.01792    0.00101    0.06671
 50 H    -0.00911    0.00083    0.03894
 51 H     0.01237   -0.00993   -0.00432
 52 H    -0.09491    0.22920   -0.00122
 53 H     0.00394    0.00525    0.00176
 54 H    -0.00529    0.00187   -0.01789
 55 H     0.00090   -0.00394    0.03628
 56 H     0.00576   -0.00670    0.02971
 57 H    -0.00290    0.00094    0.00267
 58 H    -0.00470   -0.00547   -0.00053
 59 H     0.00636    0.00090    0.00265
 60 H     0.00890   -0.00039   -0.00621
 61 H    -0.00170   -0.00017    0.00089
 62 H    -0.00002   -0.00181    0.00235
 63 H    -0.00272   -0.01291    0.00106
 64 H    -0.00243   -0.01115    0.00649
 65 O    -0.04124    0.00907   -0.06293
 66 O    -0.00219   -0.00270    0.01643
 67 O     0.00136   -0.00373    0.00194
 68 O     0.01628    0.00082    0.05266
 69 O    -0.00003   -0.00619   -0.00144
 70 O    -0.00240    0.00493    0.02100
 71 O     0.00351   -0.01434    0.02048
 72 O    -0.00050   -0.00589   -0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188448    1.477266   14.192825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475029    3.694481   14.178184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753202    1.476282   14.196961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026571    3.703319   14.216386    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351304    4.431593   16.276696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064315    2.189441   16.288404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798372    4.414597   16.357929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485747    2.184939   16.287628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754777    5.918481   14.205070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039394    8.150104   14.191047    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322347    5.922756   14.193926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606323    8.153487   14.188894    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617004    6.667277   16.274173    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338035    8.888575   16.286335    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063946    6.668852   16.283652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323005    1.472718   14.184218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624701    3.704559   14.201155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198154    4.419541   16.300943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620212    2.196573   16.270877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181932    5.924245   14.187322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.468035    8.131181   14.203140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763121    8.873049   16.272046    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480819    6.636244   16.329346    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.197329    8.875817   16.270587    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295103    1.220553   20.047849    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063012    2.075686   19.103693    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866036    2.071776   20.972618    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920125    4.263440   19.984359    ( 0.0000,  0.0000,  0.0000)
  52 H      2.476408    4.657327   17.329524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630750    3.570910   20.094521    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971380    4.672197   19.034355    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514496    1.283465   20.857768    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243847    3.431746   20.307409    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434701    5.905962   20.795922    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724626    6.652690   20.963866    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797271    8.696859   20.044534    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001094    8.815417   19.030081    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595598    7.819759   20.452393    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969543    8.458437   18.976039    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689170    5.605051   20.444427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607176    7.203578   20.565639    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474525    2.102094   20.000349    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894035    4.220694   19.763785    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096259    8.678517   19.931068    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902282    2.132383   21.215153    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031730    6.781419   21.069914    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817767    8.713952   19.994385    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102265    4.465656   19.991470    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154888    6.413951   20.831530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:14  -4.86   +inf  -266.291989    3             
iter:   2  15:16:19  -5.75  -3.70  -266.291355    3             
iter:   3  15:17:24  -6.38  -3.88  -266.291024    2             
iter:   4  15:18:29  -5.98  -4.04  -266.290833    2             
iter:   5  15:19:34  -6.30  -4.23  -266.290835    2             
iter:   6  15:20:38  -6.61  -4.43  -266.290795    2             
iter:   7  15:21:43  -6.56  -4.55  -266.290804    2             
iter:   8  15:22:48  -7.74  -4.72  -266.290809    2             

Converged after 8 iterations.

Dipole moment: (27.865084, 30.094840, -1.134728) |e|*Ang

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

Kinetic:       -607.876642
Potential:     +455.975118
External:        +0.000000
XC:            -125.014015
Entropy (-ST):   -0.539477
Local:          +10.894469
--------------------------
Free energy:   -266.560547
Extrapolated:  -266.290809

Fermi level: -3.25722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53660    0.23558
  0   295     -3.42375    0.21024
  0   296     -3.37447    0.19090
  0   297     -3.27626    0.13686

  1   294     -3.64371    0.24487
  1   295     -3.56285    0.23876
  1   296     -3.48824    0.22743
  1   297     -3.37791    0.19244



Forces in eV/Ang:
  0 Cu    0.01326   -0.00154    0.03977
  1 Cu   -0.00199   -0.01127    0.03828
  2 Cu   -0.01113   -0.00080    0.03752
  3 Cu   -0.00156   -0.00102    0.04607
  4 Cu    0.05428   -0.01814   -0.07088
  5 Cu    0.01908   -0.02734    0.00876
  6 Cu    0.00760    0.03576    0.05758
  7 Cu   -0.00194   -0.00576   -0.01996
  8 Cu   -0.00635   -0.00599   -0.00504
  9 Cu   -0.00155   -0.00643   -0.00251
 10 Cu   -0.00035   -0.00507   -0.00222
 11 Cu   -0.00256   -0.00461    0.00198
 12 Cu   -0.00841   -0.01326   -0.00163
 13 Cu   -0.00589   -0.00942   -0.00279
 14 Cu   -0.00502   -0.01160   -0.00432
 15 Cu   -0.00712   -0.01522   -0.01969
 16 Cu    0.00550    0.00345    0.02697
 17 Cu    0.00443    0.01067    0.03388
 18 Cu   -0.00294   -0.00019    0.05626
 19 Cu   -0.00148    0.01398    0.04141
 20 Cu    0.01550   -0.00557   -0.02071
 21 Cu    0.01902   -0.02308   -0.01361
 22 Cu   -0.00715   -0.01159   -0.05047
 23 Cu   -0.00138   -0.00190   -0.00599
 24 Cu   -0.00042   -0.00399    0.00107
 25 Cu   -0.00133   -0.00439   -0.00171
 26 Cu   -0.00175   -0.00318   -0.00042
 27 Cu   -0.00587   -0.00468   -0.00241
 28 Cu   -0.00308   -0.00387    0.00071
 29 Cu   -0.00290   -0.00662    0.00132
 30 Cu   -0.00147   -0.00133    0.06310
 31 Cu    0.00373   -0.00599    0.03886
 32 Cu    0.03146    0.00208   -0.02981
 33 Cu   -0.00770   -0.01932   -0.07906
 34 Cu   -0.00079   -0.00420   -0.00048
 35 Cu   -0.00201   -0.00286   -0.00062
 36 Cu   -0.01569   -0.00493   -0.00832
 37 Cu   -0.00510   -0.00947   -0.00432
 38 Cu   -0.00193   -0.00073    0.05725
 39 Cu   -0.00237    0.00627    0.05272
 40 Cu    0.01361    0.00813   -0.06220
 41 Cu    0.01391   -0.01218   -0.03030
 42 Cu    0.02925    0.01414   -0.03586
 43 Cu   -0.00278   -0.00021   -0.00641
 44 Cu   -0.00181   -0.00804    0.00409
 45 Cu   -0.00421   -0.00946    0.00398
 46 Cu   -0.00216   -0.01515    0.01339
 47 Cu   -0.00442   -0.01176    0.00068
 48 H    -0.00675    0.00243    0.00058
 49 H    -0.01642   -0.00155   -0.00713
 50 H     0.00465   -0.00011    0.03558
 51 H     0.00710   -0.00971   -0.00232
 52 H    -0.09507    0.21931    0.00098
 53 H     0.00051    0.00021    0.00275
 54 H    -0.00239   -0.00231    0.00508
 55 H     0.00371    0.00177    0.03871
 56 H     0.00457   -0.00448    0.02807
 57 H    -0.00187   -0.00127    0.00232
 58 H    -0.00317   -0.00521   -0.00059
 59 H     0.00300    0.00182    0.00335
 60 H     0.00614   -0.00295    0.00923
 61 H    -0.00139   -0.00065    0.00099
 62 H    -0.00078   -0.00359   -0.00433
 63 H    -0.00173   -0.01065    0.00268
 64 H    -0.00416   -0.00866    0.00574
 65 O     0.00596   -0.00482    0.01844
 66 O     0.00173   -0.00453    0.01148
 67 O     0.00036   -0.00014    0.00871
 68 O    -0.00207   -0.00484    0.05289
 69 O    -0.00163   -0.00371   -0.00140
 70 O     0.00440    0.00180    0.00290
 71 O     0.00194   -0.00467   -0.00412
 72 O     0.00032   -0.00773   -0.00324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187975    1.477418   14.192693    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474643    3.694492   14.177767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752955    1.476419   14.196988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026201    3.703336   14.216386    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350688    4.431672   16.276350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063707    2.189557   16.288409    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797430    4.415285   16.357483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484980    2.184984   16.286923    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754456    5.918569   14.204992    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039198    8.150222   14.191036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321968    5.922991   14.193815    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605932    8.153711   14.188802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616529    6.667462   16.273998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337472    8.888690   16.286247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063157    6.668979   16.283673    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.322577    1.472894   14.184258    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624268    3.704711   14.201064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197843    4.420129   16.300445    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.619328    2.196780   16.270472    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181586    5.924454   14.187206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467743    8.131683   14.202730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762706    8.873479   16.271955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480238    6.637224   16.328349    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.196575    8.876243   16.270373    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294722    1.220234   20.048338    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064031    2.075716   19.103686    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865721    2.072105   20.973363    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920387    4.262704   19.982207    ( 0.0000,  0.0000,  0.0000)
  52 H      2.475407    4.643975   17.331805    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631561    3.570667   20.094628    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969206    4.672486   19.034187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514320    1.283599   20.858658    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243725    3.431058   20.308457    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434367    5.905653   20.796212    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723856    6.651546   20.963595    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797546    8.696468   20.044669    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001673    8.812621   19.030229    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595164    7.819546   20.452398    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969568    8.458096   18.976213    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688630    5.603254   20.443624    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606367    7.201774   20.566959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474288    2.101885   20.000074    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894352    4.220158   19.763850    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096175    8.678142   19.931586    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902097    2.132458   21.216376    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031007    6.780848   21.069720    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817956    8.714131   19.994914    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102608    4.465287   19.991111    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154485    6.412088   20.831263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:34  -4.58   +inf  -266.291825    3             
iter:   2  15:30:38  -5.07  -3.48  -266.290276    3             
iter:   3  15:31:43  -5.85  -3.56  -266.288531    2             
iter:   4  15:32:48  -5.54  -4.00  -266.288192    3             
iter:   5  15:33:53  -6.07  -4.18  -266.288264    2             
iter:   6  15:34:58  -6.69  -4.30  -266.288185    2             
iter:   7  15:36:03  -6.12  -4.47  -266.288159    2             
iter:   8  15:37:08  -7.24  -4.64  -266.288163    2             
iter:   9  15:38:13  -6.73  -4.67  -266.288126    2             
iter:  10  15:39:18  -7.99  -4.92  -266.288123    2             

Converged after 10 iterations.

Dipole moment: (27.971910, 30.104874, -1.133873) |e|*Ang

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

Kinetic:       -607.741934
Potential:     +455.863184
External:        +0.000000
XC:            -125.031730
Entropy (-ST):   -0.539501
Local:          +10.892108
--------------------------
Free energy:   -266.557874
Extrapolated:  -266.288123

Fermi level: -3.25691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53630    0.23559
  0   295     -3.42340    0.21022
  0   296     -3.37428    0.19095
  0   297     -3.27592    0.13685

  1   294     -3.64272    0.24483
  1   295     -3.56272    0.23878
  1   296     -3.48798    0.22744
  1   297     -3.37753    0.19241



Forces in eV/Ang:
  0 Cu    0.01387   -0.00096    0.03946
  1 Cu   -0.00195   -0.01140    0.03834
  2 Cu   -0.01121   -0.00027    0.03712
  3 Cu   -0.00097   -0.00114    0.04585
  4 Cu    0.05507   -0.01859   -0.07266
  5 Cu    0.01950   -0.02662    0.00750
  6 Cu    0.00673    0.03556    0.05563
  7 Cu   -0.00234   -0.00507   -0.02126
  8 Cu   -0.00558   -0.00607   -0.00656
  9 Cu   -0.00158   -0.00472   -0.00308
 10 Cu   -0.00120   -0.00567   -0.00436
 11 Cu   -0.00405   -0.00296    0.00015
 12 Cu   -0.00852   -0.01096   -0.00357
 13 Cu   -0.00781   -0.00761   -0.00416
 14 Cu   -0.00819   -0.01295   -0.00568
 15 Cu   -0.00766   -0.01054   -0.01845
 16 Cu    0.00490    0.00308    0.02618
 17 Cu    0.00363    0.01069    0.03271
 18 Cu   -0.00220   -0.00060    0.05537
 19 Cu   -0.00121    0.01395    0.04019
 20 Cu    0.01478   -0.00486   -0.02221
 21 Cu    0.01836   -0.02388   -0.01434
 22 Cu   -0.00749   -0.01214   -0.05123
 23 Cu   -0.00206   -0.00134   -0.00693
 24 Cu   -0.00229   -0.00455   -0.00011
 25 Cu   -0.00162   -0.00428   -0.00136
 26 Cu   -0.00109   -0.00409   -0.00162
 27 Cu   -0.00923   -0.00404   -0.00631
 28 Cu   -0.00338   -0.00603   -0.00148
 29 Cu    0.00053   -0.00527   -0.00344
 30 Cu   -0.00196   -0.00104    0.06304
 31 Cu    0.00311   -0.00616    0.03864
 32 Cu    0.03051    0.00285   -0.03134
 33 Cu   -0.00844   -0.01955   -0.08089
 34 Cu   -0.00116   -0.00491   -0.00394
 35 Cu   -0.00073   -0.00156   -0.00240
 36 Cu   -0.01459   -0.00683   -0.01019
 37 Cu   -0.00234   -0.00808   -0.00268
 38 Cu   -0.00205   -0.00105    0.05646
 39 Cu   -0.00183    0.00629    0.05160
 40 Cu    0.01369    0.00834   -0.06186
 41 Cu    0.01392   -0.01199   -0.02989
 42 Cu    0.02946    0.01461   -0.03646
 43 Cu   -0.00219   -0.00025   -0.00713
 44 Cu   -0.00152   -0.00868    0.00344
 45 Cu   -0.00470   -0.00988   -0.00065
 46 Cu   -0.00246   -0.01066    0.00369
 47 Cu   -0.00439   -0.01136   -0.00193
 48 H    -0.00848    0.00560   -0.00172
 49 H    -0.03154   -0.00369   -0.03713
 50 H     0.00591   -0.00044    0.03397
 51 H    -0.00947   -0.00831    0.00579
 52 H    -0.09369    0.21113   -0.00028
 53 H    -0.00533   -0.00679    0.00367
 54 H     0.00135   -0.00570    0.01733
 55 H     0.00536    0.00394    0.03811
 56 H    -0.00046    0.00665    0.01937
 57 H     0.00141   -0.00693    0.00108
 58 H     0.00027   -0.00351   -0.00005
 59 H     0.00124    0.00350    0.00408
 60 H     0.00492    0.00001    0.01572
 61 H    -0.00083   -0.00082    0.00183
 62 H     0.00050    0.00057    0.00849
 63 H    -0.00025   -0.00609    0.00567
 64 H    -0.00534   -0.00314    0.00301
 65 O     0.02359   -0.00550    0.05546
 66 O     0.02832   -0.01980    0.01708
 67 O    -0.00077   -0.00287   -0.00582
 68 O    -0.00453   -0.00610    0.04588
 69 O    -0.00906    0.00379    0.00052
 70 O     0.00709    0.00259   -0.00356
 71 O     0.00444    0.00703   -0.01855
 72 O     0.00391   -0.01569   -0.00380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187373    1.477562   14.192434    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474188    3.694533   14.177225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752639    1.476548   14.196909    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025761    3.703391   14.216337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349964    4.431692   16.275923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062933    2.189746   16.288392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.796242    4.416060   16.356898    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484067    2.185320   16.286173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754028    5.918701   14.204791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038923    8.150327   14.190971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321511    5.923232   14.193670    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605479    8.153912   14.188635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615879    6.667700   16.273685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.336790    8.888794   16.286102    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062341    6.669168   16.283554    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.322073    1.473087   14.184229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623809    3.704934   14.200883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197459    4.420710   16.299896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618326    2.197015   16.270031    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181198    5.924729   14.187028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467383    8.132191   14.202252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762141    8.873945   16.271748    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479552    6.638567   16.327035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195669    8.876725   16.270037    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294078    1.220154   20.048805    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064310    2.075656   19.101878    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865589    2.072472   20.974392    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920138    4.261806   19.979765    ( 0.0000,  0.0000,  0.0000)
  52 H      2.474172    4.627812   17.334503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632212    3.570162   20.094854    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966697    4.672733   19.034742    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514238    1.283849   20.859991    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243504    3.430639   20.309273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434070    5.905063   20.796600    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723065    6.650232   20.963317    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797826    8.696143   20.044926    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002342    8.809355   19.030854    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594696    7.819334   20.452458    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969601    8.457830   18.976730    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688057    5.601239   20.442787    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605313    7.199809   20.568429    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475113    2.101473   20.001937    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895666    4.219075   19.763967    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096065    8.677656   19.931881    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901557    2.132481   21.217796    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029876    6.780431   21.069552    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818386    8.714301   19.995186    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103120    4.465251   19.989934    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154168    6.409516   20.830842    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:50  -4.49   +inf  -266.286775    3             
iter:   2  15:43:55  -5.45  -3.59  -266.285866    3             
iter:   3  15:45:00  -6.10  -3.68  -266.285357    2             
iter:   4  15:46:05  -6.04  -3.87  -266.285112    3             
iter:   5  15:47:10  -5.96  -4.04  -266.285068    2             
iter:   6  15:48:15  -6.43  -4.20  -266.285029    2             
iter:   7  15:49:20  -6.36  -4.36  -266.284990    2             
iter:   8  15:50:25  -7.28  -4.53  -266.284976    2             
iter:   9  15:51:30  -6.81  -4.55  -266.284987    2             
iter:  10  15:52:35  -7.86  -4.79  -266.284975    2             

Converged after 10 iterations.

Dipole moment: (28.123157, 30.115355, -1.134264) |e|*Ang

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

Kinetic:       -607.820926
Potential:     +455.928655
External:        +0.000000
XC:            -125.012838
Entropy (-ST):   -0.539533
Local:          +10.889901
--------------------------
Free energy:   -266.554741
Extrapolated:  -266.284975

Fermi level: -3.25750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53704    0.23561
  0   295     -3.42393    0.21020
  0   296     -3.37489    0.19096
  0   297     -3.27645    0.13681

  1   294     -3.64262    0.24480
  1   295     -3.56359    0.23881
  1   296     -3.48859    0.22744
  1   297     -3.37806    0.19238



Forces in eV/Ang:
  0 Cu    0.01413   -0.00064    0.03887
  1 Cu   -0.00199   -0.01162    0.03770
  2 Cu   -0.01127    0.00009    0.03659
  3 Cu   -0.00075   -0.00135    0.04519
  4 Cu    0.05544   -0.01882   -0.07409
  5 Cu    0.01939   -0.02591    0.00559
  6 Cu    0.00627    0.03598    0.05422
  7 Cu   -0.00272   -0.00487   -0.02229
  8 Cu   -0.00437   -0.00572   -0.00624
  9 Cu   -0.00116   -0.00332   -0.00285
 10 Cu   -0.00192   -0.00554   -0.00424
 11 Cu   -0.00435   -0.00208   -0.00065
 12 Cu   -0.00883   -0.00735   -0.00341
 13 Cu   -0.00800   -0.00699   -0.00462
 14 Cu   -0.01003   -0.01145   -0.00504
 15 Cu   -0.00652   -0.00638   -0.01509
 16 Cu    0.00477    0.00302    0.02564
 17 Cu    0.00334    0.01073    0.03200
 18 Cu   -0.00206   -0.00078    0.05487
 19 Cu   -0.00108    0.01403    0.03947
 20 Cu    0.01432   -0.00476   -0.02317
 21 Cu    0.01789   -0.02411   -0.01500
 22 Cu   -0.00773   -0.01211   -0.05203
 23 Cu   -0.00232   -0.00144   -0.00497
 24 Cu   -0.00265   -0.00475   -0.00013
 25 Cu   -0.00143   -0.00492   -0.00064
 26 Cu   -0.00113   -0.00472   -0.00166
 27 Cu   -0.00806   -0.00469   -0.00665
 28 Cu   -0.00370   -0.00797   -0.00146
 29 Cu    0.00024   -0.00532   -0.00419
 30 Cu   -0.00216   -0.00088    0.06253
 31 Cu    0.00295   -0.00634    0.03804
 32 Cu    0.02991    0.00319   -0.03259
 33 Cu   -0.00925   -0.01964   -0.08260
 34 Cu   -0.00108   -0.00503   -0.00512
 35 Cu   -0.00032   -0.00125   -0.00317
 36 Cu   -0.01286   -0.00511   -0.01000
 37 Cu   -0.00143   -0.00796    0.00009
 38 Cu   -0.00204   -0.00121    0.05584
 39 Cu   -0.00164    0.00625    0.05107
 40 Cu    0.01328    0.00837   -0.06254
 41 Cu    0.01405   -0.01207   -0.03054
 42 Cu    0.02928    0.01523   -0.03814
 43 Cu   -0.00154   -0.00090   -0.00495
 44 Cu   -0.00143   -0.00918    0.00376
 45 Cu   -0.00570   -0.01099   -0.00185
 46 Cu   -0.00253   -0.00647    0.00078
 47 Cu   -0.00241   -0.01265   -0.00231
 48 H     0.01198   -0.02291    0.00379
 49 H     0.03121    0.00189    0.10287
 50 H    -0.01322   -0.00010    0.03898
 51 H     0.02741   -0.00990   -0.00030
 52 H    -0.09207    0.19634   -0.00054
 53 H     0.00316    0.00739    0.00161
 54 H    -0.00587    0.00520   -0.03321
 55 H     0.00128   -0.00667    0.03293
 56 H     0.00705   -0.01110    0.03126
 57 H    -0.00395    0.00595    0.00530
 58 H    -0.00605   -0.00361   -0.00092
 59 H     0.00786    0.00451    0.00352
 60 H     0.01021    0.00308   -0.01059
 61 H    -0.00009    0.00079    0.00060
 62 H    -0.00101   -0.00217   -0.00230
 63 H    -0.00468   -0.01420    0.00283
 64 H     0.00472   -0.01602    0.00706
 65 O    -0.06884    0.02197   -0.10695
 66 O    -0.02763    0.00353    0.00712
 67 O     0.00292   -0.00381    0.00694
 68 O     0.02444    0.00163    0.04271
 69 O     0.00718   -0.01110   -0.00190
 70 O    -0.00645   -0.00827    0.02752
 71 O     0.00354   -0.02070    0.04323
 72 O    -0.00360    0.01374   -0.00189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186679    1.477695   14.192043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473676    3.694654   14.176549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752217    1.476653   14.196714    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025232    3.703516   14.216203    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349102    4.431778   16.275413    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061951    2.190016   16.288332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.794705    4.416949   16.356177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483036    2.186092   16.285450    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753474    5.918874   14.204535    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038549    8.150396   14.190849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320981    5.923440   14.193521    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604956    8.154051   14.188388    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615075    6.667945   16.273201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335962    8.888782   16.285897    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061494    6.669401   16.283252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321488    1.473283   14.184072    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623341    3.705239   14.200571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197025    4.421334   16.299263    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617234    2.197258   16.269662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180792    5.925041   14.186867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466954    8.132658   14.201733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.761359    8.874363   16.271363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.478748    6.640415   16.325293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194685    8.877168   16.269546    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294037    1.219090   20.049492    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066499    2.075746   19.104265    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864816    2.072907   20.976028    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920967    4.260635   19.976668    ( 0.0000,  0.0000,  0.0000)
  52 H      2.472673    4.608635   17.337578    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633072    3.569994   20.095121    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963487    4.673419   19.033873    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514088    1.283777   20.861659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243523    3.429738   20.310338    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433582    5.904728   20.797291    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721969    6.648714   20.962993    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798409    8.695940   20.045303    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003361    8.805742   19.030870    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594230    7.819201   20.452526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969577    8.457530   18.977154    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687253    5.598610   20.441763    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604426    7.197081   20.570241    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473039    2.102048   19.999029    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895634    4.218410   19.763655    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096090    8.677017   19.932497    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901904    2.132792   21.219392    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029007    6.779524   21.069303    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818492    8.713985   19.996557    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103795    4.464359   19.990566    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153609    6.407435   20.830334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:14  -4.31   +inf  -266.283385    3             
iter:   2  15:59:18  -5.60  -3.55  -266.282361    3             
iter:   3  16:00:23  -5.88  -3.72  -266.282071    2             
iter:   4  16:01:28  -5.52  -3.72  -266.281626    3             
iter:   5  16:02:33  -5.88  -3.91  -266.281410    3             
iter:   6  16:03:38  -5.98  -4.17  -266.281379    2             
iter:   7  16:04:43  -6.36  -4.28  -266.281379    2             
iter:   8  16:05:48  -7.19  -4.48  -266.281357    2             
iter:   9  16:06:53  -6.95  -4.60  -266.281323    2             
iter:  10  16:07:58  -7.35  -4.64  -266.281324    2             
iter:  11  16:09:03  -7.71  -4.83  -266.281317    2             

Converged after 11 iterations.

Dipole moment: (28.246088, 30.142118, -1.133947) |e|*Ang

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

Kinetic:       -607.615263
Potential:     +455.775687
External:        +0.000000
XC:            -125.067499
Entropy (-ST):   -0.539530
Local:          +10.895524
--------------------------
Free energy:   -266.551082
Extrapolated:  -266.281317

Fermi level: -3.25720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53697    0.23564
  0   295     -3.42348    0.21015
  0   296     -3.37464    0.19099
  0   297     -3.27592    0.13667

  1   294     -3.64161    0.24476
  1   295     -3.56369    0.23886
  1   296     -3.48826    0.22744
  1   297     -3.37771    0.19236



Forces in eV/Ang:
  0 Cu    0.01433   -0.00041    0.03912
  1 Cu   -0.00207   -0.01190    0.03802
  2 Cu   -0.01141    0.00036    0.03683
  3 Cu   -0.00069   -0.00160    0.04540
  4 Cu    0.05577   -0.01929   -0.07523
  5 Cu    0.01920   -0.02509    0.00360
  6 Cu    0.00580    0.03622    0.05299
  7 Cu   -0.00313   -0.00460   -0.02304
  8 Cu   -0.00358   -0.00527   -0.00503
  9 Cu   -0.00087   -0.00206   -0.00256
 10 Cu   -0.00225   -0.00520   -0.00407
 11 Cu   -0.00417   -0.00200   -0.00086
 12 Cu   -0.00930   -0.00693    0.00225
 13 Cu   -0.00508   -0.00626   -0.00113
 14 Cu   -0.00906   -0.01218   -0.00064
 15 Cu   -0.00681   -0.00255   -0.00633
 16 Cu    0.00477    0.00318    0.02584
 17 Cu    0.00308    0.01084    0.03189
 18 Cu   -0.00205   -0.00082    0.05507
 19 Cu   -0.00086    0.01419    0.03936
 20 Cu    0.01385   -0.00451   -0.02426
 21 Cu    0.01747   -0.02446   -0.01558
 22 Cu   -0.00796   -0.01209   -0.05284
 23 Cu   -0.00255   -0.00181   -0.00269
 24 Cu   -0.00308   -0.00420   -0.00047
 25 Cu   -0.00131   -0.00566   -0.00076
 26 Cu   -0.00117   -0.00442   -0.00153
 27 Cu   -0.00683   -0.00494   -0.00149
 28 Cu   -0.00322   -0.00576    0.00264
 29 Cu   -0.00067   -0.00574   -0.00031
 30 Cu   -0.00218   -0.00090    0.06283
 31 Cu    0.00298   -0.00662    0.03827
 32 Cu    0.02922    0.00359   -0.03364
 33 Cu   -0.01010   -0.01991   -0.08414
 34 Cu   -0.00103   -0.00463   -0.00375
 35 Cu   -0.00081   -0.00190   -0.00281
 36 Cu   -0.01399   -0.00609   -0.00312
 37 Cu   -0.00250   -0.00796    0.00119
 38 Cu   -0.00204   -0.00124    0.05600
 39 Cu   -0.00158    0.00624    0.05105
 40 Cu    0.01277    0.00849   -0.06320
 41 Cu    0.01408   -0.01190   -0.03114
 42 Cu    0.02887    0.01580   -0.03966
 43 Cu   -0.00091   -0.00178   -0.00316
 44 Cu   -0.00148   -0.00894    0.00283
 45 Cu   -0.00474   -0.00984    0.00370
 46 Cu   -0.00270   -0.00095   -0.00089
 47 Cu   -0.00335   -0.01102    0.00207
 48 H    -0.03305    0.04809   -0.00677
 49 H    -0.08924   -0.00696   -0.15768
 50 H     0.02939   -0.00228    0.02563
 51 H    -0.02822   -0.00692    0.01587
 52 H    -0.09067    0.17959   -0.00099
 53 H    -0.01151   -0.01486    0.00398
 54 H     0.00976   -0.01624    0.06351
 55 H     0.00993    0.01031    0.03822
 56 H    -0.00377    0.01121    0.01478
 57 H     0.00499   -0.01287   -0.00004
 58 H     0.00261   -0.00228   -0.00033
 59 H    -0.00549    0.00414    0.00510
 60 H     0.00058   -0.00015    0.04005
 61 H    -0.00052   -0.00322    0.00233
 62 H    -0.00067   -0.00080    0.00161
 63 H     0.00404    0.00526    0.01153
 64 H    -0.01364    0.01172   -0.00313
 65 O     0.11574   -0.05011    0.19261
 66 O     0.04641   -0.02536    0.00960
 67 O    -0.00358    0.00686    0.00222
 68 O    -0.03349   -0.01169    0.04348
 69 O    -0.01174    0.01026    0.00362
 70 O     0.01888   -0.00232   -0.03138
 71 O    -0.00472    0.02499   -0.06706
 72 O     0.00941   -0.03339    0.00368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185919    1.477816   14.191558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473116    3.694904   14.175739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751664    1.476729   14.196394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024613    3.703704   14.215970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348058    4.431919   16.275079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060860    2.190376   16.288387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.792838    4.417864   16.355505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481855    2.187426   16.285082    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752777    5.919067   14.204314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038047    8.150439   14.190654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320382    5.923562   14.193361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604356    8.154126   14.188064    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614150    6.668166   16.272769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334993    8.888728   16.285821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060580    6.669636   16.282938    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320818    1.473487   14.183838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622845    3.705590   14.200135    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196428    4.421936   16.298818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615992    2.197474   16.269413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180392    5.925345   14.186795    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466448    8.133059   14.201147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.760381    8.874739   16.271052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477807    6.642983   16.323063    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193573    8.877601   16.269095    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292539    1.220289   20.049927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065078    2.075590   19.099034    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865343    2.073322   20.977778    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920373    4.259287   19.973546    ( 0.0000,  0.0000,  0.0000)
  52 H      2.470846    4.586283   17.340968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633485    3.569150   20.095543    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960233    4.673587   19.035992    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514274    1.284161   20.864017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243310    3.429372   20.310875    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433315    5.903784   20.798068    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720945    6.647022   20.962646    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798708    8.695852   20.045892    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004330    8.801648   19.032624    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593750    7.818977   20.452680    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969511    8.457263   18.977668    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686607    5.596214   20.440918    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602857    7.194805   20.571947    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476456    2.100324   20.004984    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897638    4.216827   19.762929    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095960    8.676715   19.933242    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900501    2.132798   21.221314    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027530    6.779083   21.069217    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819445    8.713428   19.996383    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104276    4.464674   19.987981    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153391    6.403653   20.829989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:58  -3.99   +inf  -266.289130    3             
iter:   2  16:13:03  -4.53  -3.16  -266.283529    3             
iter:   3  16:14:08  -5.25  -3.28  -266.278520    3             
iter:   4  16:15:13  -5.25  -3.56  -266.277261    3             
iter:   5  16:16:18  -5.32  -3.76  -266.276928    2             
iter:   6  16:17:23  -5.83  -3.86  -266.276666    2             
iter:   7  16:18:28  -5.62  -4.09  -266.276611    3             
iter:   8  16:19:33  -6.71  -4.20  -266.276516    2             
iter:   9  16:20:38  -6.09  -4.23  -266.276511    2             
iter:  10  16:21:43  -7.12  -4.53  -266.276472    2             
iter:  11  16:22:48  -7.19  -4.58  -266.276490    2             
iter:  12  16:23:53  -7.64  -4.72  -266.276483    2             

Converged after 12 iterations.

Dipole moment: (28.454546, 30.178274, -1.135049) |e|*Ang

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

Kinetic:       -607.888952
Potential:     +455.985162
External:        +0.000000
XC:            -124.990971
Entropy (-ST):   -0.539570
Local:          +10.888063
--------------------------
Free energy:   -266.546267
Extrapolated:  -266.276483

Fermi level: -3.25838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53823    0.23565
  0   295     -3.42473    0.21017
  0   296     -3.37579    0.19097
  0   297     -3.27708    0.13665

  1   294     -3.64212    0.24473
  1   295     -3.56510    0.23888
  1   296     -3.48947    0.22744
  1   297     -3.37881    0.19232



Forces in eV/Ang:
  0 Cu    0.01428   -0.00071    0.03797
  1 Cu   -0.00239   -0.01179    0.03641
  2 Cu   -0.01122    0.00014    0.03573
  3 Cu   -0.00056   -0.00156    0.04411
  4 Cu    0.05542   -0.01899   -0.07676
  5 Cu    0.01885   -0.02508    0.00183
  6 Cu    0.00532    0.03753    0.05166
  7 Cu   -0.00414   -0.00527   -0.02392
  8 Cu   -0.00171   -0.00415   -0.00023
  9 Cu   -0.00124   -0.00312   -0.00138
 10 Cu   -0.00393   -0.00422    0.00061
 11 Cu   -0.00459   -0.00242    0.00057
 12 Cu   -0.00904   -0.00393    0.00023
 13 Cu   -0.00661   -0.00811   -0.00351
 14 Cu   -0.01186   -0.00969    0.00109
 15 Cu   -0.00540   -0.00263   -0.00388
 16 Cu    0.00470    0.00375    0.02462
 17 Cu    0.00307    0.01059    0.03091
 18 Cu   -0.00229   -0.00028    0.05405
 19 Cu   -0.00097    0.01398    0.03832
 20 Cu    0.01325   -0.00524   -0.02484
 21 Cu    0.01646   -0.02383   -0.01611
 22 Cu   -0.00775   -0.01110   -0.05342
 23 Cu   -0.00108   -0.00298   -0.00198
 24 Cu   -0.00232   -0.00289    0.00010
 25 Cu   -0.00085   -0.00579   -0.00047
 26 Cu   -0.00198   -0.00315   -0.00074
 27 Cu   -0.00594   -0.00582   -0.00177
 28 Cu   -0.00433   -0.00526    0.00036
 29 Cu   -0.00119   -0.00543   -0.00076
 30 Cu   -0.00230   -0.00152    0.06179
 31 Cu    0.00319   -0.00651    0.03676
 32 Cu    0.02913    0.00309   -0.03466
 33 Cu   -0.01034   -0.01953   -0.08592
 34 Cu   -0.00063   -0.00468   -0.00074
 35 Cu   -0.00055   -0.00314   -0.00039
 36 Cu   -0.01191   -0.00274   -0.00481
 37 Cu   -0.00121   -0.00847    0.00249
 38 Cu   -0.00170   -0.00068    0.05492
 39 Cu   -0.00142    0.00587    0.05009
 40 Cu    0.01258    0.00777   -0.06369
 41 Cu    0.01373   -0.01263   -0.03174
 42 Cu    0.02842    0.01729   -0.04173
 43 Cu   -0.00221   -0.00365   -0.00249
 44 Cu   -0.00195   -0.00525    0.00109
 45 Cu   -0.00440   -0.00457    0.00197
 46 Cu   -0.00329    0.00137   -0.00408
 47 Cu   -0.00164   -0.00687    0.00164
 48 H     0.05798   -0.08894    0.01361
 49 H     0.12559    0.00912    0.31795
 50 H    -0.04532    0.00007    0.04550
 51 H     0.04866   -0.00853    0.00069
 52 H    -0.08775    0.15968   -0.00231
 53 H     0.01468    0.02527   -0.00139
 54 H    -0.01481    0.02075   -0.10592
 55 H    -0.00563   -0.02492    0.02159
 56 H     0.00822   -0.01571    0.03126
 57 H    -0.00611    0.01431    0.00726
 58 H    -0.00416   -0.00242   -0.00114
 59 H     0.01650    0.00337    0.00135
 60 H     0.01751    0.01002   -0.05254
 61 H     0.00270    0.00221   -0.00068
 62 H     0.00174    0.00074    0.01218
 63 H    -0.00730   -0.01826    0.00160
 64 H     0.01907   -0.03072    0.01025
 65 O    -0.22130    0.09428   -0.34370
 66 O    -0.05938    0.00824    0.00581
 67 O     0.00416   -0.01452   -0.01111
 68 O     0.06908    0.01645    0.03273
 69 O     0.01284   -0.01959   -0.00276
 70 O    -0.02661   -0.01666    0.07409
 71 O     0.00006   -0.05640    0.12684
 72 O    -0.01414    0.04682    0.00152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185175    1.477957   14.191203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472486    3.695219   14.174844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750882    1.476796   14.196168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023871    3.703918   14.215705    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346810    4.432223   16.274835    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059551    2.190702   16.288441    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790455    4.418852   16.354967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480561    2.189253   16.285123    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752005    5.919213   14.204152    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037444    8.150504   14.190414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319734    5.923564   14.193203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603634    8.154179   14.187698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613121    6.668290   16.272371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333811    8.888625   16.285773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059576    6.669858   16.282593    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320076    1.473673   14.183667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622335    3.705908   14.199687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195685    4.422657   16.298436    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614653    2.197594   16.269350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179931    5.925534   14.186832    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465833    8.133539   14.200421    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759199    8.875286   16.270748    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476691    6.646358   16.320199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192405    8.878176   16.268666    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294049    1.217038   20.051117    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070519    2.075976   19.109569    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863510    2.073843   20.980762    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922139    4.257641   19.969566    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468609    4.560605   17.344552    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634748    3.569592   20.095859    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955673    4.675063   19.032807    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514053    1.283272   20.866391    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243465    3.428243   20.311657    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432734    5.903546   20.799319    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719655    6.645116   20.962228    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799819    8.695854   20.046534    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006127    8.797596   19.031626    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593420    7.818937   20.452775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969524    8.457115   18.978818    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685561    5.592863   20.439748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602198    7.190851   20.574216    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468826    2.103396   19.993522    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896531    4.215913   19.761470    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096053    8.675707   19.933459    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902379    2.133898   21.223171    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026628    6.777636   21.068984    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819033    8.711884   19.999881    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104803    4.462188   19.991682    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152349    6.402045   20.829705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:22  -3.68   +inf  -266.276147    3             
iter:   2  16:28:27  -4.79  -3.23  -266.273447    3             
iter:   3  16:29:32  -5.31  -3.29  -266.271322    2             
iter:   4  16:30:37  -4.36  -3.38  -266.267090    3             
iter:   5  16:31:42  -5.35  -3.60  -266.265898    3             
iter:   6  16:32:46  -5.24  -3.84  -266.266012    2             
iter:   7  16:33:51  -5.88  -3.98  -266.265591    2             
iter:   8  16:34:56  -6.07  -4.13  -266.265538    2             
iter:   9  16:36:01  -6.42  -4.36  -266.265506    3             
iter:  10  16:37:06  -7.10  -4.40  -266.265494    2             
iter:  11  16:38:11  -7.08  -4.56  -266.265497    2             
iter:  12  16:39:16  -7.10  -4.46  -266.265492    2             
iter:  13  16:40:21  -7.99  -4.82  -266.265495    2             

Converged after 13 iterations.

Dipole moment: (28.556370, 30.209530, -1.130580) |e|*Ang

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

Kinetic:       -607.107795
Potential:     +455.395894
External:        +0.000000
XC:            -125.180568
Entropy (-ST):   -0.539538
Local:          +10.896743
--------------------------
Free energy:   -266.535264
Extrapolated:  -266.265495

Fermi level: -3.25440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53427    0.23565
  0   295     -3.42061    0.21013
  0   296     -3.37231    0.19119
  0   297     -3.27276    0.13644

  1   294     -3.63751    0.24469
  1   295     -3.56122    0.23889
  1   296     -3.48553    0.22745
  1   297     -3.37470    0.19226



Forces in eV/Ang:
  0 Cu    0.01455   -0.00087    0.03994
  1 Cu   -0.00234   -0.01224    0.03886
  2 Cu   -0.01143   -0.00006    0.03767
  3 Cu   -0.00046   -0.00205    0.04603
  4 Cu    0.05642   -0.01945   -0.07804
  5 Cu    0.01825   -0.02443   -0.00079
  6 Cu    0.00492    0.03791    0.05083
  7 Cu   -0.00403   -0.00479   -0.02445
  8 Cu   -0.00156   -0.00335   -0.00098
  9 Cu   -0.00111   -0.00116   -0.00127
 10 Cu   -0.00330   -0.00309    0.00008
 11 Cu   -0.00382   -0.00220   -0.00024
 12 Cu   -0.00999   -0.00225   -0.00020
 13 Cu   -0.00232   -0.00707   -0.00593
 14 Cu   -0.01075   -0.00502    0.00034
 15 Cu   -0.00621    0.00034   -0.00087
 16 Cu    0.00478    0.00450    0.02703
 17 Cu    0.00266    0.01075    0.03255
 18 Cu   -0.00211    0.00020    0.05599
 19 Cu   -0.00053    0.01423    0.03998
 20 Cu    0.01274   -0.00524   -0.02621
 21 Cu    0.01623   -0.02410   -0.01650
 22 Cu   -0.00829   -0.01100   -0.05391
 23 Cu   -0.00077   -0.00342    0.00117
 24 Cu   -0.00211   -0.00310   -0.00053
 25 Cu   -0.00069   -0.00540   -0.00121
 26 Cu   -0.00231   -0.00355   -0.00116
 27 Cu   -0.00340   -0.00505   -0.00197
 28 Cu   -0.00299   -0.00476   -0.00007
 29 Cu   -0.00477   -0.00654   -0.00191
 30 Cu   -0.00234   -0.00195    0.06407
 31 Cu    0.00307   -0.00691    0.03911
 32 Cu    0.02789    0.00367   -0.03558
 33 Cu   -0.01216   -0.01988   -0.08768
 34 Cu   -0.00077   -0.00390   -0.00212
 35 Cu   -0.00251   -0.00328   -0.00095
 36 Cu   -0.01125    0.00060   -0.00230
 37 Cu   -0.00361   -0.00800   -0.00212
 38 Cu   -0.00193   -0.00014    0.05683
 39 Cu   -0.00144    0.00595    0.05156
 40 Cu    0.01150    0.00736   -0.06455
 41 Cu    0.01390   -0.01295   -0.03286
 42 Cu    0.02779    0.01846   -0.04377
 43 Cu   -0.00221   -0.00415   -0.00070
 44 Cu   -0.00214   -0.00470   -0.00139
 45 Cu   -0.00283   -0.00468    0.00065
 46 Cu   -0.00304    0.00394   -0.01057
 47 Cu   -0.00366   -0.00635    0.00036
 48 H    -0.12493    0.18608   -0.03406
 49 H    -0.34662   -0.02870   -0.72050
 50 H     0.10341   -0.00534   -0.00159
 51 H    -0.08186   -0.00220    0.03442
 52 H    -0.08556    0.13738   -0.00344
 53 H    -0.04681   -0.06762    0.00880
 54 H     0.04098   -0.05694    0.23633
 55 H     0.03286    0.05382    0.05133
 56 H    -0.01076    0.02749   -0.00109
 57 H     0.01354   -0.03190   -0.00446
 58 H     0.00830   -0.00053    0.00031
 59 H    -0.02827    0.00008    0.00788
 60 H    -0.01909   -0.00499    0.14192
 61 H    -0.00193   -0.00773    0.00387
 62 H    -0.00638   -0.00766   -0.03565
 63 H     0.01586    0.03108    0.02278
 64 H    -0.03937    0.05289   -0.01738
 65 O     0.47691   -0.19541    0.79046
 66 O     0.10458   -0.04393    0.01978
 67 O    -0.01179    0.03557    0.04414
 68 O    -0.13203   -0.05383    0.03501
 69 O    -0.01983    0.03355    0.00832
 70 O     0.06428    0.01488   -0.13767
 71 O    -0.00448    0.12396   -0.24619
 72 O     0.02460   -0.09242    0.01156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185179    1.477963   14.191219    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472474    3.695247   14.174830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750843    1.476799   14.196179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023853    3.703921   14.215692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346754    4.432263   16.274849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059549    2.190694   16.288413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790360    4.418893   16.354987    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480525    2.189355   16.285214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751995    5.919195   14.204193    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037425    8.150502   14.190400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319727    5.923537   14.193196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603607    8.154165   14.187686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613123    6.668272   16.272375    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333782    8.888613   16.285775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059523    6.669834   16.282575    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320061    1.473670   14.183663    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622313    3.705894   14.199679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195645    4.422707   16.298462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614611    2.197568   16.269339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179918    5.925502   14.186866    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465809    8.133549   14.200372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759175    8.875305   16.270740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476661    6.646521   16.320019    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192373    8.878195   16.268660    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292749    1.219011   20.050770    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066954    2.075690   19.101922    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864587    2.073807   20.980547    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921259    4.257645   19.969747    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468474    4.560052   17.344555    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634277    3.568881   20.095942    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955999    4.674514   19.035310    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514378    1.283839   20.866730    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243344    3.428546   20.311374    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432877    5.903208   20.799293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719734    6.645092   20.962228    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799517    8.695839   20.046614    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005916    8.797470   19.033107    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593404    7.818872   20.452811    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969456    8.457052   18.978445    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685725    5.593187   20.439907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601774    7.191386   20.574038    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473881    2.101343   20.001848    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897613    4.215495   19.761441    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095931    8.676089   19.933930    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900946    2.133384   21.223214    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026406    6.777988   21.069070    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819708    8.712016   19.998415    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104765    4.463507   19.989060    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152588    6.401033   20.829823    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:45  -4.17   +inf  -266.282925    3             
iter:   2  16:43:50  -4.90  -3.31  -266.280154    3             
iter:   3  16:44:55  -5.45  -3.39  -266.277764    3             
iter:   4  16:46:00  -4.86  -3.63  -266.276065    3             
iter:   5  16:47:05  -5.41  -3.71  -266.275239    3             
iter:   6  16:48:10  -5.48  -3.94  -266.275117    3             
iter:   7  16:49:15  -5.99  -4.17  -266.275012    2             
iter:   8  16:50:20  -6.35  -4.20  -266.274894    2             
iter:   9  16:51:25  -6.39  -4.35  -266.274904    2             
iter:  10  16:52:30  -7.70  -4.61  -266.274886    2             

Converged after 10 iterations.

Dipole moment: (28.611082, 30.210493, -1.132648) |e|*Ang

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

Kinetic:       -607.609141
Potential:     +455.774654
External:        +0.000000
XC:            -125.044197
Entropy (-ST):   -0.539586
Local:          +10.873591
--------------------------
Free energy:   -266.544679
Extrapolated:  -266.274886

Fermi level: -3.25655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53648    0.23566
  0   295     -3.42286    0.21016
  0   296     -3.37428    0.19112
  0   297     -3.27504    0.13653

  1   294     -3.63952    0.24469
  1   295     -3.56337    0.23889
  1   296     -3.48769    0.22745
  1   297     -3.37685    0.19226



Forces in eV/Ang:
  0 Cu    0.01443   -0.00082    0.03869
  1 Cu   -0.00247   -0.01216    0.03733
  2 Cu   -0.01129    0.00002    0.03640
  3 Cu   -0.00047   -0.00203    0.04462
  4 Cu    0.05630   -0.01967   -0.07870
  5 Cu    0.01815   -0.02418   -0.00130
  6 Cu    0.00491    0.03788    0.05027
  7 Cu   -0.00416   -0.00474   -0.02491
  8 Cu   -0.00225   -0.00259    0.00076
  9 Cu   -0.00146   -0.00300   -0.00128
 10 Cu   -0.00316   -0.00224    0.00195
 11 Cu   -0.00339   -0.00376    0.00066
 12 Cu   -0.01027   -0.00287   -0.00156
 13 Cu   -0.00286   -0.00785   -0.00552
 14 Cu   -0.01224   -0.00471    0.00135
 15 Cu   -0.00495   -0.00107   -0.00321
 16 Cu    0.00478    0.00444    0.02563
 17 Cu    0.00279    0.01067    0.03150
 18 Cu   -0.00223    0.00014    0.05468
 19 Cu   -0.00066    0.01417    0.03884
 20 Cu    0.01277   -0.00519   -0.02697
 21 Cu    0.01625   -0.02402   -0.01776
 22 Cu   -0.00828   -0.01095   -0.05500
 23 Cu   -0.00039   -0.00427    0.00037
 24 Cu   -0.00105   -0.00149   -0.00046
 25 Cu   -0.00051   -0.00575   -0.00156
 26 Cu   -0.00298   -0.00173   -0.00106
 27 Cu   -0.00256   -0.00587   -0.00313
 28 Cu   -0.00406   -0.00405   -0.00076
 29 Cu   -0.00590   -0.00685   -0.00233
 30 Cu   -0.00236   -0.00194    0.06279
 31 Cu    0.00320   -0.00682    0.03766
 32 Cu    0.02806    0.00369   -0.03601
 33 Cu   -0.01211   -0.02012   -0.08818
 34 Cu   -0.00042   -0.00337   -0.00084
 35 Cu   -0.00288   -0.00504    0.00014
 36 Cu   -0.00992    0.00127   -0.00594
 37 Cu   -0.00503   -0.00826    0.00590
 38 Cu   -0.00180   -0.00022    0.05553
 39 Cu   -0.00141    0.00582    0.05048
 40 Cu    0.01128    0.00745   -0.06588
 41 Cu    0.01403   -0.01292   -0.03425
 42 Cu    0.02772    0.01849   -0.04534
 43 Cu   -0.00298   -0.00488   -0.00109
 44 Cu   -0.00261   -0.00249   -0.00211
 45 Cu   -0.00337   -0.00252   -0.00228
 46 Cu   -0.00315    0.00240   -0.00858
 47 Cu   -0.00214   -0.00511    0.00097
 48 H    -0.00436    0.00433   -0.00294
 49 H    -0.00509   -0.00265    0.03410
 50 H     0.00671   -0.00243    0.02554
 51 H    -0.00566   -0.00506    0.01842
 52 H    -0.08395    0.13892   -0.00375
 53 H    -0.00548   -0.00130    0.00160
 54 H     0.00710   -0.00703    0.01527
 55 H     0.00715   -0.00236    0.02750
 56 H     0.00100    0.00082    0.01715
 57 H     0.00174   -0.00336    0.00267
 58 H     0.00261   -0.00034    0.00024
 59 H     0.00239    0.00052    0.00394
 60 H     0.00507    0.00771    0.01372
 61 H     0.00053   -0.00144    0.00194
 62 H    -0.00040    0.00097    0.00486
 63 H     0.00163    0.00154    0.01038
 64 H    -0.00243    0.00352   -0.00137
 65 O    -0.01101   -0.01290   -0.03078
 66 O     0.00694   -0.01201    0.01204
 67 O    -0.00019   -0.00318   -0.00382
 68 O     0.00102   -0.00447    0.03214
 69 O     0.00007    0.00104    0.00261
 70 O     0.00438   -0.00582    0.00198
 71 O    -0.00532    0.00455   -0.00427
 72 O    -0.00046   -0.00463    0.00775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185179    1.477989   14.191280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472445    3.695285   14.174800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750760    1.476821   14.196230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023820    3.703907   14.215673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346631    4.432345   16.274863    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059539    2.190671   16.288358    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790132    4.418995   16.355046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480466    2.189568   16.285391    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751979    5.919144   14.204276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037398    8.150521   14.190371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319715    5.923475   14.193175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603539    8.154162   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613142    6.668224   16.272370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333705    8.888599   16.285770    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059391    6.669781   16.282531    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320034    1.473674   14.183675    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622259    3.705840   14.199676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195582    4.422832   16.298475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614498    2.197511   16.269426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179879    5.925423   14.186939    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465750    8.133607   14.200253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759115    8.875384   16.270681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476592    6.646869   16.319647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192324    8.878260   16.268655    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291543    1.220858   20.050433    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063804    2.075418   19.095445    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865629    2.073770   20.980430    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920370    4.257619   19.969910    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468260    4.558704   17.344559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633811    3.568227   20.096027    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956242    4.673995   19.037783    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514737    1.284315   20.867133    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243238    3.428848   20.310978    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433031    5.902854   20.799336    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719829    6.645042   20.962227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799274    8.695811   20.046735    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005783    8.797363   19.034606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593402    7.818816   20.452861    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969388    8.457031   18.978182    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685889    5.593495   20.440078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601349    7.191884   20.573865    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478312    2.099332   20.008901    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898652    4.215013   19.761250    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095823    8.676399   19.934311    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899616    2.132933   21.223244    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026189    6.778315   21.069180    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820370    8.712019   19.997108    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104670    4.464769   19.986609    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152767    6.400008   20.830032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:13  -4.32   +inf  -266.271337    3             
iter:   2  16:55:18  -5.61  -3.55  -266.269805    3             
iter:   3  16:56:23  -5.35  -3.64  -266.269258    3             
iter:   4  16:57:28  -5.17  -3.60  -266.268363    3             
iter:   5  16:58:33  -5.53  -3.69  -266.267544    3             
iter:   6  16:59:38  -5.62  -4.03  -266.267457    3             
iter:   7  17:00:43  -6.12  -4.22  -266.267370    2             
iter:   8  17:01:48  -6.73  -4.29  -266.267310    2             
iter:   9  17:02:53  -6.51  -4.38  -266.267298    2             
iter:  10  17:03:58  -7.89  -4.72  -266.267296    2             

Converged after 10 iterations.

Dipole moment: (28.657632, 30.208541, -1.135172) |e|*Ang

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

Kinetic:       -607.945733
Potential:     +456.018677
External:        +0.000000
XC:            -124.951424
Entropy (-ST):   -0.539624
Local:          +10.880997
--------------------------
Free energy:   -266.537108
Extrapolated:  -266.267296

Fermi level: -3.25835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53829    0.23566
  0   295     -3.42475    0.21019
  0   296     -3.37594    0.19105
  0   297     -3.27697    0.13660

  1   294     -3.64123    0.24468
  1   295     -3.56517    0.23889
  1   296     -3.48951    0.22746
  1   297     -3.37867    0.19227



Forces in eV/Ang:
  0 Cu    0.01447   -0.00088    0.03904
  1 Cu   -0.00241   -0.01211    0.03779
  2 Cu   -0.01134   -0.00000    0.03687
  3 Cu   -0.00052   -0.00199    0.04504
  4 Cu    0.05628   -0.01969   -0.07845
  5 Cu    0.01816   -0.02408   -0.00126
  6 Cu    0.00485    0.03794    0.05050
  7 Cu   -0.00429   -0.00476   -0.02460
  8 Cu   -0.00266   -0.00249    0.00130
  9 Cu   -0.00156   -0.00348   -0.00073
 10 Cu   -0.00281   -0.00202    0.00242
 11 Cu   -0.00324   -0.00389    0.00125
 12 Cu   -0.00990   -0.00418   -0.00004
 13 Cu   -0.00204   -0.00743   -0.00338
 14 Cu   -0.01040   -0.00520    0.00236
 15 Cu   -0.00521   -0.00181   -0.00231
 16 Cu    0.00477    0.00447    0.02607
 17 Cu    0.00279    0.01068    0.03189
 18 Cu   -0.00222    0.00020    0.05516
 19 Cu   -0.00068    0.01415    0.03924
 20 Cu    0.01271   -0.00532   -0.02654
 21 Cu    0.01615   -0.02393   -0.01730
 22 Cu   -0.00820   -0.01087   -0.05461
 23 Cu   -0.00018   -0.00406   -0.00016
 24 Cu   -0.00089   -0.00157    0.00018
 25 Cu   -0.00055   -0.00551   -0.00093
 26 Cu   -0.00286   -0.00166   -0.00036
 27 Cu   -0.00340   -0.00533   -0.00162
 28 Cu   -0.00357   -0.00327    0.00078
 29 Cu   -0.00498   -0.00634   -0.00054
 30 Cu   -0.00234   -0.00196    0.06327
 31 Cu    0.00319   -0.00680    0.03818
 32 Cu    0.02810    0.00365   -0.03549
 33 Cu   -0.01211   -0.02013   -0.08781
 34 Cu   -0.00030   -0.00333   -0.00029
 35 Cu   -0.00299   -0.00511    0.00079
 36 Cu   -0.01151    0.00046   -0.00633
 37 Cu   -0.00572   -0.00782    0.00696
 38 Cu   -0.00181   -0.00016    0.05594
 39 Cu   -0.00139    0.00575    0.05094
 40 Cu    0.01116    0.00722   -0.06540
 41 Cu    0.01409   -0.01309   -0.03377
 42 Cu    0.02772    0.01866   -0.04479
 43 Cu   -0.00323   -0.00449   -0.00144
 44 Cu   -0.00264   -0.00238   -0.00167
 45 Cu   -0.00301   -0.00164   -0.00061
 46 Cu   -0.00326    0.00175   -0.00634
 47 Cu   -0.00281   -0.00411    0.00229
 48 H     0.10998   -0.16689    0.02535
 49 H     0.25850    0.01738    0.61324
 50 H    -0.08338    0.00037    0.05323
 51 H     0.06943   -0.00742   -0.00021
 52 H    -0.08349    0.13720   -0.00270
 53 H     0.03377    0.05812   -0.00493
 54 H    -0.02768    0.04360   -0.20573
 55 H    -0.01806   -0.05479    0.00586
 56 H     0.01222   -0.02696    0.03558
 57 H    -0.00979    0.02448    0.00890
 58 H    -0.00301   -0.00109   -0.00022
 59 H     0.02969    0.00048   -0.00114
 60 H     0.02790    0.01823   -0.11117
 61 H     0.00408    0.00458   -0.00113
 62 H     0.00543    0.00557    0.03441
 63 H    -0.01255   -0.02834   -0.00300
 64 H     0.03340   -0.04593    0.01414
 65 O    -0.41121    0.17216   -0.65327
 66 O    -0.08793    0.02040    0.00687
 67 O     0.00833   -0.03131   -0.03778
 68 O     0.12407    0.04269    0.03121
 69 O     0.01841   -0.02983   -0.00337
 70 O    -0.05265   -0.02224    0.13458
 71 O    -0.00544   -0.11257    0.23280
 72 O    -0.02310    0.08044    0.00358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185176    1.477992   14.191290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472441    3.695286   14.174798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750752    1.476824   14.196239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023818    3.703903   14.215674    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346617    4.432350   16.274867    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059539    2.190668   16.288358    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790109    4.419005   16.355056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480459    2.189588   16.285410    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751978    5.919138   14.204283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037397    8.150524   14.190369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319714    5.923468   14.193174    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603531    8.154164   14.187661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613142    6.668219   16.272372    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333697    8.888600   16.285773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059377    6.669776   16.282530    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320031    1.473675   14.183679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622252    3.705832   14.199679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195572    4.422844   16.298470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614482    2.197505   16.269447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179873    5.925415   14.186946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465743    8.133616   14.200240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759108    8.875396   16.270676    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476583    6.646904   16.319613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192318    8.878270   16.268659    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291837    1.220420   20.050503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064509    2.075468   19.097051    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865405    2.073776   20.980521    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920550    4.257607   19.969863    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468234    4.558562   17.344562    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633906    3.568381   20.096011    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956142    4.674123   19.037242    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514684    1.284170   20.867097    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243269    3.428781   20.311002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433005    5.902919   20.799365    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719818    6.645034   20.962225    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799351    8.695808   20.046732    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005854    8.797393   19.034308    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593413    7.818832   20.452856    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969402    8.457050   18.978273    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685855    5.593419   20.440049    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601436    7.191757   20.573904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477233    2.099789   20.007174    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898414    4.215077   19.761206    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095846    8.676318   19.934212    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899933    2.133060   21.223244    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026234    6.778236   21.069171    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820230    8.711954   19.997460    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104658    4.464475   19.987217    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152701    6.400211   20.830040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:24  -5.34   +inf  -266.271693    3             
iter:   2  17:07:28  -5.49  -3.68  -266.271179    2             
iter:   3  17:08:33  -6.33  -3.79  -266.270552    2             
iter:   4  17:09:38  -5.58  -4.31  -266.270541    3             
iter:   5  17:10:43  -6.47  -4.37  -266.270393    2             
iter:   6  17:11:48  -6.89  -4.48  -266.270379    2             
iter:   7  17:12:53  -7.36  -4.76  -266.270379    2             
iter:   8  17:13:58  -7.85  -4.96  -266.270386    2             

Converged after 8 iterations.

Dipole moment: (28.650485, 30.208496, -1.135799) |e|*Ang

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

Kinetic:       -607.984753
Potential:     +456.055267
External:        +0.000000
XC:            -124.966493
Entropy (-ST):   -0.539588
Local:          +10.895387
--------------------------
Free energy:   -266.540180
Extrapolated:  -266.270386

Fermi level: -3.25856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53851    0.23566
  0   295     -3.42492    0.21018
  0   296     -3.37610    0.19103
  0   297     -3.27716    0.13659

  1   294     -3.64148    0.24468
  1   295     -3.56543    0.23890
  1   296     -3.48969    0.22745
  1   297     -3.37892    0.19229



Forces in eV/Ang:
  0 Cu    0.01467   -0.00030    0.03920
  1 Cu   -0.00214   -0.01217    0.03810
  2 Cu   -0.01173    0.00060    0.03711
  3 Cu   -0.00067   -0.00198    0.04539
  4 Cu    0.05615   -0.02006   -0.07719
  5 Cu    0.01823   -0.02358   -0.00017
  6 Cu    0.00483    0.03753    0.05114
  7 Cu   -0.00430   -0.00441   -0.02363
  8 Cu   -0.00190   -0.00262    0.00195
  9 Cu   -0.00144   -0.00320    0.00018
 10 Cu   -0.00320   -0.00226    0.00250
 11 Cu   -0.00354   -0.00377    0.00192
 12 Cu   -0.00982   -0.00492    0.00219
 13 Cu   -0.00235   -0.00741   -0.00341
 14 Cu   -0.00828   -0.00651    0.00409
 15 Cu   -0.00560   -0.00200    0.00145
 16 Cu    0.00489    0.00390    0.02620
 17 Cu    0.00263    0.01077    0.03181
 18 Cu   -0.00204   -0.00035    0.05528
 19 Cu   -0.00039    0.01420    0.03918
 20 Cu    0.01273   -0.00501   -0.02560
 21 Cu    0.01621   -0.02436   -0.01606
 22 Cu   -0.00819   -0.01128   -0.05357
 23 Cu   -0.00045   -0.00390    0.00088
 24 Cu   -0.00169   -0.00184    0.00074
 25 Cu   -0.00079   -0.00538   -0.00032
 26 Cu   -0.00256   -0.00207    0.00049
 27 Cu   -0.00355   -0.00563    0.00292
 28 Cu   -0.00370   -0.00268    0.00164
 29 Cu   -0.00482   -0.00624    0.00358
 30 Cu   -0.00215   -0.00139    0.06333
 31 Cu    0.00308   -0.00691    0.03849
 32 Cu    0.02802    0.00399   -0.03453
 33 Cu   -0.01198   -0.02041   -0.08662
 34 Cu   -0.00078   -0.00345    0.00096
 35 Cu   -0.00289   -0.00477    0.00158
 36 Cu   -0.01386   -0.00063   -0.00100
 37 Cu   -0.00513   -0.00779   -0.00176
 38 Cu   -0.00211   -0.00072    0.05608
 39 Cu   -0.00152    0.00582    0.05086
 40 Cu    0.01104    0.00752   -0.06405
 41 Cu    0.01418   -0.01264   -0.03230
 42 Cu    0.02764    0.01811   -0.04331
 43 Cu   -0.00281   -0.00446   -0.00068
 44 Cu   -0.00222   -0.00245   -0.00103
 45 Cu   -0.00228   -0.00056    0.00608
 46 Cu   -0.00336    0.00244   -0.00390
 47 Cu   -0.00368   -0.00284    0.00331
 48 H     0.08384   -0.12323    0.02162
 49 H     0.19747    0.01578    0.48115
 50 H    -0.06253   -0.00036    0.04860
 51 H     0.05466   -0.00622    0.00202
 52 H    -0.08426    0.13752   -0.00205
 53 H     0.02503    0.04122   -0.00266
 54 H    -0.01914    0.03248   -0.15552
 55 H    -0.01325   -0.04186    0.01117
 56 H     0.00894   -0.02149    0.03172
 57 H    -0.00743    0.01924    0.00672
 58 H    -0.00149   -0.00135   -0.00043
 59 H     0.02198    0.00032   -0.00119
 60 H     0.02144    0.01547   -0.08312
 61 H     0.00424    0.00345   -0.00123
 62 H     0.00486    0.00268    0.02438
 63 H    -0.00922   -0.02159   -0.00069
 64 H     0.02647   -0.03615    0.01046
 65 O    -0.32019    0.13218   -0.50781
 66 O    -0.06960    0.01533    0.00715
 67 O     0.00385   -0.01867   -0.02551
 68 O     0.09440    0.03174    0.03396
 69 O     0.01442   -0.02357   -0.00333
 70 O    -0.04135   -0.01517    0.10169
 71 O    -0.00725   -0.08727    0.17626
 72 O    -0.01701    0.06303    0.00384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185175    1.477999   14.191312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472433    3.695289   14.174797    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750734    1.476831   14.196257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023811    3.703896   14.215677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346589    4.432357   16.274881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059539    2.190663   16.288357    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790069    4.419022   16.355082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480445    2.189628   16.285461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751976    5.919126   14.204300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037392    8.150531   14.190368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319710    5.923454   14.193173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603515    8.154166   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613143    6.668208   16.272390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333679    8.888604   16.285781    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059349    6.669766   16.282541    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320025    1.473676   14.183691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622239    3.705816   14.199686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195544    4.422866   16.298478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614452    2.197493   16.269464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179863    5.925397   14.186962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465730    8.133634   14.200216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759098    8.875426   16.270685    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476566    6.646977   16.319552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192304    8.878296   16.268670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292357    1.219663   20.050634    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065757    2.075565   19.099911    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865014    2.073786   20.980688    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920871    4.257586   19.969772    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468183    4.558263   17.344569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634073    3.568643   20.095987    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955964    4.674350   19.036296    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514590    1.283915   20.867039    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243320    3.428662   20.311037    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432961    5.903033   20.799417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719802    6.645018   20.962222    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799486    8.695802   20.046724    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005979    8.797444   19.033789    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593438    7.818862   20.452847    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969429    8.457080   18.978429    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685796    5.593286   20.439997    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601590    7.191528   20.573971    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475319    2.100594   20.004110    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897985    4.215191   19.761116    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095879    8.676192   19.934050    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900487    2.133283   21.223250    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026314    6.778094   21.069152    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819980    8.711843   19.998075    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104628    4.463954   19.988281    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152584    6.400571   20.830058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:41  -5.13   +inf  -266.274382    3             
iter:   2  17:16:46  -6.57  -3.99  -266.274232    2             
iter:   3  17:17:51  -5.53  -4.08  -266.274095    3             
iter:   4  17:18:56  -6.37  -4.11  -266.273921    2             
iter:   5  17:20:01  -6.75  -4.20  -266.273842    2             
iter:   6  17:21:06  -6.37  -4.50  -266.273845    2             
iter:   7  17:22:11  -7.04  -4.60  -266.273846    2             
iter:   8  17:23:16  -7.55  -4.70  -266.273832    2             

Converged after 8 iterations.

Dipole moment: (28.635266, 30.206965, -1.135099) |e|*Ang

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

Kinetic:       -607.771015
Potential:     +455.884383
External:        +0.000000
XC:            -125.015721
Entropy (-ST):   -0.539572
Local:          +10.898307
--------------------------
Free energy:   -266.543618
Extrapolated:  -266.273832

Fermi level: -3.25744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53725    0.23564
  0   295     -3.42374    0.21016
  0   296     -3.37512    0.19109
  0   297     -3.27595    0.13653

  1   294     -3.64042    0.24469
  1   295     -3.56425    0.23889
  1   296     -3.48857    0.22745
  1   297     -3.37778    0.19228



Forces in eV/Ang:
  0 Cu    0.01440   -0.00024    0.04192
  1 Cu   -0.00262   -0.01218    0.04023
  2 Cu   -0.01119    0.00063    0.03971
  3 Cu   -0.00040   -0.00200    0.04761
  4 Cu    0.05585   -0.01947   -0.07789
  5 Cu    0.01846   -0.02437   -0.00074
  6 Cu    0.00454    0.03803    0.05085
  7 Cu   -0.00497   -0.00506   -0.02411
  8 Cu   -0.00272   -0.00290    0.00165
  9 Cu   -0.00151   -0.00261   -0.00183
 10 Cu   -0.00293   -0.00240    0.00106
 11 Cu   -0.00305   -0.00324    0.00149
 12 Cu   -0.00943   -0.00664    0.00223
 13 Cu   -0.00059   -0.00733   -0.00325
 14 Cu   -0.00703   -0.00774    0.00396
 15 Cu   -0.00669   -0.00248    0.00250
 16 Cu    0.00464    0.00379    0.02881
 17 Cu    0.00287    0.01079    0.03484
 18 Cu   -0.00233   -0.00040    0.05827
 19 Cu   -0.00089    0.01424    0.04240
 20 Cu    0.01238   -0.00556   -0.02532
 21 Cu    0.01537   -0.02365   -0.01590
 22 Cu   -0.00780   -0.01061   -0.05344
 23 Cu   -0.00038   -0.00360   -0.00231
 24 Cu   -0.00150   -0.00242   -0.00124
 25 Cu   -0.00103   -0.00527   -0.00212
 26 Cu   -0.00244   -0.00204   -0.00055
 27 Cu   -0.00441   -0.00505    0.00289
 28 Cu   -0.00271   -0.00100    0.00158
 29 Cu   -0.00358   -0.00600    0.00315
 30 Cu   -0.00243   -0.00136    0.06589
 31 Cu    0.00330   -0.00690    0.04051
 32 Cu    0.02844    0.00335   -0.03480
 33 Cu   -0.01139   -0.01993   -0.08724
 34 Cu   -0.00019   -0.00334    0.00179
 35 Cu   -0.00325   -0.00471    0.00169
 36 Cu   -0.01526   -0.00189    0.00037
 37 Cu   -0.00569   -0.00792   -0.00387
 38 Cu   -0.00157   -0.00075    0.05880
 39 Cu   -0.00127    0.00583    0.05432
 40 Cu    0.01189    0.00693   -0.06388
 41 Cu    0.01368   -0.01335   -0.03224
 42 Cu    0.02806    0.01896   -0.04326
 43 Cu   -0.00264   -0.00398   -0.00356
 44 Cu   -0.00244   -0.00331   -0.00365
 45 Cu   -0.00146    0.00064    0.00706
 46 Cu   -0.00373    0.00218   -0.00427
 47 Cu   -0.00548   -0.00113    0.00300
 48 H     0.03582   -0.05061    0.01017
 49 H     0.08369    0.00750    0.23145
 50 H    -0.02579   -0.00146    0.03769
 51 H     0.02666   -0.00529    0.00859
 52 H    -0.08457    0.13693   -0.00139
 53 H     0.00852    0.01549    0.00030
 54 H    -0.00486    0.01201   -0.06535
 55 H    -0.00277   -0.01911    0.02064
 56 H     0.00455   -0.01127    0.02465
 57 H    -0.00305    0.00855    0.00422
 58 H     0.00034   -0.00113   -0.00024
 59 H     0.01015    0.00022    0.00070
 60 H     0.01191    0.01118   -0.03193
 61 H     0.00286    0.00110   -0.00016
 62 H     0.00228   -0.00000    0.00941
 63 H    -0.00364   -0.01002    0.00435
 64 H     0.01279   -0.01735    0.00452
 65 O    -0.14765    0.05509   -0.23626
 66 O    -0.03421    0.00363    0.01026
 67 O     0.00019   -0.00509   -0.00821
 68 O     0.04267    0.01054    0.03453
 69 O     0.00771   -0.01125   -0.00148
 70 O    -0.01789   -0.00675    0.04612
 71 O    -0.00665   -0.03890    0.07781
 72 O    -0.00776    0.02976    0.00472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185170    1.478010   14.191347    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472421    3.695297   14.174789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750707    1.476841   14.196280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023802    3.703887   14.215681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346548    4.432363   16.274909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059545    2.190656   16.288357    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790014    4.419043   16.355125    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480418    2.189691   16.285552    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751972    5.919109   14.204317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037382    8.150539   14.190359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319704    5.923434   14.193167    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603491    8.154169   14.187661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613142    6.668192   16.272426    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333654    8.888618   16.285795    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059310    6.669751   16.282563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320017    1.473679   14.183715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622216    3.705792   14.199700    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195492    4.422895   16.298505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614402    2.197475   16.269470    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179847    5.925371   14.186978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465708    8.133660   14.200168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759085    8.875480   16.270713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476538    6.647095   16.319456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192273    8.878346   16.268687    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292961    1.218800   20.050792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067219    2.075685   19.103315    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864563    2.073798   20.980905    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921253    4.257559   19.969654    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468109    4.557770   17.344584    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634263    3.568937   20.095962    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955747    4.674617   19.035208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514488    1.283616   20.866988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243381    3.428520   20.311057    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432909    5.903167   20.799487    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719786    6.644993   20.962216    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799642    8.695791   20.046718    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006132    8.797505   19.033198    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593471    7.818898   20.452836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969461    8.457114   18.978605    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685728    5.593128   20.439936    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601772    7.191251   20.574050    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473066    2.101524   20.000484    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897466    4.215321   19.760982    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095910    8.676062   19.933876    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901127    2.133542   21.223263    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026409    6.777924   21.069129    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819689    8.711709   19.998793    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104580    4.463347   19.989515    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152443    6.400989   20.830091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:03  -4.93   +inf  -266.275587    3             
iter:   2  17:26:08  -6.21  -3.80  -266.275142    3             
iter:   3  17:27:13  -5.64  -3.96  -266.274900    3             
iter:   4  17:28:18  -5.93  -4.02  -266.274869    2             
iter:   5  17:29:23  -6.27  -3.90  -266.274526    2             
iter:   6  17:30:28  -6.27  -4.41  -266.274527    2             
iter:   7  17:31:33  -6.40  -4.48  -266.274582    2             
iter:   8  17:32:38  -7.44  -4.64  -266.274544    2             

Converged after 8 iterations.

Dipole moment: (28.616734, 30.202028, -1.133596) |e|*Ang

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

Kinetic:       -607.717511
Potential:     +455.866800
External:        +0.000000
XC:            -125.054356
Entropy (-ST):   -0.539518
Local:          +10.900282
--------------------------
Free energy:   -266.544303
Extrapolated:  -266.274544

Fermi level: -3.25695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53682    0.23565
  0   295     -3.42326    0.21016
  0   296     -3.37462    0.19109
  0   297     -3.27547    0.13654

  1   294     -3.63988    0.24468
  1   295     -3.56380    0.23889
  1   296     -3.48805    0.22745
  1   297     -3.37734    0.19230



Forces in eV/Ang:
  0 Cu    0.01492   -0.00105    0.03801
  1 Cu   -0.00162   -0.01200    0.03740
  2 Cu   -0.01234   -0.00016    0.03592
  3 Cu   -0.00097   -0.00186    0.04453
  4 Cu    0.05642   -0.02034   -0.07519
  5 Cu    0.01789   -0.02309    0.00168
  6 Cu    0.00516    0.03732    0.05264
  7 Cu   -0.00356   -0.00413   -0.02175
  8 Cu   -0.00153   -0.00219    0.00189
  9 Cu   -0.00165   -0.00400    0.00098
 10 Cu   -0.00323   -0.00210    0.00259
 11 Cu   -0.00354   -0.00447    0.00221
 12 Cu   -0.00955   -0.00456   -0.00051
 13 Cu   -0.00471   -0.00731   -0.00738
 14 Cu   -0.00799   -0.00678    0.00253
 15 Cu   -0.00496   -0.00214   -0.00032
 16 Cu    0.00518    0.00466    0.02501
 17 Cu    0.00236    0.01069    0.03021
 18 Cu   -0.00176    0.00036    0.05361
 19 Cu    0.00016    0.01409    0.03738
 20 Cu    0.01311   -0.00482   -0.02483
 21 Cu    0.01702   -0.02465   -0.01520
 22 Cu   -0.00855   -0.01158   -0.05261
 23 Cu   -0.00035   -0.00393    0.00143
 24 Cu   -0.00162   -0.00136    0.00111
 25 Cu   -0.00048   -0.00509   -0.00017
 26 Cu   -0.00279   -0.00198    0.00051
 27 Cu   -0.00364   -0.00592    0.00222
 28 Cu   -0.00469   -0.00393   -0.00168
 29 Cu   -0.00473   -0.00567    0.00301
 30 Cu   -0.00181   -0.00215    0.06227
 31 Cu    0.00285   -0.00675    0.03789
 32 Cu    0.02754    0.00424   -0.03280
 33 Cu   -0.01263   -0.02058   -0.08467
 34 Cu   -0.00108   -0.00344    0.00078
 35 Cu   -0.00271   -0.00493    0.00159
 36 Cu   -0.01388   -0.00040   -0.00094
 37 Cu   -0.00334   -0.00707   -0.00997
 38 Cu   -0.00266   -0.00004    0.05476
 39 Cu   -0.00182    0.00570    0.04880
 40 Cu    0.01006    0.00764   -0.06327
 41 Cu    0.01472   -0.01240   -0.03149
 42 Cu    0.02715    0.01773   -0.04264
 43 Cu   -0.00328   -0.00460   -0.00056
 44 Cu   -0.00192   -0.00167   -0.00048
 45 Cu   -0.00203   -0.00004    0.00642
 46 Cu   -0.00339    0.00204   -0.00378
 47 Cu   -0.00300   -0.00280    0.00068
 48 H    -0.01965    0.03175   -0.00431
 49 H    -0.05710   -0.00359   -0.07802
 50 H     0.01695   -0.00267    0.02476
 51 H    -0.00692   -0.00412    0.01655
 52 H    -0.08472    0.13649   -0.00116
 53 H    -0.01070   -0.01380    0.00359
 54 H     0.01150   -0.01133    0.03748
 55 H     0.00943    0.00700    0.03154
 56 H    -0.00072    0.00113    0.01620
 57 H     0.00225   -0.00421    0.00130
 58 H     0.00243   -0.00083    0.00003
 59 H    -0.00346   -0.00003    0.00295
 60 H     0.00091    0.00604    0.02671
 61 H     0.00123   -0.00172    0.00117
 62 H    -0.00047   -0.00300   -0.00676
 63 H     0.00276    0.00357    0.01025
 64 H    -0.00357    0.00502   -0.00253
 65 O     0.05940   -0.03104    0.09804
 66 O     0.00803   -0.01008    0.01317
 67 O    -0.00360    0.00950    0.01061
 68 O    -0.01677   -0.01349    0.03510
 69 O    -0.00006    0.00317    0.00079
 70 O     0.00935    0.00227   -0.01714
 71 O    -0.00529    0.01694   -0.03339
 72 O     0.00290   -0.00937    0.00571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185168    1.478027   14.191398    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472403    3.695303   14.174786    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750667    1.476857   14.196316    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023788    3.703871   14.215689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346491    4.432375   16.274937    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059540    2.190646   16.288340    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789939    4.419073   16.355180    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480385    2.189780   16.285674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751966    5.919084   14.204352    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037369    8.150553   14.190352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319696    5.923406   14.193164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603457    8.154174   14.187663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613141    6.668168   16.272478    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333613    8.888630   16.285802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059254    6.669732   16.282596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320002    1.473684   14.183748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622186    3.705758   14.199719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195420    4.422938   16.298546    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614342    2.197453   16.269438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179824    5.925334   14.187007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465681    8.133702   14.200109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759068    8.875557   16.270759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476499    6.647260   16.319327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192235    8.878415   16.268701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293430    1.218160   20.050922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068333    2.075785   19.106030    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864222    2.073807   20.981120    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921563    4.257530   19.969538    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468009    4.557062   17.344609    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634399    3.569144   20.095951    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955555    4.674832   19.034391    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514426    1.283376   20.866990    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243429    3.428404   20.311026    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432873    5.903269   20.799565    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719778    6.644959   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799767    8.695775   20.046724    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006269    8.797555   19.032772    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593508    7.818931   20.452828    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969488    8.457138   18.978736    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685677    5.593000   20.439888    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601919    7.191012   20.574112    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471298    2.102234   19.997628    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897023    4.215413   19.760811    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095924    8.675988   19.933767    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901616    2.133742   21.223285    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026489    6.777783   21.069112    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819465    8.711587   19.999363    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104519    4.462876   19.990474    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152318    6.401310   20.830143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:07  -4.75   +inf  -266.274339    3             
iter:   2  17:36:12  -5.99  -3.83  -266.273192    3             
iter:   3  17:37:17  -5.28  -3.97  -266.272644    3             
iter:   4  17:38:22  -5.78  -4.11  -266.272823    2             
iter:   5  17:39:27  -6.32  -3.97  -266.272464    2             
iter:   6  17:40:32  -6.08  -4.36  -266.272377    2             
iter:   7  17:41:37  -6.61  -4.58  -266.272393    2             
iter:   8  17:42:41  -7.50  -4.63  -266.272384    2             

Converged after 8 iterations.

Dipole moment: (28.601019, 30.197426, -1.133317) |e|*Ang

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

Kinetic:       -607.422332
Potential:     +455.629886
External:        +0.000000
XC:            -125.111108
Entropy (-ST):   -0.539561
Local:          +10.900952
--------------------------
Free energy:   -266.542164
Extrapolated:  -266.272384

Fermi level: -3.25583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53573    0.23565
  0   295     -3.42206    0.21014
  0   296     -3.37367    0.19116
  0   297     -3.27420    0.13645

  1   294     -3.63888    0.24469
  1   295     -3.56266    0.23889
  1   296     -3.48699    0.22746
  1   297     -3.37610    0.19225



Forces in eV/Ang:
  0 Cu    0.01428    0.00058    0.04322
  1 Cu   -0.00304   -0.01236    0.04097
  2 Cu   -0.01080    0.00137    0.04092
  3 Cu   -0.00014   -0.00212    0.04852
  4 Cu    0.05561   -0.01920   -0.07929
  5 Cu    0.01860   -0.02455   -0.00216
  6 Cu    0.00430    0.03818    0.04950
  7 Cu   -0.00551   -0.00517   -0.02530
  8 Cu   -0.00293   -0.00337    0.00168
  9 Cu   -0.00135   -0.00178   -0.00192
 10 Cu   -0.00289   -0.00263    0.00088
 11 Cu   -0.00308   -0.00244    0.00196
 12 Cu   -0.00954   -0.00564    0.00253
 13 Cu   -0.00144   -0.00694   -0.00316
 14 Cu   -0.00609   -0.00694    0.00360
 15 Cu   -0.00664   -0.00290    0.00283
 16 Cu    0.00450    0.00309    0.03009
 17 Cu    0.00295    0.01082    0.03653
 18 Cu   -0.00248   -0.00114    0.05988
 19 Cu   -0.00113    0.01435    0.04425
 20 Cu    0.01207   -0.00579   -0.02589
 21 Cu    0.01458   -0.02339   -0.01626
 22 Cu   -0.00745   -0.01045   -0.05398
 23 Cu   -0.00068   -0.00315   -0.00305
 24 Cu   -0.00177   -0.00338   -0.00111
 25 Cu   -0.00137   -0.00485   -0.00183
 26 Cu   -0.00195   -0.00252   -0.00006
 27 Cu   -0.00460   -0.00449    0.00362
 28 Cu   -0.00255   -0.00248    0.00193
 29 Cu   -0.00343   -0.00565    0.00386
 30 Cu   -0.00268   -0.00067    0.06693
 31 Cu    0.00346   -0.00700    0.04113
 32 Cu    0.02877    0.00328   -0.03593
 33 Cu   -0.01097   -0.01980   -0.08855
 34 Cu    0.00004   -0.00343    0.00229
 35 Cu   -0.00338   -0.00411    0.00221
 36 Cu   -0.01538   -0.00088    0.00093
 37 Cu   -0.00477   -0.00738   -0.00510
 38 Cu   -0.00129   -0.00145    0.06024
 39 Cu   -0.00111    0.00594    0.05636
 40 Cu    0.01253    0.00659   -0.06429
 41 Cu    0.01327   -0.01381   -0.03272
 42 Cu    0.02845    0.01942   -0.04363
 43 Cu   -0.00200   -0.00322   -0.00408
 44 Cu   -0.00244   -0.00429   -0.00376
 45 Cu   -0.00172   -0.00024    0.00799
 46 Cu   -0.00367    0.00201   -0.00315
 47 Cu   -0.00525   -0.00211    0.00342
 48 H    -0.06203    0.09238   -0.01782
 49 H    -0.17356   -0.01327   -0.33492
 50 H     0.04979   -0.00350    0.01420
 51 H    -0.03508   -0.00324    0.02336
 52 H    -0.08468    0.13540   -0.00021
 53 H    -0.02543   -0.03536    0.00573
 54 H     0.02349   -0.02956    0.11592
 55 H     0.01903    0.02667    0.03965
 56 H    -0.00480    0.01086    0.00935
 57 H     0.00665   -0.01474   -0.00098
 58 H     0.00416   -0.00049    0.00024
 59 H    -0.01383   -0.00021    0.00500
 60 H    -0.00728    0.00230    0.07168
 61 H    -0.00014   -0.00373    0.00214
 62 H    -0.00280   -0.00450   -0.01794
 63 H     0.00766    0.01421    0.01486
 64 H    -0.01688    0.02340   -0.00812
 65 O     0.21485   -0.09251    0.35419
 66 O     0.04087   -0.02050    0.01616
 67 O    -0.00746    0.02032    0.02241
 68 O    -0.05926   -0.03035    0.03535
 69 O    -0.00605    0.01404    0.00263
 70 O     0.02938    0.00844   -0.06182
 71 O    -0.00362    0.05687   -0.11159
 72 O     0.01062   -0.03889    0.00616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185167    1.478028   14.191400    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472402    3.695305   14.174785    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750665    1.476857   14.196317    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023788    3.703871   14.215689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346488    4.432376   16.274940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059541    2.190646   16.288340    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789936    4.419074   16.355184    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480382    2.189784   16.285682    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751966    5.919083   14.204351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037368    8.150553   14.190351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319695    5.923405   14.193163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603455    8.154174   14.187663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613140    6.668168   16.272482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333612    8.888631   16.285804    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059251    6.669731   16.282599    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320001    1.473684   14.183751    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622184    3.705757   14.199721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195415    4.422940   16.298549    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614338    2.197452   16.269435    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179823    5.925333   14.187007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465679    8.133703   14.200105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759067    8.875561   16.270764    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476497    6.647270   16.319320    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192232    8.878419   16.268703    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293391    1.218222   20.050911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068225    2.075777   19.105807    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864254    2.073806   20.981117    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921539    4.257530   19.969541    ( 0.0000,  0.0000,  0.0000)
  52 H      2.468003    4.557022   17.344611    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634383    3.569120   20.095954    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955563    4.674816   19.034468    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514437    1.283393   20.867003    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243425    3.428412   20.311014    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432877    5.903259   20.799565    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719781    6.644957   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799758    8.695774   20.046727    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006264    8.797552   19.032819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593508    7.818930   20.452829    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969486    8.457136   18.978725    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685682    5.593009   20.439892    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601907    7.191026   20.574107    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471441    2.102174   19.997861    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897048    4.215402   19.760805    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095920    8.676001   19.933782    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901574    2.133725   21.223287    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026484    6.777792   21.069113    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819484    8.711591   19.999321    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104517    4.462914   19.990399    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152324    6.401282   20.830147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:29  -4.90   +inf  -266.275651    2             
iter:   2  17:45:34  -5.30  -3.64  -266.274144    2             
iter:   3  17:46:39  -5.95  -3.77  -266.272993    2             
iter:   4  17:47:44  -5.68  -4.31  -266.272616    2             
iter:   5  17:48:49  -7.24  -5.11  -266.272622    2             
iter:   6  17:49:54  -7.88  -5.08  -266.272622    2             

Converged after 6 iterations.

Dipole moment: (28.602898, 30.195867, -1.131840) |e|*Ang

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

Kinetic:       -607.426107
Potential:     +455.639879
External:        +0.000000
XC:            -125.105613
Entropy (-ST):   -0.539538
Local:          +10.888989
--------------------------
Free energy:   -266.542391
Extrapolated:  -266.272622

Fermi level: -3.25547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53527    0.23564
  0   295     -3.42172    0.21014
  0   296     -3.37330    0.19116
  0   297     -3.27393    0.13651

  1   294     -3.63840    0.24468
  1   295     -3.56225    0.23889
  1   296     -3.48660    0.22745
  1   297     -3.37577    0.19227



Forces in eV/Ang:
  0 Cu    0.01494   -0.00013    0.03968
  1 Cu   -0.00175   -0.01226    0.03834
  2 Cu   -0.01214    0.00065    0.03740
  3 Cu   -0.00078   -0.00199    0.04577
  4 Cu    0.05620   -0.01997   -0.07738
  5 Cu    0.01810   -0.02351   -0.00028
  6 Cu    0.00488    0.03764    0.05042
  7 Cu   -0.00428   -0.00440   -0.02392
  8 Cu   -0.00146   -0.00285    0.00006
  9 Cu   -0.00128   -0.00250   -0.00099
 10 Cu   -0.00351   -0.00242    0.00086
 11 Cu   -0.00419   -0.00292    0.00089
 12 Cu   -0.01015   -0.00422   -0.00030
 13 Cu   -0.00324   -0.00659   -0.00531
 14 Cu   -0.00873   -0.00507    0.00089
 15 Cu   -0.00579   -0.00172   -0.00143
 16 Cu    0.00516    0.00385    0.02634
 17 Cu    0.00233    0.01069    0.03204
 18 Cu   -0.00182   -0.00045    0.05571
 19 Cu    0.00018    0.01425    0.03954
 20 Cu    0.01274   -0.00517   -0.02603
 21 Cu    0.01615   -0.02423   -0.01603
 22 Cu   -0.00818   -0.01124   -0.05384
 23 Cu   -0.00095   -0.00327   -0.00023
 24 Cu   -0.00238   -0.00285   -0.00038
 25 Cu   -0.00115   -0.00467   -0.00137
 26 Cu   -0.00199   -0.00282   -0.00076
 27 Cu   -0.00350   -0.00484   -0.00077
 28 Cu   -0.00345   -0.00434   -0.00022
 29 Cu   -0.00542   -0.00604   -0.00015
 30 Cu   -0.00202   -0.00138    0.06347
 31 Cu    0.00282   -0.00695    0.03853
 32 Cu    0.02800    0.00398   -0.03520
 33 Cu   -0.01216   -0.02034   -0.08713
 34 Cu   -0.00091   -0.00377   -0.00132
 35 Cu   -0.00251   -0.00383    0.00017
 36 Cu   -0.01255    0.00039   -0.00325
 37 Cu   -0.00404   -0.00718   -0.00232
 38 Cu   -0.00259   -0.00079    0.05637
 39 Cu   -0.00178    0.00586    0.05140
 40 Cu    0.01089    0.00719   -0.06407
 41 Cu    0.01421   -0.01299   -0.03208
 42 Cu    0.02761    0.01839   -0.04316
 43 Cu   -0.00204   -0.00366   -0.00217
 44 Cu   -0.00192   -0.00351   -0.00189
 45 Cu   -0.00302   -0.00221    0.00200
 46 Cu   -0.00299    0.00179   -0.00678
 47 Cu   -0.00320   -0.00407    0.00092
 48 H    -0.05920    0.08756   -0.01615
 49 H    -0.16370   -0.01466   -0.31613
 50 H     0.04686   -0.00348    0.01439
 51 H    -0.03355   -0.00369    0.02369
 52 H    -0.08416    0.13608   -0.00083
 53 H    -0.02455   -0.03227    0.00511
 54 H     0.02277   -0.02817    0.11029
 55 H     0.01843    0.02520    0.03871
 56 H    -0.00413    0.01083    0.00980
 57 H     0.00625   -0.01439   -0.00075
 58 H     0.00368   -0.00027    0.00046
 59 H    -0.01249    0.00000    0.00499
 60 H    -0.00615    0.00264    0.06841
 61 H    -0.00068   -0.00365    0.00262
 62 H    -0.00292   -0.00380   -0.01614
 63 H     0.00748    0.01326    0.01485
 64 H    -0.01631    0.02251   -0.00771
 65 O     0.22492   -0.09678    0.36877
 66 O     0.04499   -0.02302    0.01770
 67 O    -0.00448    0.01581    0.02159
 68 O    -0.05993   -0.03140    0.03305
 69 O    -0.00657    0.01505    0.00395
 70 O     0.03195    0.00714   -0.06306
 71 O    -0.00356    0.05957   -0.11591
 72 O     0.01070   -0.04106    0.00719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185167    1.478029   14.191405    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472401    3.695307   14.174783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750661    1.476858   14.196319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023786    3.703871   14.215690    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346481    4.432377   16.274944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059540    2.190646   16.288339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789929    4.419078   16.355188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480378    2.189794   16.285696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751964    5.919081   14.204353    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037365    8.150553   14.190349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319693    5.923403   14.193161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603452    8.154173   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613140    6.668166   16.272487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333608    8.888631   16.285805    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059245    6.669730   16.282601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320000    1.473684   14.183754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622180    3.705754   14.199722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195407    4.422945   16.298554    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614332    2.197450   16.269432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179822    5.925330   14.187008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465676    8.133706   14.200097    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759065    8.875568   16.270768    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476493    6.647288   16.319305    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192228    8.878426   16.268704    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293313    1.218342   20.050891    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068015    2.075761   19.105372    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864316    2.073804   20.981110    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921492    4.257529   19.969548    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467992    4.556943   17.344615    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634354    3.569076   20.095960    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955580    4.674785   19.034618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514459    1.283428   20.867028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243418    3.428428   20.310990    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432886    5.903239   20.799567    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719785    6.644954   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799740    8.695771   20.046733    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006253    8.797546   19.032909    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593508    7.818927   20.452832    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969482    8.457133   18.978703    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685692    5.593026   20.439901    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601884    7.191053   20.574098    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471735    2.102050   19.998337    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897102    4.215378   19.760794    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095912    8.676026   19.933812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901490    2.133691   21.223289    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026474    6.777811   21.069117    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819524    8.711598   19.999237    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104513    4.462993   19.990246    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152335    6.401224   20.830155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:37  -6.26   +inf  -266.273153    2             
iter:   2  17:52:42  -6.87  -4.35  -266.273110    2             
iter:   3  17:53:47  -7.52  -4.48  -266.273090    2             

Converged after 3 iterations.

Dipole moment: (28.608487, 30.194952, -1.132136) |e|*Ang

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

Kinetic:       -607.505888
Potential:     +455.709994
External:        +0.000000
XC:            -125.092230
Entropy (-ST):   -0.539563
Local:          +10.884816
--------------------------
Free energy:   -266.542872
Extrapolated:  -266.273090

Fermi level: -3.25540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53538    0.23567
  0   295     -3.42175    0.21018
  0   296     -3.37319    0.19114
  0   297     -3.27383    0.13649

  1   294     -3.63838    0.24469
  1   295     -3.56220    0.23889
  1   296     -3.48657    0.22746
  1   297     -3.37570    0.19226



Forces in eV/Ang:
  0 Cu    0.01327   -0.00096    0.03967
  1 Cu   -0.00440   -0.01201    0.03836
  2 Cu   -0.00935    0.00015    0.03761
  3 Cu    0.00032   -0.00215    0.04540
  4 Cu    0.05556   -0.01949   -0.07815
  5 Cu    0.01851   -0.02420   -0.00129
  6 Cu    0.00429    0.03796    0.05210
  7 Cu   -0.00538   -0.00493   -0.02328
  8 Cu   -0.00276   -0.00284    0.00212
  9 Cu   -0.00179   -0.00329    0.00042
 10 Cu   -0.00249   -0.00253    0.00270
 11 Cu   -0.00275   -0.00377    0.00258
 12 Cu   -0.00923   -0.00407   -0.00013
 13 Cu   -0.00376   -0.00725   -0.00586
 14 Cu   -0.00747   -0.00708    0.00259
 15 Cu   -0.00518   -0.00201    0.00039
 16 Cu    0.00373    0.00440    0.02725
 17 Cu    0.00390    0.01089    0.03320
 18 Cu   -0.00327    0.00008    0.05578
 19 Cu   -0.00282    0.01413    0.04036
 20 Cu    0.01211   -0.00539   -0.02486
 21 Cu    0.01478   -0.02381   -0.01628
 22 Cu   -0.00755   -0.01083   -0.05276
 23 Cu   -0.00004   -0.00359   -0.00034
 24 Cu   -0.00084   -0.00190    0.00142
 25 Cu   -0.00034   -0.00469    0.00044
 26 Cu   -0.00303   -0.00228    0.00138
 27 Cu   -0.00501   -0.00494    0.00194
 28 Cu   -0.00407   -0.00442   -0.00058
 29 Cu   -0.00273   -0.00501    0.00249
 30 Cu   -0.00313   -0.00173    0.06426
 31 Cu    0.00433   -0.00671    0.03891
 32 Cu    0.02870    0.00350   -0.03341
 33 Cu   -0.01093   -0.02010   -0.08659
 34 Cu   -0.00059   -0.00370    0.00214
 35 Cu   -0.00341   -0.00440    0.00247
 36 Cu   -0.01447   -0.00055   -0.00134
 37 Cu   -0.00399   -0.00700   -0.00697
 38 Cu    0.00024   -0.00033    0.05689
 39 Cu   -0.00037    0.00573    0.05171
 40 Cu    0.01228    0.00708   -0.06452
 41 Cu    0.01343   -0.01333   -0.03367
 42 Cu    0.02835    0.01889   -0.04472
 43 Cu   -0.00380   -0.00390   -0.00134
 44 Cu   -0.00237   -0.00240   -0.00131
 45 Cu   -0.00132   -0.00048    0.00597
 46 Cu   -0.00401    0.00267   -0.00431
 47 Cu   -0.00425   -0.00339    0.00175
 48 H    -0.05010    0.07625   -0.01112
 49 H    -0.14533   -0.01474   -0.27764
 50 H     0.04107   -0.00392    0.01710
 51 H    -0.03040   -0.00375    0.02253
 52 H    -0.08459    0.13547   -0.00070
 53 H    -0.02100   -0.02714    0.00436
 54 H     0.02144   -0.02454    0.09831
 55 H     0.01600    0.02171    0.03761
 56 H    -0.00395    0.00963    0.01049
 57 H     0.00586   -0.01305   -0.00093
 58 H     0.00352   -0.00025    0.00032
 59 H    -0.01022    0.00016    0.00408
 60 H    -0.00481    0.00318    0.06142
 61 H    -0.00063   -0.00359    0.00281
 62 H    -0.00232   -0.00364   -0.01405
 63 H     0.00688    0.01175    0.01411
 64 H    -0.01464    0.01993   -0.00730
 65 O     0.23013   -0.10221    0.37371
 66 O     0.04493   -0.02368    0.01668
 67 O    -0.00342    0.01487    0.02163
 68 O    -0.06184   -0.03289    0.03438
 69 O    -0.00659    0.01532    0.00353
 70 O     0.03276    0.00682   -0.06515
 71 O    -0.00280    0.06229   -0.11895
 72 O     0.01055   -0.04218    0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185166    1.478031   14.191412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472398    3.695310   14.174782    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750654    1.476860   14.196324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023783    3.703869   14.215691    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346472    4.432381   16.274948    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059539    2.190645   16.288335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789917    4.419084   16.355196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480372    2.189809   16.285716    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751963    5.919077   14.204357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037363    8.150553   14.190348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319692    5.923399   14.193161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603447    8.154173   14.187663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613138    6.668164   16.272495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333602    8.888631   16.285806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059237    6.669727   16.282605    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319998    1.473684   14.183760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622175    3.705750   14.199726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195394    4.422953   16.298561    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614323    2.197447   16.269425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179818    5.925325   14.187012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465671    8.133711   14.200086    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759062    8.875579   16.270775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476486    6.647315   16.319282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192220    8.878436   16.268706    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293205    1.218511   20.050864    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067716    2.075735   19.104755    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864403    2.073801   20.981102    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921425    4.257528   19.969557    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467975    4.556822   17.344622    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634312    3.569015   20.095968    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955603    4.674741   19.034833    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514489    1.283476   20.867065    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243408    3.428452   20.310955    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432898    5.903211   20.799569    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719790    6.644950   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799716    8.695768   20.046742    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006240    8.797537   19.033038    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593508    7.818923   20.452836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969477    8.457129   18.978672    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685706    5.593051   20.439914    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601851    7.191092   20.574083    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472186    2.101857   19.999065    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897185    4.215341   19.760777    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095903    8.676060   19.933856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901362    2.133639   21.223293    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026459    6.777840   21.069124    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819586    8.711607   19.999108    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104508    4.463114   19.990010    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152351    6.401135   20.830168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:31  -5.32   +inf  -266.275119    3             
iter:   2  17:59:36  -5.51  -3.73  -266.274446    3             
iter:   3  18:00:41  -6.32  -3.85  -266.273765    2             
iter:   4  18:01:46  -6.47  -4.59  -266.273660    2             
iter:   5  18:02:51  -6.78  -4.82  -266.273661    2             
iter:   6  18:03:55  -7.63  -4.95  -266.273658    2             

Converged after 6 iterations.

Dipole moment: (28.611302, 30.194605, -1.132170) |e|*Ang

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

Kinetic:       -607.472674
Potential:     +455.671858
External:        +0.000000
XC:            -125.089807
Entropy (-ST):   -0.539554
Local:          +10.886742
--------------------------
Free energy:   -266.543435
Extrapolated:  -266.273658

Fermi level: -3.25561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53544    0.23565
  0   295     -3.42194    0.21017
  0   296     -3.37344    0.19116
  0   297     -3.27405    0.13649

  1   294     -3.63852    0.24468
  1   295     -3.56237    0.23888
  1   296     -3.48675    0.22745
  1   297     -3.37590    0.19226



Forces in eV/Ang:
  0 Cu    0.01362   -0.00066    0.04006
  1 Cu   -0.00374   -0.01208    0.03863
  2 Cu   -0.00997    0.00045    0.03781
  3 Cu    0.00003   -0.00217    0.04579
  4 Cu    0.05584   -0.01961   -0.07828
  5 Cu    0.01826   -0.02401   -0.00117
  6 Cu    0.00446    0.03792    0.05158
  7 Cu   -0.00497   -0.00474   -0.02361
  8 Cu   -0.00244   -0.00274    0.00007
  9 Cu   -0.00177   -0.00309   -0.00140
 10 Cu   -0.00273   -0.00250    0.00097
 11 Cu   -0.00323   -0.00341    0.00077
 12 Cu   -0.00938   -0.00440   -0.00099
 13 Cu   -0.00293   -0.00698   -0.00535
 14 Cu   -0.00864   -0.00594    0.00140
 15 Cu   -0.00547   -0.00181   -0.00158
 16 Cu    0.00402    0.00406    0.02735
 17 Cu    0.00353    0.01089    0.03339
 18 Cu   -0.00293   -0.00019    0.05615
 19 Cu   -0.00224    0.01415    0.04064
 20 Cu    0.01230   -0.00525   -0.02510
 21 Cu    0.01522   -0.02402   -0.01645
 22 Cu   -0.00780   -0.01100   -0.05300
 23 Cu   -0.00013   -0.00354   -0.00144
 24 Cu   -0.00097   -0.00213   -0.00033
 25 Cu   -0.00031   -0.00443   -0.00123
 26 Cu   -0.00294   -0.00265   -0.00066
 27 Cu   -0.00465   -0.00477   -0.00104
 28 Cu   -0.00373   -0.00425   -0.00077
 29 Cu   -0.00336   -0.00532   -0.00036
 30 Cu   -0.00284   -0.00141    0.06437
 31 Cu    0.00395   -0.00683    0.03899
 32 Cu    0.02853    0.00367   -0.03406
 33 Cu   -0.01140   -0.02025   -0.08705
 34 Cu   -0.00068   -0.00392   -0.00083
 35 Cu   -0.00300   -0.00391    0.00035
 36 Cu   -0.01316   -0.00003   -0.00363
 37 Cu   -0.00465   -0.00709   -0.00201
 38 Cu   -0.00034   -0.00062    0.05710
 39 Cu   -0.00064    0.00576    0.05216
 40 Cu    0.01185    0.00720   -0.06459
 41 Cu    0.01366   -0.01324   -0.03365
 42 Cu    0.02816    0.01875   -0.04476
 43 Cu   -0.00372   -0.00383   -0.00274
 44 Cu   -0.00233   -0.00273   -0.00260
 45 Cu   -0.00181   -0.00132    0.00210
 46 Cu   -0.00379    0.00192   -0.00664
 47 Cu   -0.00413   -0.00377    0.00068
 48 H    -0.04118    0.06062   -0.01131
 49 H    -0.11561   -0.01102   -0.21009
 50 H     0.03304   -0.00312    0.01852
 51 H    -0.02384   -0.00410    0.02140
 52 H    -0.08425    0.13552   -0.00088
 53 H    -0.01827   -0.02240    0.00399
 54 H     0.01753   -0.02069    0.07761
 55 H     0.01438    0.01646    0.03512
 56 H    -0.00259    0.00711    0.01227
 57 H     0.00469   -0.01056    0.00016
 58 H     0.00310   -0.00028    0.00044
 59 H    -0.00803    0.00008    0.00432
 60 H    -0.00253    0.00433    0.04950
 61 H    -0.00025   -0.00274    0.00230
 62 H    -0.00199   -0.00259   -0.01003
 63 H     0.00547    0.00902    0.01303
 64 H    -0.01135    0.01571   -0.00552
 65 O     0.15698   -0.06979    0.25672
 66 O     0.03272   -0.01910    0.01710
 67 O    -0.00269    0.01011    0.01483
 68 O    -0.04121   -0.02350    0.03308
 69 O    -0.00441    0.01067    0.00326
 70 O     0.02342    0.00423   -0.04337
 71 O    -0.00387    0.04225   -0.08134
 72 O     0.00750   -0.02946    0.00662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185165    1.478034   14.191421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472394    3.695313   14.174780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750646    1.476863   14.196330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023781    3.703867   14.215692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346459    4.432385   16.274952    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059537    2.190644   16.288331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789901    4.419092   16.355205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480364    2.189829   16.285742    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751962    5.919073   14.204361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037360    8.150555   14.190346    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319690    5.923395   14.193160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603440    8.154172   14.187663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613136    6.668160   16.272503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333593    8.888630   16.285806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059226    6.669725   16.282609    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319994    1.473684   14.183766    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622168    3.705744   14.199729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195378    4.422964   16.298568    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614310    2.197443   16.269417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179813    5.925318   14.187016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465665    8.133718   14.200071    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759059    8.875594   16.270782    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476477    6.647353   16.319250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192211    8.878449   16.268708    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293071    1.218719   20.050831    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067351    2.075704   19.104006    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864510    2.073797   20.981093    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921341    4.257526   19.969568    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467952    4.556658   17.344630    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634260    3.568940   20.095978    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955630    4.674688   19.035097    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514528    1.283534   20.867111    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243397    3.428482   20.310909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432914    5.903176   20.799574    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719798    6.644944   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799686    8.695764   20.046753    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006224    8.797527   19.033197    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593507    7.818918   20.452841    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969470    8.457124   18.978635    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685723    5.593082   20.439929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601810    7.191138   20.574066    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472736    2.101621   19.999951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897287    4.215293   19.760755    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095893    8.676101   19.933910    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901206    2.133575   21.223298    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026440    6.777876   21.069133    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819663    8.711618   19.998952    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104501    4.463263   19.989722    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152371    6.401025   20.830185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:29  -5.51   +inf  -266.274712    2             
iter:   2  18:07:34  -6.10  -4.03  -266.274415    2             
iter:   3  18:08:39  -6.85  -4.08  -266.274244    2             
iter:   4  18:09:44  -5.89  -4.52  -266.274202    2             
iter:   5  18:10:49  -6.96  -4.65  -266.274153    2             
iter:   6  18:11:54  -7.46  -5.03  -266.274153    2             

Converged after 6 iterations.

Dipole moment: (28.616418, 30.194141, -1.133359) |e|*Ang

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

Kinetic:       -607.509268
Potential:     +455.696390
External:        +0.000000
XC:            -125.078603
Entropy (-ST):   -0.539558
Local:          +10.887108
--------------------------
Free energy:   -266.543932
Extrapolated:  -266.274153

Fermi level: -3.25612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53598    0.23565
  0   295     -3.42242    0.21016
  0   296     -3.37388    0.19113
  0   297     -3.27462    0.13653

  1   294     -3.63906    0.24469
  1   295     -3.56291    0.23889
  1   296     -3.48726    0.22746
  1   297     -3.37643    0.19227



Forces in eV/Ang:
  0 Cu    0.01492    0.00024    0.04130
  1 Cu   -0.00177   -0.01227    0.03950
  2 Cu   -0.01208    0.00113    0.03879
  3 Cu   -0.00077   -0.00206    0.04706
  4 Cu    0.05628   -0.01991   -0.07680
  5 Cu    0.01803   -0.02360    0.00033
  6 Cu    0.00476    0.03762    0.05098
  7 Cu   -0.00420   -0.00447   -0.02317
  8 Cu   -0.00161   -0.00308    0.00073
  9 Cu   -0.00130   -0.00231   -0.00019
 10 Cu   -0.00333   -0.00268    0.00150
 11 Cu   -0.00406   -0.00284    0.00134
 12 Cu   -0.00999   -0.00543    0.00292
 13 Cu   -0.00196   -0.00637   -0.00077
 14 Cu   -0.00788   -0.00541    0.00261
 15 Cu   -0.00615   -0.00192    0.00094
 16 Cu    0.00500    0.00335    0.02781
 17 Cu    0.00238    0.01084    0.03381
 18 Cu   -0.00181   -0.00082    0.05739
 19 Cu   -0.00003    0.01430    0.04146
 20 Cu    0.01266   -0.00503   -0.02496
 21 Cu    0.01605   -0.02430   -0.01521
 22 Cu   -0.00816   -0.01127   -0.05271
 23 Cu   -0.00090   -0.00319    0.00015
 24 Cu   -0.00227   -0.00296    0.00044
 25 Cu   -0.00097   -0.00446   -0.00067
 26 Cu   -0.00200   -0.00311    0.00007
 27 Cu   -0.00382   -0.00451    0.00075
 28 Cu   -0.00305   -0.00325    0.00320
 29 Cu   -0.00496   -0.00597    0.00136
 30 Cu   -0.00205   -0.00087    0.06469
 31 Cu    0.00281   -0.00701    0.03955
 32 Cu    0.02797    0.00390   -0.03434
 33 Cu   -0.01215   -0.02038   -0.08633
 34 Cu   -0.00089   -0.00392   -0.00052
 35 Cu   -0.00267   -0.00366    0.00068
 36 Cu   -0.01334   -0.00035   -0.00265
 37 Cu   -0.00500   -0.00729    0.00451
 38 Cu   -0.00243   -0.00125    0.05792
 39 Cu   -0.00162    0.00590    0.05345
 40 Cu    0.01095    0.00730   -0.06307
 41 Cu    0.01419   -0.01299   -0.03132
 42 Cu    0.02769    0.01845   -0.04240
 43 Cu   -0.00228   -0.00345   -0.00153
 44 Cu   -0.00195   -0.00342   -0.00112
 45 Cu   -0.00267   -0.00186    0.00361
 46 Cu   -0.00314    0.00192   -0.00585
 47 Cu   -0.00392   -0.00346    0.00387
 48 H    -0.02880    0.04217   -0.00811
 49 H    -0.08056   -0.00788   -0.13249
 50 H     0.02328   -0.00271    0.02130
 51 H    -0.01623   -0.00446    0.01961
 52 H    -0.08398    0.13540   -0.00080
 53 H    -0.01431   -0.01632    0.00327
 54 H     0.01343   -0.01529    0.05285
 55 H     0.01154    0.01010    0.03235
 56 H    -0.00137    0.00437    0.01403
 57 H     0.00338   -0.00763    0.00091
 58 H     0.00265   -0.00034    0.00044
 59 H    -0.00516    0.00015    0.00382
 60 H     0.00012    0.00563    0.03527
 61 H     0.00013   -0.00190    0.00195
 62 H    -0.00129   -0.00167   -0.00577
 63 H     0.00405    0.00584    0.01168
 64 H    -0.00753    0.01053   -0.00381
 65 O     0.10230   -0.04471    0.16926
 66 O     0.02350   -0.01633    0.01579
 67 O    -0.00112    0.00571    0.00923
 68 O    -0.02570   -0.01670    0.03263
 69 O    -0.00297    0.00707    0.00292
 70 O     0.01637    0.00233   -0.02799
 71 O    -0.00503    0.02740   -0.05410
 72 O     0.00533   -0.01996    0.00650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185164    1.478037   14.191433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472389    3.695317   14.174777    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750635    1.476866   14.196338    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023776    3.703865   14.215693    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346442    4.432390   16.274960    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059536    2.190643   16.288329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789880    4.419104   16.355218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480353    2.189856   16.285776    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751959    5.919067   14.204369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037356    8.150556   14.190344    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319688    5.923389   14.193159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603430    8.154171   14.187663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613134    6.668156   16.272514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333582    8.888630   16.285810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059211    6.669720   16.282614    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319990    1.473684   14.183773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622159    3.705737   14.199733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195358    4.422978   16.298577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614293    2.197439   16.269416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179807    5.925310   14.187022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465657    8.133728   14.200052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759054    8.875613   16.270791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476465    6.647401   16.319208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192199    8.878466   16.268713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292924    1.218952   20.050794    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066949    2.075669   19.103189    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864629    2.073793   20.981087    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921248    4.257523   19.969578    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467924    4.556446   17.344640    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634201    3.568856   20.095989    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955658    4.674629   19.035390    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514572    1.283597   20.867166    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243384    3.428515   20.310853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432931    5.903137   20.799581    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719806    6.644936   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799654    8.695759   20.046767    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006210    8.797516   19.033376    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593508    7.818914   20.452847    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969463    8.457120   18.978597    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685742    5.593115   20.439946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601765    7.191189   20.574047    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473340    2.101363   20.000922    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897401    4.215237   19.760724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095883    8.676144   19.933969    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901034    2.133506   21.223302    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026418    6.777915   21.069144    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819749    8.711627   19.998781    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104490    4.463426   19.989405    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152392    6.400902   20.830207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:41  -5.47   +inf  -266.276142    3             
iter:   2  18:14:46  -5.28  -3.60  -266.275594    2             
iter:   3  18:15:51  -6.16  -3.73  -266.274515    2             
iter:   4  18:16:55  -6.11  -4.43  -266.274477    3             
iter:   5  18:18:00  -7.25  -4.61  -266.274470    2             
iter:   6  18:19:05  -7.19  -4.58  -266.274456    2             
iter:   7  18:20:10  -7.25  -4.97  -266.274451    2             
iter:   8  18:21:15  -8.26  -5.00  -266.274451    2             

Converged after 8 iterations.

Dipole moment: (28.623390, 30.192647, -1.132118) |e|*Ang

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

Kinetic:       -607.558716
Potential:     +455.730911
External:        +0.000000
XC:            -125.065161
Entropy (-ST):   -0.539568
Local:          +10.888299
--------------------------
Free energy:   -266.544235
Extrapolated:  -266.274451

Fermi level: -3.25627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53617    0.23566
  0   295     -3.42258    0.21016
  0   296     -3.37405    0.19114
  0   297     -3.27474    0.13651

  1   294     -3.63914    0.24468
  1   295     -3.56307    0.23889
  1   296     -3.48743    0.22746
  1   297     -3.37655    0.19226



Forces in eV/Ang:
  0 Cu    0.01440   -0.00048    0.03767
  1 Cu   -0.00271   -0.01226    0.03658
  2 Cu   -0.01115    0.00027    0.03559
  3 Cu   -0.00033   -0.00208    0.04386
  4 Cu    0.05587   -0.02011   -0.07838
  5 Cu    0.01842   -0.02342   -0.00132
  6 Cu    0.00467    0.03767    0.05005
  7 Cu   -0.00493   -0.00441   -0.02454
  8 Cu   -0.00157   -0.00276   -0.00014
  9 Cu   -0.00140   -0.00279   -0.00146
 10 Cu   -0.00332   -0.00226    0.00061
 11 Cu   -0.00409   -0.00288    0.00107
 12 Cu   -0.01005   -0.00448   -0.00117
 13 Cu   -0.00215   -0.00658   -0.00571
 14 Cu   -0.00873   -0.00489   -0.00007
 15 Cu   -0.00609   -0.00179   -0.00275
 16 Cu    0.00472    0.00422    0.02461
 17 Cu    0.00287    0.01073    0.03018
 18 Cu   -0.00237   -0.00017    0.05358
 19 Cu   -0.00077    0.01426    0.03750
 20 Cu    0.01257   -0.00532   -0.02651
 21 Cu    0.01573   -0.02403   -0.01690
 22 Cu   -0.00790   -0.01105   -0.05445
 23 Cu   -0.00075   -0.00310   -0.00052
 24 Cu   -0.00204   -0.00289   -0.00028
 25 Cu   -0.00112   -0.00452   -0.00103
 26 Cu   -0.00222   -0.00279   -0.00048
 27 Cu   -0.00415   -0.00444   -0.00241
 28 Cu   -0.00298   -0.00405   -0.00081
 29 Cu   -0.00472   -0.00586   -0.00173
 30 Cu   -0.00245   -0.00168    0.06198
 31 Cu    0.00330   -0.00689    0.03698
 32 Cu    0.02830    0.00397   -0.03572
 33 Cu   -0.01166   -0.02034   -0.08790
 34 Cu   -0.00098   -0.00390   -0.00141
 35 Cu   -0.00249   -0.00367    0.00032
 36 Cu   -0.01243    0.00033   -0.00481
 37 Cu   -0.00488   -0.00719   -0.00131
 38 Cu   -0.00160   -0.00042    0.05453
 39 Cu   -0.00139    0.00582    0.04913
 40 Cu    0.01120    0.00701   -0.06504
 41 Cu    0.01403   -0.01302   -0.03322
 42 Cu    0.02773    0.01852   -0.04435
 43 Cu   -0.00231   -0.00356   -0.00231
 44 Cu   -0.00193   -0.00356   -0.00187
 45 Cu   -0.00274   -0.00223   -0.00025
 46 Cu   -0.00302    0.00123   -0.00779
 47 Cu   -0.00385   -0.00401   -0.00007
 48 H    -0.01331    0.01907   -0.00420
 49 H    -0.04381   -0.00466   -0.05120
 50 H     0.01203   -0.00247    0.02494
 51 H    -0.00833   -0.00453    0.01760
 52 H    -0.08397    0.13543   -0.00070
 53 H    -0.00861   -0.00781    0.00250
 54 H     0.00937   -0.00915    0.02656
 55 H     0.00811    0.00295    0.02950
 56 H    -0.00023    0.00110    0.01636
 57 H     0.00226   -0.00449    0.00152
 58 H     0.00227   -0.00039    0.00041
 59 H    -0.00135    0.00008    0.00321
 60 H     0.00275    0.00680    0.02019
 61 H     0.00070   -0.00123    0.00157
 62 H    -0.00040   -0.00105   -0.00137
 63 H     0.00225    0.00238    0.01004
 64 H    -0.00355    0.00505   -0.00207
 65 O     0.04405   -0.02267    0.07440
 66 O     0.01169   -0.01136    0.01634
 67 O    -0.00087    0.00257    0.00450
 68 O    -0.00981   -0.00985    0.03323
 69 O    -0.00077    0.00321    0.00198
 70 O     0.00848   -0.00007   -0.00984
 71 O    -0.00456    0.01215   -0.02247
 72 O     0.00229   -0.00950    0.00574

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.185164    1.478042   14.191446    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472383    3.695323   14.174774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750620    1.476871   14.196347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023770    3.703863   14.215694    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346421    4.432397   16.274968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059534    2.190642   16.288325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789852    4.419119   16.355231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480340    2.189889   16.285815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751956    5.919061   14.204378    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037349    8.150557   14.190340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319684    5.923382   14.193157    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603419    8.154169   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613132    6.668152   16.272524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333570    8.888630   16.285813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059192    6.669715   16.282617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319984    1.473683   14.183780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622148    3.705729   14.199738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195334    4.422996   16.298585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614272    2.197432   16.269415    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179799    5.925300   14.187030    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465648    8.133739   14.200030    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759047    8.875634   16.270797    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476451    6.647459   16.319153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192184    8.878486   16.268716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292777    1.219184   20.050757    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066546    2.075635   19.102389    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864749    2.073789   20.981088    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921153    4.257519   19.969586    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467890    4.556182   17.344653    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634140    3.568771   20.096001    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955681    4.674572   19.035687    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514619    1.283657   20.867225    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243371    3.428548   20.310789    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432950    5.903096   20.799591    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719816    6.644927   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799623    8.695752   20.046783    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006199    8.797506   19.033558    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593509    7.818911   20.452853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969456    8.457116   18.978561    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685762    5.593147   20.439964    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601720    7.191238   20.574028    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473938    2.101106   20.001883    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897514    4.215178   19.760686    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095873    8.676186   19.934028    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900864    2.133439   21.223306    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026396    6.777954   21.069156    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819836    8.711631   19.998614    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104476    4.463588   19.989090    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152411    6.400775   20.830233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:58  -5.58   +inf  -266.275382    3             
iter:   2  18:24:03  -5.69  -3.76  -266.274975    2             
iter:   3  18:25:08  -6.45  -3.93  -266.274570    2             
iter:   4  18:26:13  -6.34  -4.37  -266.274500    2             
iter:   5  18:27:18  -6.88  -4.63  -266.274517    2             
iter:   6  18:28:23  -7.27  -4.70  -266.274501    2             
iter:   7  18:29:28  -6.96  -5.02  -266.274498    2             
iter:   8  18:30:33  -8.24  -5.19  -266.274499    2             

Converged after 8 iterations.

Dipole moment: (28.630400, 30.191089, -1.133507) |e|*Ang

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

Kinetic:       -607.626808
Potential:     +455.784330
External:        +0.000000
XC:            -125.050352
Entropy (-ST):   -0.539566
Local:          +10.888114
--------------------------
Free energy:   -266.544282
Extrapolated:  -266.274499

Fermi level: -3.25656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53645    0.23565
  0   295     -3.42291    0.21018
  0   296     -3.37429    0.19112
  0   297     -3.27512    0.13657

  1   294     -3.63944    0.24468
  1   295     -3.56335    0.23889
  1   296     -3.48771    0.22746
  1   297     -3.37686    0.19226



Forces in eV/Ang:
  0 Cu    0.01473   -0.00003    0.04015
  1 Cu   -0.00185   -0.01216    0.03838
  2 Cu   -0.01196    0.00096    0.03762
  3 Cu   -0.00084   -0.00204    0.04581
  4 Cu    0.05635   -0.01961   -0.07724
  5 Cu    0.01785   -0.02379   -0.00023
  6 Cu    0.00476    0.03780    0.05085
  7 Cu   -0.00413   -0.00458   -0.02352
  8 Cu   -0.00170   -0.00298    0.00075
  9 Cu   -0.00134   -0.00252    0.00040
 10 Cu   -0.00326   -0.00265    0.00203
 11 Cu   -0.00409   -0.00305    0.00128
 12 Cu   -0.00994   -0.00428    0.00095
 13 Cu   -0.00396   -0.00642   -0.00292
 14 Cu   -0.00858   -0.00518    0.00231
 15 Cu   -0.00516   -0.00177   -0.00036
 16 Cu    0.00497    0.00353    0.02690
 17 Cu    0.00248    0.01078    0.03300
 18 Cu   -0.00188   -0.00057    0.05637
 19 Cu   -0.00024    0.01418    0.04059
 20 Cu    0.01261   -0.00513   -0.02550
 21 Cu    0.01596   -0.02428   -0.01580
 22 Cu   -0.00821   -0.01128   -0.05322
 23 Cu   -0.00089   -0.00336    0.00021
 24 Cu   -0.00224   -0.00266    0.00072
 25 Cu   -0.00082   -0.00444   -0.00057
 26 Cu   -0.00195   -0.00298    0.00002
 27 Cu   -0.00360   -0.00482    0.00054
 28 Cu   -0.00398   -0.00457    0.00117
 29 Cu   -0.00515   -0.00564    0.00126
 30 Cu   -0.00201   -0.00105    0.06365
 31 Cu    0.00295   -0.00697    0.03850
 32 Cu    0.02804    0.00378   -0.03445
 33 Cu   -0.01223   -0.02029   -0.08666
 34 Cu   -0.00090   -0.00391   -0.00093
 35 Cu   -0.00263   -0.00372    0.00049
 36 Cu   -0.01251    0.00035   -0.00351
 37 Cu   -0.00409   -0.00686    0.00148
 38 Cu   -0.00234   -0.00109    0.05685
 39 Cu   -0.00153    0.00583    0.05249
 40 Cu    0.01106    0.00728   -0.06377
 41 Cu    0.01410   -0.01321   -0.03221
 42 Cu    0.02782    0.01865   -0.04326
 43 Cu   -0.00251   -0.00351   -0.00139
 44 Cu   -0.00199   -0.00303   -0.00082
 45 Cu   -0.00295   -0.00204    0.00338
 46 Cu   -0.00317    0.00193   -0.00552
 47 Cu   -0.00272   -0.00426    0.00242
 48 H     0.00124   -0.00236   -0.00012
 49 H    -0.00743   -0.00179    0.02899
 50 H     0.00113   -0.00218    0.02831
 51 H     0.00002   -0.00483    0.01544
 52 H    -0.08384    0.13493   -0.00085
 53 H    -0.00362   -0.00022    0.00162
 54 H     0.00516   -0.00297   -0.00050
 55 H     0.00477   -0.00407    0.02652
 56 H     0.00097   -0.00195    0.01831
 57 H     0.00095   -0.00130    0.00218
 58 H     0.00178   -0.00044    0.00037
 59 H     0.00223    0.00012    0.00249
 60 H     0.00555    0.00813    0.00465
 61 H     0.00114   -0.00048    0.00123
 62 H     0.00046   -0.00031    0.00305
 63 H     0.00059   -0.00116    0.00846
 64 H     0.00054   -0.00061   -0.00033
 65 O    -0.00803    0.00014   -0.00883
 66 O     0.00176   -0.00820    0.01453
 67 O     0.00053   -0.00159   -0.00079
 68 O     0.00515   -0.00356    0.03313
 69 O     0.00101   -0.00027    0.00142
 70 O     0.00154   -0.00215    0.00557
 71 O    -0.00500   -0.00204    0.00511
 72 O    -0.00013    0.00003    0.00539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185164    1.478047   14.191462    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472376    3.695329   14.174771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750603    1.476876   14.196359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023762    3.703861   14.215695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346395    4.432405   16.274979    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059531    2.190642   16.288321    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789819    4.419138   16.355247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480325    2.189929   16.285862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751952    5.919053   14.204390    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037341    8.150559   14.190337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319680    5.923374   14.193156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603406    8.154166   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613130    6.668146   16.272537    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333553    8.888629   16.285818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059167    6.669709   16.282621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319977    1.473683   14.183787    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622136    3.705720   14.199742    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195307    4.423018   16.298594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614247    2.197425   16.269418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179791    5.925288   14.187040    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465637    8.133753   14.200004    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759038    8.875660   16.270805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476435    6.647529   16.319088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192168    8.878509   16.268720    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292649    1.219391   20.050725    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066185    2.075603   19.101700    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864856    2.073785   20.981099    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921066    4.257513   19.969589    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467850    4.555865   17.344668    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634084    3.568695   20.096013    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955694    4.674524   19.035954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514665    1.283706   20.867287    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243360    3.428577   20.310719    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432968    5.903057   20.799606    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719825    6.644916   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799598    8.695744   20.046800    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006195    8.797498   19.033726    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593513    7.818909   20.452860    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969450    8.457115   18.978533    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685780    5.593174   20.439979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601678    7.191278   20.574011    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474469    2.100876   20.002734    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897615    4.215119   19.760637    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095865    8.676223   19.934081    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900712    2.133381   21.223311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026376    6.777988   21.069168    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819916    8.711630   19.998469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104458    4.463733   19.988810    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152425    6.400656   20.830262    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:16  -5.52   +inf  -266.275011    3             
iter:   2  18:33:21  -5.85  -3.87  -266.274728    2             
iter:   3  18:34:26  -6.59  -4.00  -266.274403    2             
iter:   4  18:35:31  -5.94  -4.50  -266.274350    2             
iter:   5  18:36:36  -7.28  -4.69  -266.274345    2             
iter:   6  18:37:41  -7.17  -4.73  -266.274325    2             
iter:   7  18:38:46  -7.20  -5.05  -266.274319    2             
iter:   8  18:39:50  -7.96  -5.20  -266.274319    2             

Converged after 8 iterations.

Dipole moment: (28.636312, 30.189821, -1.133023) |e|*Ang

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

Kinetic:       -607.646409
Potential:     +455.794563
External:        +0.000000
XC:            -125.041304
Entropy (-ST):   -0.539578
Local:          +10.888621
--------------------------
Free energy:   -266.544108
Extrapolated:  -266.274319

Fermi level: -3.25672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53661    0.23565
  0   295     -3.42304    0.21017
  0   296     -3.37447    0.19112
  0   297     -3.27522    0.13653

  1   294     -3.63958    0.24468
  1   295     -3.56351    0.23889
  1   296     -3.48789    0.22746
  1   297     -3.37701    0.19226



Forces in eV/Ang:
  0 Cu    0.01451   -0.00033    0.03838
  1 Cu   -0.00260   -0.01229    0.03742
  2 Cu   -0.01130    0.00041    0.03643
  3 Cu   -0.00037   -0.00208    0.04467
  4 Cu    0.05587   -0.02025   -0.07806
  5 Cu    0.01842   -0.02319   -0.00112
  6 Cu    0.00471    0.03756    0.05016
  7 Cu   -0.00489   -0.00429   -0.02431
  8 Cu   -0.00161   -0.00270    0.00004
  9 Cu   -0.00142   -0.00289   -0.00116
 10 Cu   -0.00326   -0.00212    0.00090
 11 Cu   -0.00407   -0.00289    0.00134
 12 Cu   -0.01002   -0.00490    0.00034
 13 Cu   -0.00172   -0.00642   -0.00388
 14 Cu   -0.00817   -0.00503    0.00067
 15 Cu   -0.00629   -0.00189   -0.00166
 16 Cu    0.00476    0.00410    0.02541
 17 Cu    0.00279    0.01075    0.03090
 18 Cu   -0.00230   -0.00030    0.05430
 19 Cu   -0.00062    0.01430    0.03816
 20 Cu    0.01262   -0.00529   -0.02624
 21 Cu    0.01582   -0.02410   -0.01659
 22 Cu   -0.00791   -0.01113   -0.05420
 23 Cu   -0.00075   -0.00302   -0.00038
 24 Cu   -0.00208   -0.00294    0.00010
 25 Cu   -0.00117   -0.00454   -0.00067
 26 Cu   -0.00214   -0.00276   -0.00009
 27 Cu   -0.00433   -0.00423   -0.00141
 28 Cu   -0.00271   -0.00367    0.00079
 29 Cu   -0.00461   -0.00578   -0.00061
 30 Cu   -0.00240   -0.00157    0.06284
 31 Cu    0.00323   -0.00692    0.03788
 32 Cu    0.02825    0.00408   -0.03548
 33 Cu   -0.01174   -0.02043   -0.08762
 34 Cu   -0.00099   -0.00388   -0.00125
 35 Cu   -0.00247   -0.00366    0.00054
 36 Cu   -0.01285   -0.00004   -0.00433
 37 Cu   -0.00515   -0.00712    0.00086
 38 Cu   -0.00172   -0.00054    0.05531
 39 Cu   -0.00145    0.00583    0.04976
 40 Cu    0.01100    0.00698   -0.06470
 41 Cu    0.01414   -0.01296   -0.03281
 42 Cu    0.02763    0.01842   -0.04388
 43 Cu   -0.00227   -0.00347   -0.00218
 44 Cu   -0.00190   -0.00358   -0.00141
 45 Cu   -0.00275   -0.00208    0.00071
 46 Cu   -0.00296    0.00109   -0.00664
 47 Cu   -0.00404   -0.00371    0.00139
 48 H     0.01445   -0.02192    0.00341
 49 H     0.02401    0.00075    0.09809
 50 H    -0.00857   -0.00195    0.03140
 51 H     0.00744   -0.00506    0.01362
 52 H    -0.08388    0.13471   -0.00030
 53 H     0.00093    0.00665    0.00087
 54 H     0.00127    0.00251   -0.02448
 55 H     0.00180   -0.01030    0.02398
 56 H     0.00214   -0.00494    0.02034
 57 H    -0.00023    0.00160    0.00280
 58 H     0.00136   -0.00049    0.00037
 59 H     0.00542    0.00014    0.00193
 60 H     0.00806    0.00930   -0.00887
 61 H     0.00152    0.00018    0.00094
 62 H     0.00111    0.00034    0.00666
 63 H    -0.00090   -0.00433    0.00706
 64 H     0.00425   -0.00568    0.00130
 65 O    -0.05497    0.02036   -0.08336
 66 O    -0.00768   -0.00469    0.01490
 67 O     0.00128   -0.00473   -0.00476
 68 O     0.01855    0.00214    0.03340
 69 O     0.00266   -0.00353    0.00088
 70 O    -0.00486   -0.00397    0.02043
 71 O    -0.00517   -0.01506    0.03114
 72 O    -0.00243    0.00883    0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185164    1.478054   14.191481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472367    3.695337   14.174767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750581    1.476882   14.196373    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023751    3.703857   14.215697    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346362    4.432415   16.274992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059529    2.190641   16.288317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789777    4.419163   16.355266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480304    2.189979   16.285921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751947    5.919043   14.204406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037331    8.150560   14.190333    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319674    5.923364   14.193154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603390    8.154163   14.187662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613128    6.668139   16.272551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333534    8.888628   16.285824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059136    6.669700   16.282625    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319967    1.473682   14.183795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622120    3.705708   14.199748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195272    4.423047   16.298604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614214    2.197417   16.269424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179781    5.925273   14.187053    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465623    8.133770   14.199972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759025    8.875692   16.270811    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476415    6.647618   16.319005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192147    8.878539   16.268725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292546    1.219566   20.050700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065877    2.075575   19.101155    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864947    2.073782   20.981127    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920989    4.257504   19.969584    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467799    4.555459   17.344688    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634034    3.568630   20.096024    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955694    4.674487   19.036183    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514709    1.283739   20.867354    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243351    3.428602   20.310638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432985    5.903020   20.799628    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719836    6.644901   20.962209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799580    8.695734   20.046819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006201    8.797493   19.033877    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593519    7.818910   20.452867    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969445    8.457117   18.978516    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685796    5.593194   20.439993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601642    7.191306   20.573996    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474918    2.100679   20.003452    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897700    4.215059   19.760572    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095860    8.676254   19.934127    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900583    2.133335   21.223318    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026358    6.778016   21.069182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819987    8.711619   19.998354    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104434    4.463856   19.988576    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152432    6.400545   20.830299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:34  -5.62   +inf  -266.274521    3             
iter:   2  18:42:39  -6.15  -4.00  -266.274246    2             
iter:   3  18:43:44  -6.83  -4.14  -266.274091    2             
iter:   4  18:44:49  -6.33  -4.55  -266.274013    2             
iter:   5  18:45:54  -6.84  -4.78  -266.274035    2             
iter:   6  18:46:58  -7.34  -4.97  -266.274019    2             
iter:   7  18:48:03  -7.10  -5.11  -266.274016    2             
iter:   8  18:49:08  -8.42  -5.32  -266.274016    2             

Converged after 8 iterations.

Dipole moment: (28.642417, 30.187491, -1.133724) |e|*Ang

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

Kinetic:       -607.688428
Potential:     +455.826717
External:        +0.000000
XC:            -125.031526
Entropy (-ST):   -0.539572
Local:          +10.889007
--------------------------
Free energy:   -266.543803
Extrapolated:  -266.274016

Fermi level: -3.25687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53673    0.23565
  0   295     -3.42323    0.21018
  0   296     -3.37459    0.19111
  0   297     -3.27544    0.13657

  1   294     -3.63971    0.24468
  1   295     -3.56364    0.23889
  1   296     -3.48803    0.22746
  1   297     -3.37716    0.19226



Forces in eV/Ang:
  0 Cu    0.01459   -0.00025    0.03973
  1 Cu   -0.00211   -0.01215    0.03811
  2 Cu   -0.01168    0.00072    0.03729
  3 Cu   -0.00070   -0.00204    0.04547
  4 Cu    0.05621   -0.01965   -0.07740
  5 Cu    0.01797   -0.02374   -0.00047
  6 Cu    0.00469    0.03784    0.05086
  7 Cu   -0.00440   -0.00461   -0.02355
  8 Cu   -0.00188   -0.00288    0.00053
  9 Cu   -0.00142   -0.00278   -0.00004
 10 Cu   -0.00311   -0.00250    0.00170
 11 Cu   -0.00398   -0.00311    0.00122
 12 Cu   -0.00979   -0.00482    0.00049
 13 Cu   -0.00327   -0.00634   -0.00317
 14 Cu   -0.00822   -0.00535    0.00184
 15 Cu   -0.00544   -0.00190   -0.00097
 16 Cu    0.00487    0.00378    0.02654
 17 Cu    0.00264    0.01076    0.03256
 18 Cu   -0.00205   -0.00036    0.05593
 19 Cu   -0.00049    0.01418    0.04010
 20 Cu    0.01253   -0.00524   -0.02560
 21 Cu    0.01578   -0.02416   -0.01598
 22 Cu   -0.00809   -0.01118   -0.05337
 23 Cu   -0.00079   -0.00326   -0.00046
 24 Cu   -0.00209   -0.00261    0.00049
 25 Cu   -0.00086   -0.00439   -0.00070
 26 Cu   -0.00199   -0.00280   -0.00009
 27 Cu   -0.00405   -0.00449   -0.00011
 28 Cu   -0.00361   -0.00408    0.00084
 29 Cu   -0.00464   -0.00546    0.00064
 30 Cu   -0.00214   -0.00128    0.06343
 31 Cu    0.00309   -0.00692    0.03828
 32 Cu    0.02816    0.00375   -0.03442
 33 Cu   -0.01207   -0.02027   -0.08673
 34 Cu   -0.00086   -0.00389   -0.00102
 35 Cu   -0.00266   -0.00376    0.00046
 36 Cu   -0.01269   -0.00004   -0.00402
 37 Cu   -0.00451   -0.00682    0.00129
 38 Cu   -0.00206   -0.00083    0.05646
 39 Cu   -0.00144    0.00579    0.05196
 40 Cu    0.01112    0.00712   -0.06401
 41 Cu    0.01406   -0.01329   -0.03249
 42 Cu    0.02785    0.01876   -0.04352
 43 Cu   -0.00261   -0.00340   -0.00197
 44 Cu   -0.00200   -0.00303   -0.00109
 45 Cu   -0.00274   -0.00175    0.00257
 46 Cu   -0.00322    0.00155   -0.00577
 47 Cu   -0.00322   -0.00383    0.00187
 48 H     0.02539   -0.03813    0.00634
 49 H     0.04989    0.00285    0.15525
 50 H    -0.01664   -0.00173    0.03393
 51 H     0.01410   -0.00530    0.01187
 52 H    -0.08380    0.13400   -0.00048
 53 H     0.00463    0.01224    0.00022
 54 H    -0.00197    0.00721   -0.04518
 55 H    -0.00066   -0.01548    0.02180
 56 H     0.00314   -0.00752    0.02199
 57 H    -0.00127    0.00414    0.00334
 58 H     0.00094   -0.00054    0.00036
 59 H     0.00809    0.00015    0.00139
 60 H     0.01015    0.01031   -0.02068
 61 H     0.00185    0.00072    0.00068
 62 H     0.00172    0.00079    0.00963
 63 H    -0.00222   -0.00713    0.00579
 64 H     0.00745   -0.01012    0.00269
 65 O    -0.09433    0.03847   -0.14493
 66 O    -0.01600   -0.00181    0.01394
 67 O     0.00226   -0.00761   -0.00832
 68 O     0.03000    0.00695    0.03343
 69 O     0.00413   -0.00635    0.00039
 70 O    -0.01037   -0.00545    0.03257
 71 O    -0.00534   -0.02620    0.05308
 72 O    -0.00437    0.01651    0.00460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.185164    1.478063   14.191505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472356    3.695347   14.174762    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750554    1.476891   14.196391    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023738    3.703853   14.215698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346321    4.432427   16.275008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059525    2.190642   16.288314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789725    4.419194   16.355290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480280    2.190042   16.285993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751940    5.919031   14.204426    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037318    8.150563   14.190329    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319667    5.923351   14.193153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603371    8.154160   14.187661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613124    6.668131   16.272569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333509    8.888626   16.285832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059096    6.669690   16.282630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319956    1.473681   14.183804    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622101    3.705693   14.199754    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195230    4.423082   16.298615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614174    2.197406   16.269433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179769    5.925255   14.187069    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465605    8.133792   14.199933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759010    8.875732   16.270819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476390    6.647727   16.318902    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192122    8.878576   16.268732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292489    1.219678   20.050687    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065668    2.075555   19.100861    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865009    2.073779   20.981179    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920935    4.257492   19.969568    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467737    4.554956   17.344713    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633995    3.568585   20.096034    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955673    4.674471   19.036339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514749    1.283747   20.867423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243346    3.428617   20.310548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433001    5.902991   20.799659    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719846    6.644882   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799576    8.695722   20.046840    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006222    8.797493   19.033990    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593528    7.818915   20.452874    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969444    8.457123   18.978515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685807    5.593201   20.440002    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601618    7.191313   20.573987    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475212    2.100548   20.003927    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897754    4.215002   19.760488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095859    8.676273   19.934160    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900497    2.133309   21.223326    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026345    6.778033   21.069196    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820040    8.711595   19.998292    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104403    4.463937   19.988426    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152428    6.400456   20.830342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:51  -5.87   +inf  -266.273967    2             
iter:   2  18:51:56  -6.43  -4.18  -266.273862    2             
iter:   3  18:53:01  -7.12  -4.27  -266.273766    2             
iter:   4  18:54:06  -6.20  -4.78  -266.273744    2             
iter:   5  18:55:11  -7.68  -4.94  -266.273735    2             

Converged after 5 iterations.

Dipole moment: (28.647979, 30.184872, -1.133940) |e|*Ang

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

Kinetic:       -607.732804
Potential:     +455.863415
External:        +0.000000
XC:            -125.023567
Entropy (-ST):   -0.539568
Local:          +10.889005
--------------------------
Free energy:   -266.543519
Extrapolated:  -266.273735

Fermi level: -3.25682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53662    0.23564
  0   295     -3.42319    0.21018
  0   296     -3.37455    0.19112
  0   297     -3.27540    0.13658

  1   294     -3.63964    0.24468
  1   295     -3.56355    0.23888
  1   296     -3.48798    0.22746
  1   297     -3.37711    0.19226



Forces in eV/Ang:
  0 Cu    0.01455   -0.00030    0.04040
  1 Cu   -0.00223   -0.01211    0.03878
  2 Cu   -0.01157    0.00068    0.03802
  3 Cu   -0.00067   -0.00201    0.04608
  4 Cu    0.05613   -0.01962   -0.07707
  5 Cu    0.01799   -0.02375   -0.00025
  6 Cu    0.00465    0.03786    0.05131
  7 Cu   -0.00449   -0.00463   -0.02318
  8 Cu   -0.00218   -0.00294    0.00040
  9 Cu   -0.00145   -0.00282   -0.00011
 10 Cu   -0.00282   -0.00253    0.00149
 11 Cu   -0.00373   -0.00315    0.00122
 12 Cu   -0.00951   -0.00490    0.00047
 13 Cu   -0.00325   -0.00630   -0.00342
 14 Cu   -0.00747   -0.00631    0.00172
 15 Cu   -0.00544   -0.00156   -0.00046
 16 Cu    0.00482    0.00383    0.02728
 17 Cu    0.00269    0.01075    0.03320
 18 Cu   -0.00212   -0.00032    0.05664
 19 Cu   -0.00059    0.01417    0.04076
 20 Cu    0.01248   -0.00527   -0.02528
 21 Cu    0.01569   -0.02417   -0.01567
 22 Cu   -0.00805   -0.01119   -0.05301
 23 Cu   -0.00073   -0.00317   -0.00087
 24 Cu   -0.00198   -0.00252    0.00048
 25 Cu   -0.00080   -0.00444   -0.00065
 26 Cu   -0.00189   -0.00263    0.00002
 27 Cu   -0.00438   -0.00436    0.00027
 28 Cu   -0.00352   -0.00393    0.00065
 29 Cu   -0.00411   -0.00517    0.00113
 30 Cu   -0.00220   -0.00134    0.06417
 31 Cu    0.00316   -0.00688    0.03899
 32 Cu    0.02821    0.00375   -0.03391
 33 Cu   -0.01198   -0.02025   -0.08633
 34 Cu   -0.00074   -0.00383   -0.00073
 35 Cu   -0.00280   -0.00378    0.00053
 36 Cu   -0.01297   -0.00093   -0.00351
 37 Cu   -0.00437   -0.00665   -0.00032
 38 Cu   -0.00195   -0.00080    0.05718
 39 Cu   -0.00138    0.00577    0.05258
 40 Cu    0.01117    0.00709   -0.06375
 41 Cu    0.01402   -0.01331   -0.03227
 42 Cu    0.02788    0.01873   -0.04325
 43 Cu   -0.00265   -0.00323   -0.00228
 44 Cu   -0.00200   -0.00311   -0.00100
 45 Cu   -0.00248   -0.00166    0.00327
 46 Cu   -0.00329    0.00196   -0.00542
 47 Cu   -0.00337   -0.00379    0.00185
 48 H     0.03318   -0.04878    0.00940
 49 H     0.06534    0.00360    0.18909
 50 H    -0.02180   -0.00183    0.03615
 51 H     0.01848   -0.00553    0.01044
 52 H    -0.08402    0.13261   -0.00004
 53 H     0.00730    0.01620   -0.00034
 54 H    -0.00402    0.01052   -0.05818
 55 H    -0.00247   -0.01881    0.02073
 56 H     0.00376   -0.00934    0.02286
 57 H    -0.00192    0.00575    0.00360
 58 H     0.00069   -0.00060    0.00037
 59 H     0.01001    0.00014    0.00085
 60 H     0.01158    0.01094   -0.02789
 61 H     0.00204    0.00101    0.00062
 62 H     0.00213    0.00092    0.01106
 63 H    -0.00298   -0.00902    0.00495
 64 H     0.00950   -0.01314    0.00350
 65 O    -0.10813    0.04412   -0.16549
 66 O    -0.01897   -0.00179    0.01292
 67 O     0.00273   -0.00898   -0.00943
 68 O     0.03451    0.00783    0.03491
 69 O     0.00448   -0.00757    0.00052
 70 O    -0.01192   -0.00609    0.03692
 71 O    -0.00571   -0.02952    0.06095
 72 O    -0.00539    0.01904    0.00432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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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     1.185164    1.478074   14.191534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472342    3.695359   14.174758    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750521    1.476901   14.196413    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023721    3.703848   14.215700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346272    4.432442   16.275028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059518    2.190642   16.288310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789662    4.419231   16.355320    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480250    2.190120   16.286082    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751932    5.919016   14.204449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037302    8.150566   14.190324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319659    5.923336   14.193151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603347    8.154155   14.187661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613120    6.668121   16.272592    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333479    8.888624   16.285841    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059049    6.669679   16.282637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319941    1.473679   14.183816    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622078    3.705675   14.199762    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195178    4.423123   16.298628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614126    2.197394   16.269444    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179753    5.925233   14.187088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465584    8.133819   14.199886    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758991    8.875780   16.270831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476360    6.647861   16.318778    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192092    8.878621   16.268741    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292497    1.219699   20.050695    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065600    2.075544   19.100916    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865025    2.073777   20.981261    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920913    4.257476   19.969536    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467659    4.554340   17.344745    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633975    3.568573   20.096041    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955624    4.674485   19.036385    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514779    1.283719   20.867492    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243347    3.428618   20.310449    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433013    5.902972   20.799700    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719857    6.644859   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799589    8.695707   20.046861    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006264    8.797501   19.034046    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593542    7.818925   20.452882    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969446    8.457134   18.978535    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685813    5.593191   20.440004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601610    7.191291   20.573986    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475306    2.100503   20.004083    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897768    4.214950   19.760380    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095863    8.676276   19.934176    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900470    2.133309   21.223339    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026338    6.778035   21.069210    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820070    8.711555   19.998297    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104363    4.463964   19.988388    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152409    6.400397   20.830392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:48  -5.74   +inf  -266.274029    2             
iter:   2  18:58:53  -6.00  -3.99  -266.273867    2             
iter:   3  18:59:57  -6.79  -4.11  -266.273639    2             
iter:   4  19:01:02  -6.79  -4.89  -266.273610    2             
iter:   5  19:02:07  -7.46  -5.23  -266.273607    2             

Converged after 5 iterations.

Dipole moment: (28.650893, 30.181779, -1.133857) |e|*Ang

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

Kinetic:       -607.712357
Potential:     +455.842585
External:        +0.000000
XC:            -125.025596
Entropy (-ST):   -0.539574
Local:          +10.891549
--------------------------
Free energy:   -266.543394
Extrapolated:  -266.273607

Fermi level: -3.25698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53682    0.23565
  0   295     -3.42335    0.21018
  0   296     -3.37472    0.19112
  0   297     -3.27554    0.13657

  1   294     -3.63979    0.24468
  1   295     -3.56373    0.23888
  1   296     -3.48815    0.22746
  1   297     -3.37727    0.19226



Forces in eV/Ang:
  0 Cu    0.01456   -0.00030    0.03962
  1 Cu   -0.00232   -0.01219    0.03824
  2 Cu   -0.01153    0.00057    0.03736
  3 Cu   -0.00057   -0.00205    0.04554
  4 Cu    0.05604   -0.01985   -0.07738
  5 Cu    0.01812   -0.02348   -0.00062
  6 Cu    0.00466    0.03777    0.05083
  7 Cu   -0.00467   -0.00447   -0.02353
  8 Cu   -0.00196   -0.00290    0.00016
  9 Cu   -0.00139   -0.00287   -0.00013
 10 Cu   -0.00285   -0.00241    0.00133
 11 Cu   -0.00392   -0.00295    0.00142
 12 Cu   -0.00960   -0.00451   -0.00026
 13 Cu   -0.00341   -0.00613   -0.00389
 14 Cu   -0.00735   -0.00629    0.00071
 15 Cu   -0.00546   -0.00125   -0.00115
 16 Cu    0.00482    0.00396    0.02653
 17 Cu    0.00270    0.01076    0.03236
 18 Cu   -0.00216   -0.00033    0.05573
 19 Cu   -0.00055    0.01422    0.03977
 20 Cu    0.01253   -0.00531   -0.02567
 21 Cu    0.01574   -0.02415   -0.01595
 22 Cu   -0.00800   -0.01120   -0.05343
 23 Cu   -0.00083   -0.00289   -0.00066
 24 Cu   -0.00214   -0.00278    0.00065
 25 Cu   -0.00094   -0.00432   -0.00037
 26 Cu   -0.00173   -0.00273    0.00017
 27 Cu   -0.00449   -0.00409   -0.00081
 28 Cu   -0.00329   -0.00437    0.00011
 29 Cu   -0.00415   -0.00508    0.00006
 30 Cu   -0.00225   -0.00145    0.06360
 31 Cu    0.00316   -0.00689    0.03857
 32 Cu    0.02822    0.00388   -0.03444
 33 Cu   -0.01194   -0.02031   -0.08673
 34 Cu   -0.00086   -0.00386   -0.00108
 35 Cu   -0.00260   -0.00353    0.00050
 36 Cu   -0.01240   -0.00107   -0.00434
 37 Cu   -0.00415   -0.00645    0.00001
 38 Cu   -0.00192   -0.00070    0.05642
 39 Cu   -0.00143    0.00579    0.05150
 40 Cu    0.01102    0.00698   -0.06408
 41 Cu    0.01408   -0.01324   -0.03242
 42 Cu    0.02777    0.01867   -0.04342
 43 Cu   -0.00237   -0.00300   -0.00224
 44 Cu   -0.00183   -0.00352   -0.00057
 45 Cu   -0.00285   -0.00221    0.00177
 46 Cu   -0.00305    0.00183   -0.00615
 47 Cu   -0.00306   -0.00427    0.00112
 48 H     0.03470   -0.05207    0.00848
 49 H     0.06823    0.00467    0.19722
 50 H    -0.02288   -0.00160    0.03644
 51 H     0.02056   -0.00566    0.00983
 52 H    -0.08404    0.13137    0.00035
 53 H     0.00771    0.01692   -0.00028
 54 H    -0.00504    0.01107   -0.06193
 55 H    -0.00242   -0.01954    0.02057
 56 H     0.00428   -0.01067    0.02347
 57 H    -0.00221    0.00645    0.00402
 58 H     0.00051   -0.00067    0.00044
 59 H     0.01040   -0.00004    0.00104
 60 H     0.01193    0.01114   -0.02989
 61 H     0.00223    0.00123    0.00036
 62 H     0.00211    0.00091    0.01100
 63 H    -0.00348   -0.00986    0.00453
 64 H     0.01034   -0.01431    0.00406
 65 O    -0.13140    0.05462   -0.20050
 66 O    -0.02453    0.00015    0.01254
 67 O     0.00231   -0.00938   -0.01068
 68 O     0.04103    0.01037    0.03569
 69 O     0.00539   -0.00966    0.00044
 70 O    -0.01507   -0.00674    0.04407
 71 O    -0.00573   -0.03584    0.07418
 72 O    -0.00689    0.02376    0.00381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185164    1.478087   14.191569    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472326    3.695373   14.174754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750482    1.476913   14.196439    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023702    3.703842   14.215702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346212    4.432460   16.275051    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059510    2.190643   16.288305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789588    4.419273   16.355354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480215    2.190215   16.286189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751922    5.918998   14.204476    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037281    8.150569   14.190319    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319649    5.923317   14.193149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603319    8.154150   14.187661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613114    6.668110   16.272619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333442    8.888621   16.285851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058992    6.669666   16.282645    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319924    1.473678   14.183829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622049    3.705654   14.199770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195116    4.423170   16.298642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614067    2.197380   16.269458    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179735    5.925207   14.187110    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465559    8.133851   14.199831    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758968    8.875838   16.270843    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476323    6.648023   16.318627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192057    8.878675   16.268750    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292587    1.219607   20.050724    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065703    2.075548   19.101398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864988    2.073777   20.981380    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920935    4.257454   19.969484    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467563    4.553589   17.344784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633978    3.568598   20.096045    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955541    4.674534   19.036296    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514799    1.283649   20.867562    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243356    3.428599   20.310340    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433020    5.902967   20.799755    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719866    6.644831   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799625    8.695688   20.046884    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006329    8.797518   19.034032    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593561    7.818941   20.452888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969453    8.457150   18.978580    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685810    5.593158   20.439997    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601623    7.191232   20.573994    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475113    2.100581   20.003793    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897722    4.214905   19.760243    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095874    8.676260   19.934170    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900525    2.133343   21.223361    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026340    6.778015   21.069226    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820065    8.711494   19.998397    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104312    4.463914   19.988510    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152370    6.400383   20.830450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:44  -6.67   +inf  -266.273744    2             
iter:   2  19:05:49  -7.85  -4.71  -266.273744    2             
iter:   3  19:06:54  -8.11  -4.81  -266.273740    2             

Converged after 3 iterations.

Dipole moment: (28.650999, 30.178702, -1.133802) |e|*Ang

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

Kinetic:       -607.693911
Potential:     +455.825654
External:        +0.000000
XC:            -125.031917
Entropy (-ST):   -0.539569
Local:          +10.896218
--------------------------
Free energy:   -266.543525
Extrapolated:  -266.273740

Fermi level: -3.25739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53725    0.23565
  0   295     -3.42373    0.21017
  0   296     -3.37514    0.19113
  0   297     -3.27589    0.13653

  1   294     -3.64017    0.24468
  1   295     -3.56418    0.23889
  1   296     -3.48856    0.22746
  1   297     -3.37765    0.19225



Forces in eV/Ang:
  0 Cu    0.01449   -0.00040    0.03878
  1 Cu   -0.00253   -0.01222    0.03740
  2 Cu   -0.01131    0.00042    0.03653
  3 Cu   -0.00042   -0.00208    0.04483
  4 Cu    0.05591   -0.01996   -0.07834
  5 Cu    0.01824   -0.02337   -0.00145
  6 Cu    0.00460    0.03780    0.05001
  7 Cu   -0.00497   -0.00442   -0.02438
  8 Cu   -0.00223   -0.00283   -0.00071
  9 Cu   -0.00142   -0.00299   -0.00156
 10 Cu   -0.00263   -0.00232    0.00013
 11 Cu   -0.00381   -0.00287    0.00086
 12 Cu   -0.00922   -0.00567    0.00025
 13 Cu   -0.00226   -0.00601   -0.00265
 14 Cu   -0.00678   -0.00752    0.00056
 15 Cu   -0.00601   -0.00099   -0.00057
 16 Cu    0.00478    0.00410    0.02553
 17 Cu    0.00275    0.01072    0.03128
 18 Cu   -0.00227   -0.00024    0.05474
 19 Cu   -0.00063    0.01425    0.03864
 20 Cu    0.01247   -0.00540   -0.02652
 21 Cu    0.01566   -0.02412   -0.01680
 22 Cu   -0.00793   -0.01118   -0.05433
 23 Cu   -0.00079   -0.00270   -0.00222
 24 Cu   -0.00210   -0.00273   -0.00047
 25 Cu   -0.00098   -0.00433   -0.00126
 26 Cu   -0.00158   -0.00249   -0.00074
 27 Cu   -0.00514   -0.00357   -0.00165
 28 Cu   -0.00266   -0.00318    0.00084
 29 Cu   -0.00333   -0.00482   -0.00074
 30 Cu   -0.00239   -0.00164    0.06288
 31 Cu    0.00323   -0.00687    0.03777
 32 Cu    0.02835    0.00395   -0.03538
 33 Cu   -0.01179   -0.02032   -0.08771
 34 Cu   -0.00070   -0.00380   -0.00158
 35 Cu   -0.00254   -0.00348    0.00002
 36 Cu   -0.01238   -0.00265   -0.00413
 37 Cu   -0.00464   -0.00642    0.00263
 38 Cu   -0.00175   -0.00056    0.05554
 39 Cu   -0.00140    0.00580    0.05040
 40 Cu    0.01108    0.00692   -0.06498
 41 Cu    0.01403   -0.01318   -0.03328
 42 Cu    0.02775    0.01868   -0.04431
 43 Cu   -0.00230   -0.00277   -0.00388
 44 Cu   -0.00175   -0.00385   -0.00152
 45 Cu   -0.00254   -0.00184    0.00087
 46 Cu   -0.00308    0.00189   -0.00690
 47 Cu   -0.00376   -0.00354    0.00115
 48 H     0.02802   -0.04368    0.00467
 49 H     0.05457    0.00526    0.17034
 50 H    -0.01826   -0.00131    0.03486
 51 H     0.01943   -0.00580    0.01004
 52 H    -0.08418    0.12938    0.00101
 53 H     0.00490    0.01257    0.00043
 54 H    -0.00451    0.00839   -0.05343
 55 H    -0.00046   -0.01684    0.02188
 56 H     0.00429   -0.01070    0.02302
 57 H    -0.00209    0.00588    0.00446
 58 H     0.00055   -0.00077    0.00063
 59 H     0.00865   -0.00026    0.00181
 60 H     0.01101    0.01088   -0.02485
 61 H     0.00226    0.00123    0.00023
 62 H     0.00158    0.00067    0.00883
 63 H    -0.00320   -0.00907    0.00488
 64 H     0.00953   -0.01310    0.00408
 65 O    -0.14232    0.06151   -0.21450
 66 O    -0.02784    0.00088    0.01151
 67 O     0.00130   -0.00824   -0.01025
 68 O     0.04347    0.01106    0.03721
 69 O     0.00592   -0.01121    0.00069
 70 O    -0.01659   -0.00620    0.04694
 71 O    -0.00643   -0.03865    0.07966
 72 O    -0.00753    0.02629    0.00360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185162    1.478102   14.191607    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472306    3.695389   14.174745    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750435    1.476928   14.196468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023677    3.703835   14.215703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346140    4.432479   16.275078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059501    2.190645   16.288301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789500    4.419320   16.355393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480170    2.190332   16.286320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751910    5.918978   14.204505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037256    8.150572   14.190311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319636    5.923295   14.193146    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603287    8.154144   14.187659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613103    6.668098   16.272648    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333399    8.888619   16.285864    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058926    6.669652   16.282652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319903    1.473675   14.183842    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622015    3.705628   14.199779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195042    4.423222   16.298657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613996    2.197364   16.269482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179713    5.925177   14.187133    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465529    8.133888   14.199764    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758940    8.875908   16.270853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476279    6.648221   16.318441    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192013    8.878740   16.268760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292757    1.219398   20.050768    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065978    2.075570   19.102330    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864897    2.073778   20.981541    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921007    4.257426   19.969408    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467443    4.552670   17.344837    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634000    3.568658   20.096048    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955417    4.674620   19.036064    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514811    1.283534   20.867637    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243375    3.428557   20.310218    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433021    5.902978   20.799827    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719875    6.644795   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799684    8.695665   20.046911    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006421    8.797545   19.033946    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593588    7.818964   20.452894    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969464    8.457173   18.978650    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685798    5.593100   20.439981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601660    7.191132   20.574015    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474540    2.100830   20.002915    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897593    4.214873   19.760066    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095888    8.676222   19.934137    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900687    2.133423   21.223397    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026355    6.777964   21.069243    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820014    8.711410   19.998622    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104246    4.463762   19.988842    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152305    6.400429   20.830517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:41  -5.47   +inf  -266.276142    2             
iter:   2  19:12:46  -5.17  -3.58  -266.275346    2             
iter:   3  19:13:51  -6.14  -3.65  -266.274003    2             
iter:   4  19:14:56  -6.79  -4.70  -266.274014    2             
iter:   5  19:16:01  -7.49  -4.76  -266.274003    2             

Converged after 5 iterations.

Dipole moment: (28.652210, 30.173338, -1.133197) |e|*Ang

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

Kinetic:       -607.719849
Potential:     +455.857426
External:        +0.000000
XC:            -125.037060
Entropy (-ST):   -0.539553
Local:          +10.895256
--------------------------
Free energy:   -266.543779
Extrapolated:  -266.274003

Fermi level: -3.25655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53631    0.23564
  0   295     -3.42288    0.21017
  0   296     -3.37438    0.19116
  0   297     -3.27505    0.13653

  1   294     -3.63936    0.24468
  1   295     -3.56325    0.23888
  1   296     -3.48773    0.22746
  1   297     -3.37683    0.19225



Forces in eV/Ang:
  0 Cu    0.01429   -0.00050    0.03986
  1 Cu   -0.00327   -0.01239    0.03889
  2 Cu   -0.01071    0.00009    0.03771
  3 Cu   -0.00002   -0.00215    0.04626
  4 Cu    0.05540   -0.02040   -0.07762
  5 Cu    0.01872   -0.02299   -0.00103
  6 Cu    0.00441    0.03766    0.05112
  7 Cu   -0.00576   -0.00433   -0.02354
  8 Cu   -0.00202   -0.00247    0.00006
  9 Cu   -0.00173   -0.00327   -0.00142
 10 Cu   -0.00293   -0.00208    0.00057
 11 Cu   -0.00379   -0.00298    0.00168
 12 Cu   -0.00918   -0.00417   -0.00178
 13 Cu   -0.00308   -0.00638   -0.00675
 14 Cu   -0.00692   -0.00452    0.00014
 15 Cu   -0.00596   -0.00294   -0.00314
 16 Cu    0.00471    0.00460    0.02649
 17 Cu    0.00294    0.01062    0.03194
 18 Cu   -0.00257   -0.00004    0.05578
 19 Cu   -0.00089    0.01439    0.03926
 20 Cu    0.01223   -0.00552   -0.02569
 21 Cu    0.01522   -0.02389   -0.01582
 22 Cu   -0.00746   -0.01103   -0.05344
 23 Cu   -0.00065   -0.00274   -0.00172
 24 Cu   -0.00206   -0.00282    0.00019
 25 Cu   -0.00111   -0.00419   -0.00013
 26 Cu   -0.00193   -0.00251    0.00024
 27 Cu   -0.00521   -0.00403   -0.00061
 28 Cu   -0.00315   -0.00480   -0.00162
 29 Cu   -0.00342   -0.00473    0.00030
 30 Cu   -0.00278   -0.00206    0.06413
 31 Cu    0.00355   -0.00680    0.03934
 32 Cu    0.02860    0.00404   -0.03412
 33 Cu   -0.01115   -0.02036   -0.08677
 34 Cu   -0.00083   -0.00377   -0.00085
 35 Cu   -0.00246   -0.00351    0.00107
 36 Cu   -0.01351    0.00078   -0.00416
 37 Cu   -0.00406   -0.00619   -0.00603
 38 Cu   -0.00139   -0.00014    0.05669
 39 Cu   -0.00133    0.00582    0.05105
 40 Cu    0.01141    0.00651   -0.06416
 41 Cu    0.01392   -0.01320   -0.03246
 42 Cu    0.02767    0.01874   -0.04346
 43 Cu   -0.00255   -0.00310   -0.00323
 44 Cu   -0.00169   -0.00334   -0.00153
 45 Cu   -0.00239   -0.00167    0.00221
 46 Cu   -0.00319    0.00013   -0.00456
 47 Cu   -0.00380   -0.00364   -0.00024
 48 H     0.01575   -0.02320    0.00405
 49 H     0.01832    0.00166    0.08778
 50 H    -0.00818   -0.00203    0.03220
 51 H     0.01232   -0.00502    0.01152
 52 H    -0.08403    0.13076    0.00148
 53 H     0.00139    0.00634    0.00106
 54 H     0.00081    0.00317   -0.02691
 55 H     0.00176   -0.00951    0.02448
 56 H     0.00270   -0.00798    0.02198
 57 H    -0.00075    0.00316    0.00289
 58 H     0.00072   -0.00065    0.00044
 59 H     0.00595   -0.00022    0.00141
 60 H     0.00757    0.00921   -0.00983
 61 H     0.00169   -0.00005    0.00072
 62 H     0.00117   -0.00097    0.00323
 63 H    -0.00187   -0.00612    0.00578
 64 H     0.00573   -0.00800    0.00200
 65 O    -0.05975    0.02424   -0.08709
 66 O    -0.01686    0.00141    0.01562
 67 O     0.00028   -0.00150   -0.00180
 68 O     0.01903    0.00188    0.03444
 69 O     0.00446   -0.00538   -0.00078
 70 O    -0.00752   -0.00229    0.02316
 71 O    -0.00285   -0.01768    0.03811
 72 O    -0.00322    0.01414    0.00282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.185160    1.478123   14.191655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472281    3.695408   14.174732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750378    1.476948   14.196501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023648    3.703826   14.215707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346052    4.432505   16.275104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059489    2.190648   16.288285    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789394    4.419382   16.355437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480114    2.190473   16.286473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751894    5.918955   14.204538    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037225    8.150577   14.190300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319619    5.923268   14.193144    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603247    8.154137   14.187659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613087    6.668085   16.272683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333346    8.888614   16.285873    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058846    6.669636   16.282660    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319877    1.473672   14.183860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621973    3.705597   14.199793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194946    4.423291   16.298674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613909    2.197347   16.269489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179686    5.925141   14.187157    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465493    8.133933   14.199679    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758906    8.875995   16.270867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476224    6.648460   16.318215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191958    8.878822   16.268766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292991    1.219110   20.050831    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066353    2.075603   19.103562    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864772    2.073780   20.981747    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921120    4.257391   19.969305    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467293    4.551524   17.344907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634037    3.568742   20.096051    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955258    4.674737   19.035737    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514822    1.283385   20.867728    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243401    3.428492   20.310071    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433020    5.903000   20.799917    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719884    6.644751   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799763    8.695634   20.046942    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006538    8.797581   19.033819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593621    7.818994   20.452900    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969479    8.457198   18.978733    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685777    5.593018   20.439954    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601715    7.190993   20.574045    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473760    2.101168   20.001719    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897394    4.214857   19.759848    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095905    8.676182   19.934100    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900904    2.133529   21.223441    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026381    6.777893   21.069257    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819935    8.711309   19.998926    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104172    4.463550   19.989303    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152219    6.400514   20.830592    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:40  -5.36   +inf  -266.274981    3             
iter:   2  19:20:45  -5.65  -3.76  -266.274521    3             
iter:   3  19:21:50  -6.43  -3.86  -266.274084    2             
iter:   4  19:22:55  -6.11  -4.37  -266.274038    3             
iter:   5  19:24:00  -6.62  -4.50  -266.274007    2             
iter:   6  19:25:05  -6.99  -4.65  -266.273981    2             
iter:   7  19:26:09  -6.76  -4.85  -266.273990    2             
iter:   8  19:27:14  -7.92  -4.95  -266.273992    1             

Converged after 8 iterations.

Dipole moment: (28.649660, 30.167411, -1.133442) |e|*Ang

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

Kinetic:       -607.606256
Potential:     +455.766095
External:        +0.000000
XC:            -125.058863
Entropy (-ST):   -0.539554
Local:          +10.894809
--------------------------
Free energy:   -266.543769
Extrapolated:  -266.273992

Fermi level: -3.25629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53609    0.23564
  0   295     -3.42268    0.21019
  0   296     -3.37407    0.19114
  0   297     -3.27487    0.13658

  1   294     -3.63901    0.24467
  1   295     -3.56300    0.23888
  1   296     -3.48747    0.22746
  1   297     -3.37656    0.19225



Forces in eV/Ang:
  0 Cu    0.01479   -0.00027    0.04069
  1 Cu   -0.00142   -0.01191    0.03902
  2 Cu   -0.01234    0.00099    0.03852
  3 Cu   -0.00112   -0.00191    0.04608
  4 Cu    0.05676   -0.01922   -0.07673
  5 Cu    0.01710   -0.02353   -0.00032
  6 Cu    0.00493    0.03787    0.05117
  7 Cu   -0.00343   -0.00451   -0.02278
  8 Cu   -0.00252   -0.00268    0.00059
  9 Cu   -0.00155   -0.00354    0.00110
 10 Cu   -0.00260   -0.00201    0.00263
 11 Cu   -0.00368   -0.00361    0.00135
 12 Cu   -0.00964   -0.00415   -0.00101
 13 Cu   -0.00622   -0.00598   -0.00522
 14 Cu   -0.00744   -0.00499    0.00176
 15 Cu   -0.00426   -0.00241   -0.00174
 16 Cu    0.00483    0.00345    0.02830
 17 Cu    0.00246    0.01089    0.03437
 18 Cu   -0.00174   -0.00036    0.05719
 19 Cu   -0.00033    0.01395    0.04185
 20 Cu    0.01283   -0.00527   -0.02537
 21 Cu    0.01603   -0.02427   -0.01584
 22 Cu   -0.00856   -0.01137   -0.05305
 23 Cu   -0.00076   -0.00312   -0.00117
 24 Cu   -0.00148   -0.00230    0.00095
 25 Cu   -0.00077   -0.00385   -0.00098
 26 Cu   -0.00194   -0.00232   -0.00013
 27 Cu   -0.00410   -0.00402    0.00099
 28 Cu   -0.00444   -0.00575   -0.00103
 29 Cu   -0.00471   -0.00423    0.00243
 30 Cu   -0.00168   -0.00095    0.06467
 31 Cu    0.00282   -0.00701    0.03932
 32 Cu    0.02783    0.00381   -0.03348
 33 Cu   -0.01313   -0.02042   -0.08592
 34 Cu   -0.00069   -0.00387   -0.00130
 35 Cu   -0.00294   -0.00397    0.00018
 36 Cu   -0.01227    0.00074   -0.00355
 37 Cu   -0.00288   -0.00583   -0.00506
 38 Cu   -0.00235   -0.00108    0.05772
 39 Cu   -0.00142    0.00563    0.05345
 40 Cu    0.01016    0.00700   -0.06402
 41 Cu    0.01444   -0.01399   -0.03276
 42 Cu    0.02795    0.01908   -0.04369
 43 Cu   -0.00294   -0.00279   -0.00263
 44 Cu   -0.00217   -0.00249   -0.00036
 45 Cu   -0.00293   -0.00129    0.00460
 46 Cu   -0.00319    0.00044   -0.00200
 47 Cu   -0.00209   -0.00420    0.00079
 48 H    -0.00419    0.00592   -0.00130
 49 H    -0.02941   -0.00218   -0.01712
 50 H     0.00604   -0.00231    0.02756
 51 H     0.00153   -0.00479    0.01409
 52 H    -0.08366    0.12960    0.00134
 53 H    -0.00554   -0.00395    0.00221
 54 H     0.00642   -0.00500    0.00823
 55 H     0.00619   -0.00004    0.02822
 56 H     0.00107   -0.00411    0.01937
 57 H     0.00087   -0.00104    0.00198
 58 H     0.00109   -0.00056    0.00063
 59 H     0.00113   -0.00026    0.00221
 60 H     0.00378    0.00754    0.00986
 61 H     0.00098   -0.00099    0.00124
 62 H     0.00019   -0.00190   -0.00221
 63 H     0.00018   -0.00180    0.00765
 64 H     0.00030   -0.00061   -0.00021
 65 O     0.00893   -0.00423    0.02380
 66 O    -0.00323   -0.00329    0.01695
 67 O    -0.00085    0.00346    0.00429
 68 O     0.00006   -0.00648    0.03378
 69 O     0.00221   -0.00049    0.00023
 70 O     0.00171    0.00092    0.00205
 71 O    -0.00243    0.00061    0.00085
 72 O     0.00028    0.00153    0.00318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185155    1.478149   14.191715    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472248    3.695428   14.174725    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750308    1.476974   14.196550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023611    3.703812   14.215711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345942    4.432540   16.275132    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059458    2.190653   16.288260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789261    4.419464   16.355494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480049    2.190646   16.286662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751875    5.918925   14.204579    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037189    8.150583   14.190291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319600    5.923237   14.193140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603196    8.154130   14.187657    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613070    6.668070   16.272735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333274    8.888599   16.285877    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058743    6.669621   16.282680    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319846    1.473668   14.183879    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621919    3.705556   14.199807    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194829    4.423383   16.298696    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613808    2.197329   16.269477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179650    5.925098   14.187187    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465446    8.133995   14.199578    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758862    8.876105   16.270894    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476156    6.648753   16.317952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191895    8.878921   16.268772    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293214    1.218853   20.050893    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066630    2.075634   19.104691    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864667    2.073782   20.981989    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921236    4.257351   19.969177    ( 0.0000,  0.0000,  0.0000)
  52 H      2.467105    4.550087   17.344999    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634059    3.568808   20.096059    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955078    4.674855   19.035455    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514851    1.283237   20.867856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243429    3.428418   20.309882    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433024    5.903016   20.800026    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719894    6.644694   20.962208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799845    8.695595   20.046982    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006667    8.797618   19.033730    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593661    7.819026   20.452909    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969495    8.457222   18.978806    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685757    5.592927   20.439922    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601768    7.190842   20.574075    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473035    2.101491   20.000633    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897169    4.214841   19.759582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095919    8.676160   19.934086    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901101    2.133630   21.223493    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026411    6.777817   21.069272    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819863    8.711201   19.999233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104091    4.463347   19.989757    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152123    6.400586   20.830681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:58  -5.22   +inf  -266.274433    3             
iter:   2  19:30:03  -5.97  -3.90  -266.273992    2             
iter:   3  19:31:08  -6.52  -4.03  -266.273719    2             
iter:   4  19:32:13  -5.69  -4.31  -266.273623    2             
iter:   5  19:33:18  -6.93  -4.54  -266.273568    2             
iter:   6  19:34:23  -6.79  -4.78  -266.273545    2             
iter:   7  19:35:27  -7.08  -4.89  -266.273554    2             
iter:   8  19:36:32  -7.98  -5.04  -266.273555    2             

Converged after 8 iterations.

Dipole moment: (28.648130, 30.160942, -1.132255) |e|*Ang

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

Kinetic:       -607.575506
Potential:     +455.747821
External:        +0.000000
XC:            -125.070730
Entropy (-ST):   -0.539548
Local:          +10.894634
--------------------------
Free energy:   -266.543329
Extrapolated:  -266.273555

Fermi level: -3.25594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53572    0.23564
  0   295     -3.42225    0.21016
  0   296     -3.37384    0.19119
  0   297     -3.27438    0.13650

  1   294     -3.63870    0.24468
  1   295     -3.56263    0.23888
  1   296     -3.48713    0.22747
  1   297     -3.37618    0.19224



Forces in eV/Ang:
  0 Cu    0.01453   -0.00023    0.03926
  1 Cu   -0.00290   -0.01243    0.03820
  2 Cu   -0.01112    0.00035    0.03702
  3 Cu   -0.00017   -0.00216    0.04561
  4 Cu    0.05553   -0.02051   -0.07771
  5 Cu    0.01857   -0.02265   -0.00120
  6 Cu    0.00446    0.03762    0.05047
  7 Cu   -0.00565   -0.00416   -0.02363
  8 Cu   -0.00200   -0.00252   -0.00036
  9 Cu   -0.00174   -0.00318   -0.00136
 10 Cu   -0.00285   -0.00210    0.00035
 11 Cu   -0.00393   -0.00272    0.00165
 12 Cu   -0.00910   -0.00461   -0.00179
 13 Cu   -0.00311   -0.00589   -0.00592
 14 Cu   -0.00667   -0.00439   -0.00074
 15 Cu   -0.00613   -0.00294   -0.00356
 16 Cu    0.00492    0.00436    0.02580
 17 Cu    0.00268    0.01061    0.03120
 18 Cu   -0.00236   -0.00026    0.05511
 19 Cu   -0.00043    0.01441    0.03855
 20 Cu    0.01228   -0.00551   -0.02588
 21 Cu    0.01538   -0.02400   -0.01586
 22 Cu   -0.00757   -0.01118   -0.05369
 23 Cu   -0.00079   -0.00237   -0.00208
 24 Cu   -0.00219   -0.00312    0.00020
 25 Cu   -0.00120   -0.00376   -0.00014
 26 Cu   -0.00171   -0.00274    0.00019
 27 Cu   -0.00560   -0.00333   -0.00170
 28 Cu   -0.00285   -0.00475   -0.00134
 29 Cu   -0.00318   -0.00426   -0.00071
 30 Cu   -0.00262   -0.00186    0.06344
 31 Cu    0.00333   -0.00681    0.03862
 32 Cu    0.02847    0.00421   -0.03452
 33 Cu   -0.01147   -0.02045   -0.08701
 34 Cu   -0.00095   -0.00393   -0.00138
 35 Cu   -0.00238   -0.00303    0.00077
 36 Cu   -0.01316    0.00056   -0.00469
 37 Cu   -0.00390   -0.00576   -0.00450
 38 Cu   -0.00180   -0.00038    0.05600
 39 Cu   -0.00153    0.00582    0.05037
 40 Cu    0.01096    0.00637   -0.06418
 41 Cu    0.01412   -0.01331   -0.03240
 42 Cu    0.02753    0.01876   -0.04347
 43 Cu   -0.00246   -0.00258   -0.00362
 44 Cu   -0.00153   -0.00356   -0.00123
 45 Cu   -0.00252   -0.00172    0.00123
 46 Cu   -0.00312   -0.00035   -0.00517
 47 Cu   -0.00388   -0.00352   -0.00042
 48 H    -0.02223    0.03227   -0.00625
 49 H    -0.07372   -0.00595   -0.11470
 50 H     0.01908   -0.00262    0.02354
 51 H    -0.01027   -0.00448    0.01693
 52 H    -0.08379    0.12780    0.00245
 53 H    -0.01184   -0.01329    0.00328
 54 H     0.01145   -0.01263    0.04168
 55 H     0.01011    0.00840    0.03176
 56 H    -0.00084    0.00017    0.01641
 57 H     0.00258   -0.00534    0.00105
 58 H     0.00167   -0.00043    0.00082
 59 H    -0.00349   -0.00031    0.00308
 60 H     0.00036    0.00599    0.02879
 61 H     0.00028   -0.00187    0.00179
 62 H    -0.00074   -0.00241   -0.00640
 63 H     0.00229    0.00265    0.00957
 64 H    -0.00520    0.00688   -0.00244
 65 O     0.07428   -0.03245    0.12827
 66 O     0.01165   -0.00802    0.01985
 67 O    -0.00229    0.00790    0.00938
 68 O    -0.01822   -0.01411    0.03353
 69 O    -0.00037    0.00425    0.00104
 70 O     0.01095    0.00407   -0.01780
 71 O    -0.00170    0.01872   -0.03486
 72 O     0.00383   -0.01157    0.00309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185149    1.478181   14.191786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472207    3.695451   14.174711    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750222    1.477007   14.196603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023565    3.703796   14.215718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345808    4.432582   16.275159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059422    2.190660   16.288221    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789104    4.419570   16.355554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479966    2.190851   16.286880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751852    5.918891   14.204623    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037143    8.150589   14.190279    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319574    5.923201   14.193138    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603136    8.154120   14.187657    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613042    6.668056   16.272790    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333189    8.888579   16.285876    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058623    6.669606   16.282697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319806    1.473663   14.183901    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621854    3.705510   14.199826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194683    4.423499   16.298717    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613685    2.197310   16.269449    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179607    5.925049   14.187218    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465392    8.134067   14.199455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758809    8.876239   16.270921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476072    6.649103   16.317630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191816    8.879043   16.268771    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293329    1.218771   20.050929    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066567    2.075641   19.105194    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864655    2.073781   20.982253    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921294    4.257305   19.969037    ( 0.0000,  0.0000,  0.0000)
  52 H      2.466873    4.548322   17.345122    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634032    3.568807   20.096079    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954904    4.674933   19.035396    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514922    1.283135   20.868045    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243450    3.428356   20.309628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433041    5.903003   20.800151    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719909    6.644626   20.962211    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799908    8.695546   20.047036    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006793    8.797651   19.033784    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593703    7.819057   20.452924    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969507    8.457242   18.978847    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685747    5.592848   20.439895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601789    7.190714   20.574095    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472714    2.101647   20.000214    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896993    4.214799   19.759276    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095922    8.676182   19.934124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901182    2.133686   21.223555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026432    6.777763   21.069293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819847    8.711101   19.999440    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104006    4.463249   19.990015    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152034    6.400578   20.830784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:16  -5.45   +inf  -266.273999    2             
iter:   2  19:39:21  -5.72  -3.84  -266.273600    2             
iter:   3  19:40:25  -6.53  -3.93  -266.273214    2             
iter:   4  19:41:30  -6.15  -4.59  -266.273157    2             
iter:   5  19:42:35  -7.18  -4.82  -266.273151    2             
iter:   6  19:43:40  -7.67  -4.90  -266.273144    2             

Converged after 6 iterations.

Dipole moment: (28.651470, 30.152209, -1.132442) |e|*Ang

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

Kinetic:       -607.567793
Potential:     +455.745032
External:        +0.000000
XC:            -125.073907
Entropy (-ST):   -0.539553
Local:          +10.893300
--------------------------
Free energy:   -266.542920
Extrapolated:  -266.273144

Fermi level: -3.25588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53575    0.23565
  0   295     -3.42221    0.21017
  0   296     -3.37376    0.19118
  0   297     -3.27434    0.13651

  1   294     -3.63859    0.24467
  1   295     -3.56258    0.23888
  1   296     -3.48709    0.22747
  1   297     -3.37611    0.19224



Forces in eV/Ang:
  0 Cu    0.01475   -0.00005    0.03938
  1 Cu   -0.00242   -0.01237    0.03839
  2 Cu   -0.01167    0.00064    0.03714
  3 Cu   -0.00045   -0.00211    0.04573
  4 Cu    0.05579   -0.02049   -0.07705
  5 Cu    0.01814   -0.02221   -0.00089
  6 Cu    0.00462    0.03743    0.05056
  7 Cu   -0.00500   -0.00388   -0.02310
  8 Cu   -0.00198   -0.00270   -0.00025
  9 Cu   -0.00159   -0.00309    0.00027
 10 Cu   -0.00264   -0.00221    0.00118
 11 Cu   -0.00397   -0.00281    0.00199
 12 Cu   -0.00915   -0.00343   -0.00070
 13 Cu   -0.00415   -0.00580   -0.00472
 14 Cu   -0.00631   -0.00317   -0.00006
 15 Cu   -0.00544   -0.00269   -0.00297
 16 Cu    0.00501    0.00415    0.02618
 17 Cu    0.00250    0.01065    0.03162
 18 Cu   -0.00211   -0.00039    0.05528
 19 Cu   -0.00016    0.01431    0.03889
 20 Cu    0.01247   -0.00531   -0.02569
 21 Cu    0.01567   -0.02431   -0.01560
 22 Cu   -0.00785   -0.01152   -0.05336
 23 Cu   -0.00112   -0.00238   -0.00033
 24 Cu   -0.00216   -0.00304    0.00167
 25 Cu   -0.00113   -0.00349    0.00094
 26 Cu   -0.00146   -0.00271    0.00110
 27 Cu   -0.00470   -0.00326    0.00015
 28 Cu   -0.00312   -0.00587   -0.00003
 29 Cu   -0.00422   -0.00416    0.00139
 30 Cu   -0.00231   -0.00156    0.06353
 31 Cu    0.00311   -0.00689    0.03883
 32 Cu    0.02816    0.00446   -0.03412
 33 Cu   -0.01202   -0.02063   -0.08633
 34 Cu   -0.00100   -0.00396   -0.00137
 35 Cu   -0.00237   -0.00287    0.00067
 36 Cu   -0.01226    0.00161   -0.00434
 37 Cu   -0.00342   -0.00563   -0.00280
 38 Cu   -0.00214   -0.00061    0.05620
 39 Cu   -0.00161    0.00574    0.05057
 40 Cu    0.01035    0.00650   -0.06400
 41 Cu    0.01443   -0.01340   -0.03224
 42 Cu    0.02746    0.01854   -0.04315
 43 Cu   -0.00216   -0.00235   -0.00194
 44 Cu   -0.00141   -0.00350    0.00083
 45 Cu   -0.00308   -0.00309    0.00263
 46 Cu   -0.00281   -0.00027   -0.00280
 47 Cu   -0.00274   -0.00512    0.00129
 48 H    -0.03011    0.04329   -0.00863
 49 H    -0.09163   -0.00789   -0.15304
 50 H     0.02437   -0.00272    0.02213
 51 H    -0.01793   -0.00432    0.01842
 52 H    -0.08363    0.12492    0.00295
 53 H    -0.01450   -0.01675    0.00383
 54 H     0.01361   -0.01587    0.05704
 55 H     0.01171    0.01152    0.03339
 56 H    -0.00226    0.00290    0.01409
 57 H     0.00366   -0.00788    0.00062
 58 H     0.00212   -0.00035    0.00099
 59 H    -0.00563   -0.00048    0.00360
 60 H    -0.00102    0.00526    0.03707
 61 H    -0.00006   -0.00221    0.00211
 62 H    -0.00087   -0.00229   -0.00660
 63 H     0.00328    0.00504    0.01049
 64 H    -0.00842    0.01101   -0.00368
 65 O     0.10062   -0.04530    0.17073
 66 O     0.02062   -0.01201    0.02020
 67 O    -0.00285    0.00848    0.00972
 68 O    -0.02541   -0.01750    0.03433
 69 O    -0.00196    0.00637    0.00185
 70 O     0.01575    0.00517   -0.02701
 71 O    -0.00159    0.02771   -0.05098
 72 O     0.00522   -0.01869    0.00258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185141    1.478220   14.191868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472157    3.695478   14.174699    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750121    1.477046   14.196668    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023509    3.703778   14.215730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345648    4.432640   16.275190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059374    2.190670   16.288173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788918    4.419710   16.355619    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479865    2.191095   16.287135    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751821    5.918853   14.204681    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037086    8.150593   14.190272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319542    5.923161   14.193145    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603066    8.154107   14.187664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613007    6.668042   16.272861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333087    8.888545   16.285877    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058474    6.669591   16.282723    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319757    1.473654   14.183925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621777    3.705457   14.199848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194508    4.423650   16.298738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613541    2.197290   16.269411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179556    5.924993   14.187260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465328    8.134153   14.199317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758742    8.876392   16.270955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475972    6.649517   16.317254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191723    8.879181   16.268774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293273    1.218958   20.050918    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066000    2.075609   19.104742    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864782    2.073778   20.982535    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921237    4.257255   19.968890    ( 0.0000,  0.0000,  0.0000)
  52 H      2.466584    4.546174   17.345282    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633931    3.568704   20.096116    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954747    4.674947   19.035689    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515050    1.283106   20.868317    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243453    3.428324   20.309283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433082    5.902941   20.800293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719933    6.644544   20.962217    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799935    8.695484   20.047110    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006908    8.797675   19.034054    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593747    7.819085   20.452948    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969513    8.457257   18.978850    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685756    5.592798   20.439877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601754    7.190639   20.574095    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473019    2.101534   20.000826    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896927    4.214702   19.758923    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095911    8.676259   19.934224    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901085    2.133670   21.223633    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026433    6.777745   21.069326    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819925    8.711017   19.999476    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103914    4.463327   19.989950    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151962    6.400431   20.830901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:19  -5.59   +inf  -266.273754    3             
iter:   2  19:48:24  -5.89  -3.90  -266.273517    2             
iter:   3  19:49:28  -6.70  -4.00  -266.273232    2             
iter:   4  19:50:33  -6.55  -4.55  -266.273177    2             
iter:   5  19:51:38  -6.73  -4.71  -266.273208    2             
iter:   6  19:52:43  -7.63  -4.78  -266.273194    2             

Converged after 6 iterations.

Dipole moment: (28.661407, 30.143080, -1.132475) |e|*Ang

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

Kinetic:       -607.614302
Potential:     +455.783821
External:        +0.000000
XC:            -125.061419
Entropy (-ST):   -0.539538
Local:          +10.888474
--------------------------
Free energy:   -266.542963
Extrapolated:  -266.273194

Fermi level: -3.25583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53557    0.23563
  0   295     -3.42213    0.21016
  0   296     -3.37376    0.19120
  0   297     -3.27426    0.13649

  1   294     -3.63848    0.24467
  1   295     -3.56248    0.23887
  1   296     -3.48703    0.22747
  1   297     -3.37606    0.19223



Forces in eV/Ang:
  0 Cu    0.01482   -0.00018    0.03992
  1 Cu   -0.00235   -0.01245    0.03913
  2 Cu   -0.01173    0.00048    0.03771
  3 Cu   -0.00044   -0.00216    0.04646
  4 Cu    0.05571   -0.02058   -0.07678
  5 Cu    0.01812   -0.02189   -0.00078
  6 Cu    0.00458    0.03745    0.05054
  7 Cu   -0.00513   -0.00386   -0.02279
  8 Cu   -0.00191   -0.00273   -0.00216
  9 Cu   -0.00163   -0.00262   -0.00178
 10 Cu   -0.00270   -0.00216   -0.00059
 11 Cu   -0.00428   -0.00223    0.00045
 12 Cu   -0.00909   -0.00446    0.00130
 13 Cu   -0.00155   -0.00553   -0.00153
 14 Cu   -0.00651   -0.00067    0.00022
 15 Cu   -0.00646   -0.00352   -0.00329
 16 Cu    0.00503    0.00436    0.02670
 17 Cu    0.00246    0.01064    0.03210
 18 Cu   -0.00214   -0.00019    0.05587
 19 Cu   -0.00008    0.01435    0.03930
 20 Cu    0.01247   -0.00544   -0.02534
 21 Cu    0.01567   -0.02415   -0.01530
 22 Cu   -0.00780   -0.01139   -0.05307
 23 Cu   -0.00131   -0.00209   -0.00147
 24 Cu   -0.00216   -0.00353    0.00030
 25 Cu   -0.00124   -0.00299   -0.00027
 26 Cu   -0.00143   -0.00308   -0.00023
 27 Cu   -0.00447   -0.00253   -0.00012
 28 Cu   -0.00196   -0.00479    0.00279
 29 Cu   -0.00464   -0.00434    0.00100
 30 Cu   -0.00230   -0.00173    0.06427
 31 Cu    0.00307   -0.00697    0.03962
 32 Cu    0.02818    0.00442   -0.03398
 33 Cu   -0.01202   -0.02066   -0.08619
 34 Cu   -0.00110   -0.00434   -0.00348
 35 Cu   -0.00207   -0.00216   -0.00102
 36 Cu   -0.01222    0.00302   -0.00478
 37 Cu   -0.00507   -0.00600    0.00378
 38 Cu   -0.00212   -0.00040    0.05681
 39 Cu   -0.00166    0.00568    0.05095
 40 Cu    0.00999    0.00619   -0.06376
 41 Cu    0.01466   -0.01362   -0.03189
 42 Cu    0.02734    0.01867   -0.04278
 43 Cu   -0.00198   -0.00201   -0.00316
 44 Cu   -0.00132   -0.00401   -0.00023
 45 Cu   -0.00307   -0.00384    0.00170
 46 Cu   -0.00269   -0.00199   -0.00236
 47 Cu   -0.00391   -0.00504    0.00318
 48 H    -0.02326    0.03252   -0.00641
 49 H    -0.06654   -0.00716   -0.09961
 50 H     0.01783   -0.00245    0.02358
 51 H    -0.01680   -0.00461    0.01849
 52 H    -0.08301    0.12328    0.00362
 53 H    -0.01208   -0.01208    0.00326
 54 H     0.01127   -0.01243    0.04267
 55 H     0.00957    0.00712    0.03124
 56 H    -0.00213    0.00283    0.01442
 57 H     0.00317   -0.00707    0.00075
 58 H     0.00200   -0.00013    0.00121
 59 H    -0.00408   -0.00028    0.00333
 60 H     0.00084    0.00613    0.02827
 61 H    -0.00025   -0.00164    0.00222
 62 H    -0.00039   -0.00100   -0.00187
 63 H     0.00272    0.00358    0.00998
 64 H    -0.00722    0.00922   -0.00300
 65 O     0.07823   -0.03563    0.13187
 66 O     0.02392   -0.01288    0.02345
 67 O    -0.00068    0.00346    0.00454
 68 O    -0.01823   -0.01329    0.03173
 69 O    -0.00268    0.00676    0.00204
 70 O     0.01401    0.00432   -0.02113
 71 O    -0.00190    0.02167   -0.04231
 72 O     0.00559   -0.01830    0.00259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185132    1.478266   14.191950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472096    3.695513   14.174675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749999    1.477093   14.196732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023436    3.703762   14.215736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345452    4.432709   16.275241    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059330    2.190685   16.288137    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788695    4.419912   16.355694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479733    2.191382   16.287434    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751779    5.918812   14.204748    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037014    8.150591   14.190263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319500    5.923120   14.193155    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602983    8.154087   14.187669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612965    6.668036   16.272949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332973    8.888503   16.285901    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058288    6.669574   16.282758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319695    1.473638   14.183936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621686    3.705402   14.199864    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194296    4.423854   16.298756    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613356    2.197268   16.269412    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179498    5.924931   14.187306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465254    8.134252   14.199155    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758657    8.876562   16.270991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475854    6.649998   16.316815    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191604    8.879340   16.268795    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293053    1.219400   20.050867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064990    2.075534   19.103495    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865033    2.073773   20.982850    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921047    4.257197   19.968734    ( 0.0000,  0.0000,  0.0000)
  52 H      2.466226    4.543539   17.345495    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633758    3.568512   20.096170    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954595    4.674905   19.036316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515235    1.283134   20.868676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243435    3.428330   20.308824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433147    5.902823   20.800457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719967    6.644446   20.962227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799929    8.695408   20.047207    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007022    8.797694   19.034527    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593792    7.819112   20.452984    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969517    8.457277   18.978841    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685784    5.592773   20.439867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601658    7.190616   20.574074    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473942    2.101154   20.002440    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897025    4.214526   19.758531    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095896    8.676366   19.934363    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900817    2.133595   21.223715    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026404    6.777777   21.069374    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820108    8.710947   19.999342    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103814    4.463580   19.989544    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151912    6.400113   20.831036    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:41  -5.26   +inf  -266.273642    3             
iter:   2  19:57:46  -6.31  -3.99  -266.273419    2             
iter:   3  19:58:51  -6.60  -4.12  -266.273281    2             
iter:   4  19:59:56  -5.31  -4.20  -266.273537    3             
iter:   5  20:01:01  -6.05  -4.26  -266.273162    2             
iter:   6  20:02:06  -6.23  -4.56  -266.273156    2             
iter:   7  20:03:11  -7.68  -4.82  -266.273145    2             

Converged after 7 iterations.

Dipole moment: (28.679551, 30.132703, -1.132588) |e|*Ang

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

Kinetic:       -607.584467
Potential:     +455.743524
External:        +0.000000
XC:            -125.048903
Entropy (-ST):   -0.539556
Local:          +10.886479
--------------------------
Free energy:   -266.542923
Extrapolated:  -266.273145

Fermi level: -3.25584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53553    0.23563
  0   295     -3.42222    0.21019
  0   296     -3.37377    0.19121
  0   297     -3.27434    0.13653

  1   294     -3.63836    0.24466
  1   295     -3.56242    0.23886
  1   296     -3.48705    0.22747
  1   297     -3.37602    0.19221



Forces in eV/Ang:
  0 Cu    0.01450   -0.00028    0.04018
  1 Cu   -0.00234   -0.01220    0.03856
  2 Cu   -0.01146    0.00079    0.03782
  3 Cu   -0.00059   -0.00218    0.04583
  4 Cu    0.05614   -0.01975   -0.07662
  5 Cu    0.01751   -0.02266   -0.00072
  6 Cu    0.00442    0.03793    0.05117
  7 Cu   -0.00486   -0.00436   -0.02221
  8 Cu   -0.00247   -0.00268   -0.00168
  9 Cu   -0.00177   -0.00332   -0.00085
 10 Cu   -0.00241   -0.00209    0.00049
 11 Cu   -0.00397   -0.00271    0.00022
 12 Cu   -0.00875   -0.00563   -0.00016
 13 Cu   -0.00286   -0.00496   -0.00166
 14 Cu   -0.00751   -0.00187    0.00019
 15 Cu   -0.00568   -0.00311   -0.00467
 16 Cu    0.00475    0.00388    0.02732
 17 Cu    0.00273    0.01080    0.03328
 18 Cu   -0.00227   -0.00022    0.05655
 19 Cu   -0.00076    0.01420    0.04082
 20 Cu    0.01230   -0.00546   -0.02484
 21 Cu    0.01519   -0.02407   -0.01527
 22 Cu   -0.00798   -0.01133   -0.05249
 23 Cu   -0.00102   -0.00226   -0.00300
 24 Cu   -0.00160   -0.00290    0.00014
 25 Cu   -0.00092   -0.00272   -0.00098
 26 Cu   -0.00150   -0.00269   -0.00075
 27 Cu   -0.00522   -0.00226   -0.00213
 28 Cu   -0.00258   -0.00430    0.00136
 29 Cu   -0.00361   -0.00362   -0.00047
 30 Cu   -0.00226   -0.00130    0.06415
 31 Cu    0.00323   -0.00698    0.03883
 32 Cu    0.02837    0.00393   -0.03297
 33 Cu   -0.01246   -0.02057   -0.08561
 34 Cu   -0.00087   -0.00430   -0.00350
 35 Cu   -0.00248   -0.00246   -0.00114
 36 Cu   -0.01139    0.00183   -0.00671
 37 Cu   -0.00480   -0.00526    0.00499
 38 Cu   -0.00172   -0.00074    0.05703
 39 Cu   -0.00124    0.00562    0.05258
 40 Cu    0.01026    0.00633   -0.06385
 41 Cu    0.01437   -0.01429   -0.03259
 42 Cu    0.02793    0.01945   -0.04355
 43 Cu   -0.00282   -0.00171   -0.00413
 44 Cu   -0.00171   -0.00299   -0.00077
 45 Cu   -0.00282   -0.00230   -0.00017
 46 Cu   -0.00311   -0.00250   -0.00313
 47 Cu   -0.00372   -0.00394    0.00136
 48 H    -0.00061   -0.00215   -0.00093
 49 H    -0.00413   -0.00271    0.03643
 50 H     0.00033   -0.00189    0.02831
 51 H    -0.00398   -0.00532    0.01557
 52 H    -0.08231    0.12054    0.00337
 53 H    -0.00396    0.00088    0.00189
 54 H     0.00433   -0.00236   -0.00175
 55 H     0.00413   -0.00453    0.02603
 56 H    -0.00019   -0.00215    0.01813
 57 H     0.00102   -0.00196    0.00188
 58 H     0.00129    0.00001    0.00139
 59 H     0.00163   -0.00005    0.00241
 60 H     0.00553    0.00849    0.00254
 61 H     0.00025   -0.00030    0.00175
 62 H     0.00076    0.00049    0.00533
 63 H    -0.00005   -0.00209    0.00745
 64 H    -0.00078    0.00028    0.00001
 65 O    -0.01158    0.00224   -0.01500
 66 O     0.00863   -0.00693    0.02440
 67 O     0.00234   -0.00446   -0.00381
 68 O     0.00661   -0.00181    0.03072
 69 O    -0.00011    0.00125    0.00120
 70 O     0.00219    0.00095    0.00595
 71 O    -0.00194   -0.00349    0.00455
 72 O     0.00205   -0.00273    0.00176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185115    1.478322   14.192036    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472016    3.695552   14.174644    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749851    1.477152   14.196807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023344    3.703742   14.215732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345212    4.432780   16.275306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059278    2.190714   16.288117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788411    4.420186   16.355780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479565    2.191729   16.287777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751726    5.918764   14.204811    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036929    8.150589   14.190247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319450    5.923079   14.193159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602882    8.154061   14.187667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612905    6.668042   16.273041    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332836    8.888453   16.285943    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058061    6.669563   16.282790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319619    1.473613   14.183929    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621571    3.705340   14.199867    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194040    4.424118   16.298748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613118    2.197247   16.269479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179421    5.924866   14.187346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465161    8.134377   14.198953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758551    8.876771   16.271010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475705    6.650566   16.316281    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191451    8.879537   16.268823    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292847    1.219828   20.050818    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064026    2.075445   19.102590    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865271    2.073773   20.983265    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920808    4.257122   19.968531    ( 0.0000,  0.0000,  0.0000)
  52 H      2.465774    4.540230   17.345776    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633570    3.568331   20.096232    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954377    4.674894   19.036934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515439    1.283121   20.869102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243410    3.428335   20.308244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433224    5.902683   20.800662    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720008    6.644327   20.962247    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799938    8.695313   20.047326    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007185    8.797733   19.035011    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593842    7.819153   20.453033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969528    8.457319   18.978891    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685810    5.592722   20.439839    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601544    7.190569   20.574056    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474769    2.100807   20.003884    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897188    4.214305   19.758091    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095909    8.676431   19.934468    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900578    2.133562   21.223793    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026359    6.777817   21.069437    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820312    8.710861   19.999258    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103700    4.463810   19.989163    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151856    6.399724   20.831187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:50  -5.35   +inf  -266.272796    2             
iter:   2  20:08:54  -6.43  -4.06  -266.272655    2             
iter:   3  20:09:59  -6.80  -4.15  -266.272559    2             
iter:   4  20:11:04  -5.42  -4.27  -266.272768    2             
iter:   5  20:12:09  -6.40  -4.37  -266.272497    2             
iter:   6  20:13:14  -6.27  -4.58  -266.272450    2             
iter:   7  20:14:19  -7.35  -4.87  -266.272456    2             
iter:   8  20:15:24  -7.50  -4.95  -266.272446    2             

Converged after 8 iterations.

Dipole moment: (28.701683, 30.119656, -1.132187) |e|*Ang

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

Kinetic:       -607.712975
Potential:     +455.846157
External:        +0.000000
XC:            -125.024384
Entropy (-ST):   -0.539577
Local:          +10.888545
--------------------------
Free energy:   -266.542234
Extrapolated:  -266.272446

Fermi level: -3.25586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53560    0.23563
  0   295     -3.42228    0.21020
  0   296     -3.37382    0.19122
  0   297     -3.27440    0.13656

  1   294     -3.63829    0.24466
  1   295     -3.56238    0.23886
  1   296     -3.48712    0.22748
  1   297     -3.37602    0.19220



Forces in eV/Ang:
  0 Cu    0.01463   -0.00021    0.03902
  1 Cu   -0.00244   -0.01234    0.03798
  2 Cu   -0.01153    0.00058    0.03688
  3 Cu   -0.00044   -0.00224    0.04515
  4 Cu    0.05585   -0.02038   -0.07732
  5 Cu    0.01784   -0.02192   -0.00177
  6 Cu    0.00444    0.03774    0.05009
  7 Cu   -0.00543   -0.00396   -0.02305
  8 Cu   -0.00225   -0.00246   -0.00087
  9 Cu   -0.00170   -0.00364    0.00032
 10 Cu   -0.00238   -0.00184    0.00136
 11 Cu   -0.00432   -0.00257    0.00163
 12 Cu   -0.00896   -0.00486   -0.00328
 13 Cu   -0.00528   -0.00432   -0.00433
 14 Cu   -0.00767   -0.00448   -0.00146
 15 Cu   -0.00511   -0.00219   -0.00564
 16 Cu    0.00487    0.00420    0.02606
 17 Cu    0.00254    0.01073    0.03156
 18 Cu   -0.00216   -0.00021    0.05501
 19 Cu   -0.00033    0.01433    0.03875
 20 Cu    0.01231   -0.00561   -0.02582
 21 Cu    0.01535   -0.02415   -0.01569
 22 Cu   -0.00787   -0.01144   -0.05343
 23 Cu   -0.00111   -0.00165   -0.00274
 24 Cu   -0.00226   -0.00308    0.00117
 25 Cu   -0.00127   -0.00276    0.00032
 26 Cu   -0.00099   -0.00265    0.00027
 27 Cu   -0.00636   -0.00166   -0.00443
 28 Cu   -0.00305   -0.00519   -0.00180
 29 Cu   -0.00274   -0.00255   -0.00263
 30 Cu   -0.00230   -0.00167    0.06339
 31 Cu    0.00316   -0.00696    0.03851
 32 Cu    0.02842    0.00432   -0.03401
 33 Cu   -0.01239   -0.02071   -0.08655
 34 Cu   -0.00120   -0.00405   -0.00286
 35 Cu   -0.00223   -0.00220   -0.00009
 36 Cu   -0.01058   -0.00023   -0.00778
 37 Cu   -0.00298   -0.00414   -0.00052
 38 Cu   -0.00195   -0.00049    0.05588
 39 Cu   -0.00148    0.00571    0.05043
 40 Cu    0.00998    0.00599   -0.06427
 41 Cu    0.01445   -0.01407   -0.03264
 42 Cu    0.02752    0.01931   -0.04377
 43 Cu   -0.00254   -0.00118   -0.00410
 44 Cu   -0.00134   -0.00333    0.00059
 45 Cu   -0.00354   -0.00162   -0.00162
 46 Cu   -0.00292   -0.00140   -0.00475
 47 Cu   -0.00242   -0.00369   -0.00138
 48 H     0.02269   -0.03675    0.00514
 49 H     0.04649    0.00122    0.14664
 50 H    -0.01550   -0.00173    0.03342
 51 H     0.01260   -0.00598    0.01123
 52 H    -0.08166    0.11679    0.00384
 53 H     0.00515    0.01452    0.00049
 54 H    -0.00185    0.00747   -0.04312
 55 H    -0.00107   -0.01471    0.02175
 56 H     0.00237   -0.00960    0.02351
 57 H    -0.00125    0.00408    0.00287
 58 H     0.00031    0.00001    0.00138
 59 H     0.00801    0.00005    0.00104
 60 H     0.00936    0.01044   -0.02059
 61 H     0.00116    0.00084    0.00085
 62 H     0.00173    0.00046    0.00782
 63 H    -0.00327   -0.00849    0.00432
 64 H     0.00651   -0.00994    0.00321
 65 O    -0.08674    0.03149   -0.13481
 66 O    -0.01285    0.00164    0.02326
 67 O     0.00302   -0.00687   -0.00660
 68 O     0.02691    0.00643    0.03229
 69 O     0.00340   -0.00524   -0.00027
 70 O    -0.00885   -0.00186    0.03038
 71 O    -0.00106   -0.02581    0.04889
 72 O    -0.00241    0.01468    0.00015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.185091    1.478390   14.192136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471919    3.695591   14.174619    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749677    1.477225   14.196902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023228    3.703718   14.215732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344920    4.432862   16.275349    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059188    2.190762   16.288084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788058    4.420505   16.355858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479365    2.192149   16.288153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751660    5.918716   14.204873    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036823    8.150581   14.190237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319386    5.923038   14.193174    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602768    8.154028   14.187668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612812    6.668067   16.273110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332668    8.888386   16.285968    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057799    6.669568   16.282793    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319522    1.473580   14.183909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621434    3.705272   14.199869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193744    4.424424   16.298699    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612844    2.197240   16.269554    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179327    5.924802   14.187379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465052    8.134528   14.198725    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758414    8.877028   16.270996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475525    6.651234   16.315630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191277    8.879776   16.268827    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292916    1.219855   20.050838    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063675    2.075386   19.103284    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865318    2.073781   20.983844    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920706    4.257022   19.968226    ( 0.0000,  0.0000,  0.0000)
  52 H      2.465219    4.536199   17.346133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633468    3.568316   20.096289    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954019    4.675026   19.037081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515608    1.282951   20.869554    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243406    3.428257   20.307592    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433288    5.902585   20.800924    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720045    6.644186   20.962277    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800035    8.695200   20.047454    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007444    8.797817   19.035248    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593908    7.819222   20.453084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969560    8.457383   18.979031    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685797    5.592572   20.439753    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601494    7.190383   20.574078    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474651    2.100823   20.003806    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897180    4.214129   19.757583    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095959    8.676423   19.934505    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900595    2.133665   21.223888    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026338    6.777795   21.069499    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820414    8.710727   19.999503    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103582    4.463765   19.989307    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151740    6.399451   20.831337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:02  -5.50   +inf  -266.272666    2             
iter:   2  20:21:07  -5.91  -3.89  -266.272440    2             
iter:   3  20:22:12  -6.69  -4.03  -266.272203    2             
iter:   4  20:23:17  -6.00  -4.43  -266.272182    2             
iter:   5  20:24:22  -6.95  -4.71  -266.272146    2             
iter:   6  20:25:27  -7.05  -4.78  -266.272148    2             
iter:   7  20:26:32  -8.07  -5.05  -266.272145    2             

Converged after 7 iterations.

Dipole moment: (28.717855, 30.102903, -1.132647) |e|*Ang

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

Kinetic:       -607.737049
Potential:     +455.867096
External:        +0.000000
XC:            -125.025883
Entropy (-ST):   -0.539569
Local:          +10.893475
--------------------------
Free energy:   -266.541929
Extrapolated:  -266.272145

Fermi level: -3.25603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53581    0.23564
  0   295     -3.42246    0.21020
  0   296     -3.37399    0.19122
  0   297     -3.27455    0.13654

  1   294     -3.63840    0.24465
  1   295     -3.56254    0.23886
  1   296     -3.48729    0.22748
  1   297     -3.37616    0.19219



Forces in eV/Ang:
  0 Cu    0.01462   -0.00025    0.03941
  1 Cu   -0.00244   -0.01228    0.03792
  2 Cu   -0.01150    0.00069    0.03717
  3 Cu   -0.00050   -0.00223    0.04517
  4 Cu    0.05593   -0.01995   -0.07695
  5 Cu    0.01757   -0.02204   -0.00178
  6 Cu    0.00425    0.03808    0.05051
  7 Cu   -0.00547   -0.00431   -0.02242
  8 Cu   -0.00297   -0.00258   -0.00029
  9 Cu   -0.00181   -0.00337    0.00059
 10 Cu   -0.00190   -0.00203    0.00181
 11 Cu   -0.00365   -0.00263    0.00180
 12 Cu   -0.00833   -0.00433   -0.00204
 13 Cu   -0.00500   -0.00463   -0.00416
 14 Cu   -0.00713   -0.00174    0.00074
 15 Cu   -0.00463   -0.00328   -0.00564
 16 Cu    0.00486    0.00419    0.02656
 17 Cu    0.00259    0.01072    0.03227
 18 Cu   -0.00221   -0.00013    0.05577
 19 Cu   -0.00051    0.01424    0.03975
 20 Cu    0.01212   -0.00574   -0.02535
 21 Cu    0.01502   -0.02394   -0.01538
 22 Cu   -0.00793   -0.01127   -0.05295
 23 Cu   -0.00113   -0.00186   -0.00261
 24 Cu   -0.00151   -0.00273    0.00143
 25 Cu   -0.00106   -0.00246    0.00046
 26 Cu   -0.00118   -0.00224    0.00059
 27 Cu   -0.00564   -0.00214   -0.00111
 28 Cu   -0.00330   -0.00509   -0.00095
 29 Cu   -0.00314   -0.00256    0.00141
 30 Cu   -0.00233   -0.00159    0.06353
 31 Cu    0.00323   -0.00694    0.03837
 32 Cu    0.02849    0.00398   -0.03299
 33 Cu   -0.01252   -0.02059   -0.08582
 34 Cu   -0.00082   -0.00391   -0.00154
 35 Cu   -0.00265   -0.00221    0.00037
 36 Cu   -0.01060    0.00233   -0.00606
 37 Cu   -0.00347   -0.00412   -0.00271
 38 Cu   -0.00188   -0.00051    0.05630
 39 Cu   -0.00134    0.00557    0.05155
 40 Cu    0.00987    0.00578   -0.06425
 41 Cu    0.01452   -0.01466   -0.03298
 42 Cu    0.02779    0.01977   -0.04402
 43 Cu   -0.00273   -0.00109   -0.00350
 44 Cu   -0.00148   -0.00290    0.00084
 45 Cu   -0.00290   -0.00190    0.00185
 46 Cu   -0.00295   -0.00307    0.00019
 47 Cu   -0.00255   -0.00406   -0.00013
 48 H     0.02059   -0.03357    0.00451
 49 H     0.03589    0.00108    0.12569
 50 H    -0.01273   -0.00177    0.03319
 51 H     0.01796   -0.00619    0.00960
 52 H    -0.08120    0.11199    0.00437
 53 H     0.00429    0.01243    0.00104
 54 H    -0.00168    0.00730   -0.04083
 55 H    -0.00033   -0.01291    0.02271
 56 H     0.00340   -0.01289    0.02594
 57 H    -0.00198    0.00599    0.00335
 58 H    -0.00016   -0.00007    0.00139
 59 H     0.00809   -0.00018    0.00091
 60 H     0.00868    0.01014   -0.01835
 61 H     0.00131    0.00059    0.00051
 62 H     0.00137   -0.00114    0.00285
 63 H    -0.00390   -0.00962    0.00355
 64 H     0.00794   -0.01236    0.00396
 65 O    -0.08211    0.03354   -0.12227
 66 O    -0.02173    0.00705    0.02256
 67 O     0.00287   -0.00484   -0.00186
 68 O     0.02485    0.00535    0.03308
 69 O     0.00499   -0.00713   -0.00132
 70 O    -0.01026   -0.00104    0.02905
 71 O    -0.00010   -0.02595    0.04911
 72 O    -0.00334    0.01923   -0.00120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185048    1.478469   14.192258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471797    3.695631   14.174603    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749477    1.477312   14.197028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023091    3.703690   14.215741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344574    4.432961   16.275382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059055    2.190827   16.288035    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787630    4.420914   16.355955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479131    2.192640   16.288566    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751577    5.918664   14.204932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036699    8.150573   14.190237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319309    5.923000   14.193202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602634    8.153992   14.187678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612687    6.668107   16.273196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332460    8.888297   16.285985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057490    6.669591   16.282816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319408    1.473538   14.183892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621263    3.705197   14.199876    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193398    4.424812   16.298620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612521    2.197248   16.269610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179208    5.924740   14.187411    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464923    8.134712   14.198469    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758248    8.877335   16.270989    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475308    6.651998   16.314905    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191075    8.880059   16.268820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293292    1.219436   20.050935    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063924    2.075359   19.105639    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865169    2.073798   20.984626    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920844    4.256891   19.967772    ( 0.0000,  0.0000,  0.0000)
  52 H      2.464531    4.531275   17.346587    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633459    3.568474   20.096345    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953494    4.675329   19.036684    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515741    1.282616   20.870054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243444    3.428031   20.306881    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433326    5.902566   20.801260    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720072    6.644015   20.962318    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800241    8.695062   20.047592    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007810    8.797953   19.035213    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593995    7.819320   20.453133    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969611    8.457452   18.979214    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685730    5.592286   20.439586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601540    7.189993   20.574156    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473446    2.101307   20.002048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896843    4.214082   19.756978    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096053    8.676356   19.934524    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900897    2.133921   21.224022    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026367    6.777670   21.069545    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820374    8.710545   20.000131    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103471    4.463384   19.990092    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151539    6.399382   20.831468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:16  -5.17   +inf  -266.272280    3             
iter:   2  20:33:20  -6.39  -3.98  -266.272157    2             
iter:   3  20:34:25  -6.61  -4.05  -266.272115    2             
iter:   4  20:35:30  -5.83  -4.08  -266.272008    3             
iter:   5  20:36:35  -6.58  -4.30  -266.271905    2             
iter:   6  20:37:40  -6.60  -4.55  -266.271909    2             
iter:   7  20:38:45  -7.15  -4.69  -266.271918    1             
iter:   8  20:39:50  -7.58  -4.85  -266.271909    2             

Converged after 8 iterations.

Dipole moment: (28.726681, 30.084040, -1.132347) |e|*Ang

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

Kinetic:       -607.680137
Potential:     +455.830979
External:        +0.000000
XC:            -125.049328
Entropy (-ST):   -0.539547
Local:          +10.896351
--------------------------
Free energy:   -266.541682
Extrapolated:  -266.271909

Fermi level: -3.25552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53524    0.23563
  0   295     -3.42188    0.21018
  0   296     -3.37356    0.19126
  0   297     -3.27393    0.13648

  1   294     -3.63786    0.24465
  1   295     -3.56198    0.23885
  1   296     -3.48676    0.22748
  1   297     -3.37563    0.19218



Forces in eV/Ang:
  0 Cu    0.01464   -0.00058    0.04035
  1 Cu   -0.00251   -0.01227    0.03900
  2 Cu   -0.01151    0.00025    0.03815
  3 Cu   -0.00039   -0.00221    0.04628
  4 Cu    0.05564   -0.01993   -0.07660
  5 Cu    0.01771   -0.02191   -0.00175
  6 Cu    0.00413    0.03840    0.05020
  7 Cu   -0.00607   -0.00457   -0.02207
  8 Cu   -0.00308   -0.00249    0.00022
  9 Cu   -0.00189   -0.00309    0.00003
 10 Cu   -0.00192   -0.00196    0.00148
 11 Cu   -0.00376   -0.00195    0.00236
 12 Cu   -0.00804   -0.00646    0.00016
 13 Cu   -0.00416   -0.00379   -0.00060
 14 Cu   -0.00617   -0.00443    0.00181
 15 Cu   -0.00577   -0.00319   -0.00250
 16 Cu    0.00487    0.00467    0.02731
 17 Cu    0.00252    0.01065    0.03294
 18 Cu   -0.00223    0.00028    0.05643
 19 Cu   -0.00036    0.01427    0.04017
 20 Cu    0.01203   -0.00626   -0.02488
 21 Cu    0.01489   -0.02350   -0.01472
 22 Cu   -0.00778   -0.01084   -0.05258
 23 Cu   -0.00110   -0.00111   -0.00439
 24 Cu   -0.00189   -0.00334    0.00080
 25 Cu   -0.00143   -0.00221   -0.00003
 26 Cu   -0.00088   -0.00252    0.00047
 27 Cu   -0.00735   -0.00106   -0.00069
 28 Cu   -0.00241   -0.00278    0.00131
 29 Cu   -0.00131   -0.00171    0.00135
 30 Cu   -0.00234   -0.00213    0.06462
 31 Cu    0.00319   -0.00689    0.03955
 32 Cu    0.02868    0.00368   -0.03292
 33 Cu   -0.01242   -0.02030   -0.08568
 34 Cu   -0.00090   -0.00380   -0.00036
 35 Cu   -0.00263   -0.00159    0.00098
 36 Cu   -0.01218   -0.00062   -0.00375
 37 Cu   -0.00336   -0.00355   -0.00087
 38 Cu   -0.00186    0.00001    0.05720
 39 Cu   -0.00142    0.00552    0.05198
 40 Cu    0.00972    0.00506   -0.06358
 41 Cu    0.01448   -0.01508   -0.03202
 42 Cu    0.02754    0.02031   -0.04325
 43 Cu   -0.00270   -0.00037   -0.00543
 44 Cu   -0.00131   -0.00353    0.00012
 45 Cu   -0.00254    0.00029    0.00385
 46 Cu   -0.00334   -0.00248   -0.00019
 47 Cu   -0.00401   -0.00135    0.00155
 48 H    -0.00919    0.01107   -0.00272
 49 H    -0.04131   -0.00457   -0.04383
 50 H     0.00972   -0.00232    0.02605
 51 H     0.00175   -0.00585    0.01367
 52 H    -0.08035    0.10737    0.00507
 53 H    -0.00671   -0.00567    0.00302
 54 H     0.00736   -0.00582    0.01508
 55 H     0.00609    0.00215    0.02809
 56 H     0.00054   -0.00695    0.02299
 57 H     0.00034    0.00026    0.00164
 58 H     0.00030    0.00010    0.00147
 59 H     0.00047    0.00017    0.00166
 60 H     0.00215    0.00755    0.01325
 61 H     0.00043   -0.00089    0.00103
 62 H     0.00005   -0.00259   -0.00539
 63 H    -0.00041   -0.00259    0.00664
 64 H    -0.00007   -0.00105    0.00048
 65 O     0.03152   -0.00994    0.06132
 66 O    -0.00083    0.00144    0.02542
 67 O     0.00018    0.00447    0.00790
 68 O    -0.00729   -0.00784    0.03098
 69 O     0.00126   -0.00028   -0.00064
 70 O     0.00398    0.00548   -0.00636
 71 O     0.00082    0.00445   -0.01331
 72 O     0.00335   -0.00041   -0.00096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184976    1.478563   14.192420    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471642    3.695678   14.174591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749243    1.477416   14.197188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022921    3.703665   14.215770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344155    4.433042   16.275440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058878    2.190931   16.288030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787115    4.421391   16.356094    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478827    2.193225   16.289083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751473    5.918620   14.204954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036546    8.150549   14.190240    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319206    5.922968   14.193239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602480    8.153945   14.187697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612486    6.668187   16.273313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332212    8.888220   16.286031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057151    6.669654   16.282864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319267    1.473483   14.183900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621046    3.705123   14.199900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192949    4.425257   16.298541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612131    2.197286   16.269673    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179055    5.924696   14.187403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464768    8.134928   14.198164    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758049    8.877752   16.271029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475031    6.652898   16.314077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190806    8.880447   16.268831    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293534    1.219238   20.051001    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063552    2.075272   19.107117    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865169    2.073820   20.985557    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921010    4.256723   19.967183    ( 0.0000,  0.0000,  0.0000)
  52 H      2.463658    4.525123   17.347185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633375    3.568532   20.096438    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952910    4.675622   19.036586    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515946    1.282342   20.870723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243485    3.427711   20.306028    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433373    5.902547   20.801668    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720092    6.643807   20.962376    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800454    8.694897   20.047756    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008203    8.798116   19.035398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594096    7.819432   20.453191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969664    8.457499   18.979302    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685653    5.591944   20.439357    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601567    7.189533   20.574246    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472867    2.101624   20.001405    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896447    4.214107   19.756296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096156    8.676378   19.934699    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900992    2.134143   21.224178    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026396    6.777532   21.069582    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820406    8.710421   20.000622    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103388    4.463109   19.990594    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151344    6.399225   20.831578    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:29  -5.21   +inf  -266.271523    2             
iter:   2  20:45:34  -5.94  -3.85  -266.271341    2             
iter:   3  20:46:39  -6.63  -3.98  -266.271115    2             
iter:   4  20:47:44  -6.20  -4.23  -266.271115    2             
iter:   5  20:48:49  -6.73  -4.41  -266.271077    2             
iter:   6  20:49:54  -7.09  -4.60  -266.271065    2             
iter:   7  20:50:59  -6.95  -4.75  -266.271059    2             
iter:   8  20:52:04  -8.01  -4.95  -266.271056    2             

Converged after 8 iterations.

Dipole moment: (28.745935, 30.054074, -1.130626) |e|*Ang

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

Kinetic:       -607.533572
Potential:     +455.707122
External:        +0.000000
XC:            -125.069222
Entropy (-ST):   -0.539569
Local:          +10.894400
--------------------------
Free energy:   -266.540840
Extrapolated:  -266.271056

Fermi level: -3.25455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53424    0.23563
  0   295     -3.42096    0.21020
  0   296     -3.37271    0.19131
  0   297     -3.27299    0.13650

  1   294     -3.63670    0.24464
  1   295     -3.56087    0.23884
  1   296     -3.48581    0.22748
  1   297     -3.37457    0.19214



Forces in eV/Ang:
  0 Cu    0.01450   -0.00030    0.03934
  1 Cu   -0.00258   -0.01225    0.03747
  2 Cu   -0.01134    0.00072    0.03697
  3 Cu   -0.00050   -0.00230    0.04480
  4 Cu    0.05575   -0.01991   -0.07685
  5 Cu    0.01719   -0.02139   -0.00249
  6 Cu    0.00402    0.03837    0.05028
  7 Cu   -0.00609   -0.00429   -0.02207
  8 Cu   -0.00359   -0.00203   -0.00067
  9 Cu   -0.00203   -0.00409   -0.00030
 10 Cu   -0.00158   -0.00166    0.00127
 11 Cu   -0.00346   -0.00314    0.00142
 12 Cu   -0.00755   -0.00544   -0.00446
 13 Cu   -0.00581   -0.00406   -0.00594
 14 Cu   -0.00846   -0.00269    0.00032
 15 Cu   -0.00440   -0.00307   -0.00738
 16 Cu    0.00492    0.00428    0.02638
 17 Cu    0.00260    0.01069    0.03223
 18 Cu   -0.00237   -0.00002    0.05574
 19 Cu   -0.00056    0.01423    0.03982
 20 Cu    0.01188   -0.00588   -0.02555
 21 Cu    0.01458   -0.02402   -0.01559
 22 Cu   -0.00796   -0.01144   -0.05322
 23 Cu   -0.00128   -0.00189   -0.00448
 24 Cu   -0.00115   -0.00138    0.00012
 25 Cu   -0.00109   -0.00239   -0.00091
 26 Cu   -0.00105   -0.00067   -0.00073
 27 Cu   -0.00596   -0.00149   -0.00294
 28 Cu   -0.00338   -0.00294   -0.00330
 29 Cu   -0.00228   -0.00138   -0.00058
 30 Cu   -0.00236   -0.00175    0.06324
 31 Cu    0.00339   -0.00689    0.03783
 32 Cu    0.02886    0.00398   -0.03249
 33 Cu   -0.01280   -0.02074   -0.08559
 34 Cu   -0.00059   -0.00315   -0.00114
 35 Cu   -0.00268   -0.00261   -0.00012
 36 Cu   -0.00911    0.00140   -0.00584
 37 Cu   -0.00280   -0.00329   -0.00638
 38 Cu   -0.00177   -0.00044    0.05608
 39 Cu   -0.00129    0.00547    0.05171
 40 Cu    0.00957    0.00552   -0.06502
 41 Cu    0.01444   -0.01518   -0.03393
 42 Cu    0.02783    0.02021   -0.04524
 43 Cu   -0.00294   -0.00086   -0.00520
 44 Cu   -0.00148   -0.00170   -0.00020
 45 Cu   -0.00279    0.00025    0.00074
 46 Cu   -0.00349   -0.00357   -0.00012
 47 Cu   -0.00261   -0.00208   -0.00221
 48 H    -0.02445    0.03324   -0.00645
 49 H    -0.07897   -0.00804   -0.12452
 50 H     0.01975   -0.00238    0.02295
 51 H    -0.01932   -0.00514    0.01855
 52 H    -0.07921    0.10009    0.00445
 53 H    -0.01238   -0.01445    0.00393
 54 H     0.01233   -0.01326    0.04815
 55 H     0.00905    0.00906    0.03076
 56 H    -0.00352    0.00160    0.01787
 57 H     0.00342   -0.00651   -0.00015
 58 H     0.00116    0.00030    0.00160
 59 H    -0.00436    0.00035    0.00229
 60 H    -0.00127    0.00617    0.03039
 61 H    -0.00014   -0.00190    0.00172
 62 H     0.00041   -0.00153   -0.00193
 63 H     0.00268    0.00408    0.00959
 64 H    -0.00808    0.00990   -0.00288
 65 O     0.08633   -0.03696    0.14732
 66 O     0.02583   -0.00841    0.03006
 67 O    -0.00266    0.00619    0.00480
 68 O    -0.02192   -0.01378    0.02991
 69 O    -0.00323    0.00669    0.00123
 70 O     0.01370    0.00784   -0.02483
 71 O     0.00143    0.02381   -0.04826
 72 O     0.00810   -0.01926   -0.00126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184863    1.478678   14.192604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471448    3.695708   14.174576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748980    1.477543   14.197378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.703621   14.215803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.343668    4.433121   16.275435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058620    2.191065   16.287966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786465    4.421966   16.356246    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478474    2.193903   16.289605    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751342    5.918570   14.204932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036377    8.150547   14.190233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319083    5.922938   14.193268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602301    8.153920   14.187702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612230    6.668299   16.273416    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331905    8.888151   16.286020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056762    6.669760   16.282902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319106    1.473425   14.183918    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620780    3.705028   14.199921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192446    4.425796   16.298418    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611684    2.197357   16.269637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178863    5.924659   14.187355    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464584    8.135209   14.197806    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757810    8.878275   16.271058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474690    6.653908   16.313147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190496    8.880925   16.268787    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293342    1.219694   20.050962    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061808    2.075053   19.106138    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865516    2.073849   20.986591    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920801    4.256531   19.966543    ( 0.0000,  0.0000,  0.0000)
  52 H      2.462583    4.517676   17.347915    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633104    3.568318   20.096588    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952362    4.675762   19.037432    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516282    1.282266   20.871627    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243454    3.427455   20.304926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433488    5.902398   20.802114    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720124    6.643564   20.962456    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800583    8.694706   20.047961    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008558    8.798286   19.036140    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594200    7.819538   20.453269    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969728    8.457543   18.979357    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685626    5.591672   20.439117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601420    7.189210   20.574282    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473991    2.101248   20.003572    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896508    4.214020   19.755627    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096215    8.676526   19.934977    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900591    2.134217   21.224350    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026337    6.777513   21.069646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820699    8.710404   20.000619    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103348    4.463316   19.990130    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151243    6.398611   20.831660    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:43  -5.04   +inf  -266.271260    3             
iter:   2  20:57:48  -6.48  -4.00  -266.271035    2             
iter:   3  20:58:52  -5.88  -4.12  -266.270907    3             
iter:   4  20:59:57  -6.14  -4.08  -266.270891    2             
iter:   5  21:01:02  -6.56  -4.24  -266.270821    2             
iter:   6  21:02:07  -6.48  -4.46  -266.270784    2             
iter:   7  21:03:12  -6.58  -4.65  -266.270791    2             
iter:   8  21:04:17  -8.01  -4.74  -266.270784    2             

Converged after 8 iterations.

Dipole moment: (28.786481, 30.016022, -1.130391) |e|*Ang

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

Kinetic:       -607.629492
Potential:     +455.780958
External:        +0.000000
XC:            -125.039542
Entropy (-ST):   -0.539600
Local:          +10.887092
--------------------------
Free energy:   -266.540584
Extrapolated:  -266.270784

Fermi level: -3.25449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53420    0.23563
  0   295     -3.42088    0.21019
  0   296     -3.37272    0.19134
  0   297     -3.27291    0.13648

  1   294     -3.63658    0.24464
  1   295     -3.56071    0.23883
  1   296     -3.48578    0.22748
  1   297     -3.37448    0.19213



Forces in eV/Ang:
  0 Cu    0.01482    0.00024    0.03871
  1 Cu   -0.00258   -0.01265    0.03816
  2 Cu   -0.01167    0.00087    0.03659
  3 Cu   -0.00022   -0.00255    0.04541
  4 Cu    0.05526   -0.02138   -0.07652
  5 Cu    0.01774   -0.01930   -0.00275
  6 Cu    0.00393    0.03766    0.04873
  7 Cu   -0.00688   -0.00323   -0.02212
  8 Cu   -0.00193   -0.00218   -0.00217
  9 Cu   -0.00148   -0.00238   -0.00111
 10 Cu   -0.00212   -0.00184   -0.00011
 11 Cu   -0.00494   -0.00124    0.00152
 12 Cu   -0.00830   -0.00431   -0.00227
 13 Cu   -0.00343   -0.00329   -0.00136
 14 Cu   -0.00905   -0.00049   -0.00093
 15 Cu   -0.00547   -0.00212   -0.00708
 16 Cu    0.00497    0.00446    0.02562
 17 Cu    0.00228    0.01069    0.03046
 18 Cu   -0.00214   -0.00029    0.05420
 19 Cu    0.00006    0.01449    0.03720
 20 Cu    0.01195   -0.00584   -0.02529
 21 Cu    0.01512   -0.02440   -0.01473
 22 Cu   -0.00792   -0.01182   -0.05314
 23 Cu   -0.00213   -0.00073   -0.00157
 24 Cu   -0.00257   -0.00295    0.00092
 25 Cu   -0.00190   -0.00193    0.00056
 26 Cu   -0.00043   -0.00203   -0.00015
 27 Cu   -0.00559   -0.00059   -0.00595
 28 Cu   -0.00193   -0.00225    0.00013
 29 Cu   -0.00357   -0.00193   -0.00347
 30 Cu   -0.00234   -0.00177    0.06347
 31 Cu    0.00310   -0.00714    0.03901
 32 Cu    0.02869    0.00498   -0.03385
 33 Cu   -0.01270   -0.02129   -0.08608
 34 Cu   -0.00174   -0.00339   -0.00283
 35 Cu   -0.00155   -0.00037   -0.00108
 36 Cu   -0.00751    0.00215   -0.00804
 37 Cu   -0.00391   -0.00345    0.00451
 38 Cu   -0.00204   -0.00037    0.05553
 39 Cu   -0.00159    0.00558    0.04872
 40 Cu    0.00856    0.00512   -0.06418
 41 Cu    0.01504   -0.01458   -0.03205
 42 Cu    0.02694    0.01940   -0.04367
 43 Cu   -0.00135   -0.00022   -0.00323
 44 Cu   -0.00043   -0.00368    0.00213
 45 Cu   -0.00419   -0.00237   -0.00349
 46 Cu   -0.00242   -0.00328   -0.00344
 47 Cu   -0.00233   -0.00337   -0.00015
 48 H     0.00071   -0.00514    0.00033
 49 H    -0.00494   -0.00317    0.03607
 50 H    -0.00130   -0.00151    0.02835
 51 H    -0.00988   -0.00582    0.01695
 52 H    -0.07705    0.09205    0.00436
 53 H    -0.00283    0.00125    0.00170
 54 H     0.00395   -0.00217   -0.00110
 55 H     0.00295   -0.00415    0.02472
 56 H    -0.00242   -0.00044    0.02076
 57 H     0.00208   -0.00326    0.00052
 58 H     0.00012    0.00038    0.00162
 59 H     0.00141    0.00099    0.00137
 60 H     0.00433    0.00903    0.00142
 61 H     0.00026   -0.00034    0.00138
 62 H     0.00188    0.00103    0.00860
 63 H     0.00025   -0.00118    0.00774
 64 H    -0.00232    0.00215   -0.00006
 65 O    -0.01393   -0.00028   -0.01908
 66 O     0.01660   -0.00836    0.03096
 67 O     0.00028   -0.00454   -0.00770
 68 O     0.00703   -0.00221    0.02816
 69 O    -0.00155    0.00322    0.00207
 70 O     0.00343    0.00223    0.00530
 71 O     0.00084   -0.00158    0.00281
 72 O     0.00444   -0.00568   -0.00166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184735    1.478814   14.192777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471218    3.695756   14.174535    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748666    1.477690   14.197572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022451    3.703594   14.215842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.343069    4.433219   16.275400    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058314    2.191253   16.287936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.785623    4.422716   16.356378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478029    2.194715   16.290131    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751156    5.918538   14.204924    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036150    8.150529   14.190234    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318913    5.922920   14.193323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602105    8.153889   14.187705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611907    6.668470   16.273425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331555    8.888107   16.286020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056276    6.669907   16.282853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318888    1.473354   14.183905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620478    3.704960   14.199911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191907    4.426471   16.298176    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611133    2.197461   16.269744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178658    5.924647   14.187301    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464388    8.135519   14.197439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757483    8.878864   16.270969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474291    6.655057   16.312010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190137    8.881479   16.268725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293212    1.220044   20.050957    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060117    2.074783   19.105969    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865788    2.073910   20.987910    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920341    4.256288   19.965794    ( 0.0000,  0.0000,  0.0000)
  52 H      2.461249    4.508523   17.348808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632828    3.568142   20.096756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951658    4.675978   19.038282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516635    1.282126   20.872697    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243359    3.427224   20.303576    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433657    5.902159   20.802628    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720144    6.643276   20.962563    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800748    8.694500   20.048197    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009005    8.798542   19.036886    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594317    7.819675   20.453366    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969842    8.457646   18.979633    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685605    5.591358   20.438811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601190    7.188870   20.574318    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474827    2.100885   20.005247    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896941    4.213792   19.755015    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096289    8.676571   19.935074    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900266    2.134388   21.224522    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026207    6.777564   21.069766    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821078    8.710390   20.000726    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103351    4.463515   19.989684    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151173    6.397740   20.831695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:10:00  -4.75   +inf  -266.271161    3             
iter:   2  21:11:05  -6.13  -3.90  -266.270338    3             
iter:   3  21:12:09  -5.51  -4.04  -266.269792    3             
iter:   4  21:13:14  -5.88  -4.22  -266.269864    2             
iter:   5  21:14:19  -6.68  -4.44  -266.269830    2             
iter:   6  21:15:24  -6.05  -4.51  -266.269741    2             
iter:   7  21:16:29  -7.12  -4.69  -266.269753    2             
iter:   8  21:17:34  -7.86  -4.76  -266.269758    2             

Converged after 8 iterations.

Dipole moment: (28.836260, 29.968428, -1.130599) |e|*Ang

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

Kinetic:       -607.722899
Potential:     +455.853964
External:        +0.000000
XC:            -125.021067
Entropy (-ST):   -0.539592
Local:          +10.890040
--------------------------
Free energy:   -266.539554
Extrapolated:  -266.269758

Fermi level: -3.25445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53409    0.23562
  0   295     -3.42086    0.21020
  0   296     -3.37272    0.19136
  0   297     -3.27285    0.13646

  1   294     -3.63634    0.24463
  1   295     -3.56052    0.23881
  1   296     -3.48569    0.22748
  1   297     -3.37436    0.19209



Forces in eV/Ang:
  0 Cu    0.01446   -0.00037    0.03971
  1 Cu   -0.00269   -0.01228    0.03737
  2 Cu   -0.01120    0.00084    0.03715
  3 Cu   -0.00052   -0.00245    0.04473
  4 Cu    0.05573   -0.01963   -0.07608
  5 Cu    0.01668   -0.02066   -0.00294
  6 Cu    0.00350    0.03896    0.05052
  7 Cu   -0.00678   -0.00449   -0.02091
  8 Cu   -0.00419   -0.00195   -0.00211
  9 Cu   -0.00177   -0.00287   -0.00174
 10 Cu   -0.00101   -0.00178   -0.00001
 11 Cu   -0.00329   -0.00243    0.00005
 12 Cu   -0.00717   -0.00432   -0.00248
 13 Cu   -0.00383   -0.00328   -0.00231
 14 Cu   -0.00935   -0.00053    0.00309
 15 Cu   -0.00410   -0.00127   -0.00665
 16 Cu    0.00492    0.00445    0.02683
 17 Cu    0.00260    0.01065    0.03291
 18 Cu   -0.00253    0.00018    0.05642
 19 Cu   -0.00072    0.01421    0.04073
 20 Cu    0.01146   -0.00611   -0.02506
 21 Cu    0.01407   -0.02403   -0.01521
 22 Cu   -0.00825   -0.01148   -0.05284
 23 Cu   -0.00169   -0.00195   -0.00363
 24 Cu   -0.00054   -0.00057   -0.00061
 25 Cu   -0.00108   -0.00215   -0.00180
 26 Cu   -0.00101    0.00019   -0.00171
 27 Cu   -0.00445   -0.00117   -0.00285
 28 Cu   -0.00290   -0.00101   -0.00079
 29 Cu   -0.00341   -0.00147    0.00059
 30 Cu   -0.00246   -0.00183    0.06336
 31 Cu    0.00354   -0.00692    0.03765
 32 Cu    0.02911    0.00375   -0.03125
 33 Cu   -0.01329   -0.02079   -0.08463
 34 Cu   -0.00039   -0.00229   -0.00175
 35 Cu   -0.00280   -0.00197   -0.00178
 36 Cu   -0.00716    0.00237   -0.00612
 37 Cu   -0.00448   -0.00307    0.00077
 38 Cu   -0.00157   -0.00033    0.05630
 39 Cu   -0.00111    0.00526    0.05278
 40 Cu    0.00906    0.00523   -0.06544
 41 Cu    0.01455   -0.01597   -0.03455
 42 Cu    0.02800    0.02084   -0.04625
 43 Cu   -0.00265   -0.00051   -0.00412
 44 Cu   -0.00151   -0.00159    0.00003
 45 Cu   -0.00288   -0.00150    0.00033
 46 Cu   -0.00332   -0.00265    0.00110
 47 Cu   -0.00255   -0.00321   -0.00087
 48 H     0.02100   -0.03476    0.00620
 49 H     0.04410    0.00092    0.14441
 50 H    -0.01478   -0.00128    0.03288
 51 H     0.02164   -0.00714    0.00970
 52 H    -0.07495    0.08126    0.00346
 53 H     0.00650    0.01505   -0.00022
 54 H    -0.00398    0.00928   -0.04941
 55 H    -0.00161   -0.01390    0.02065
 56 H     0.00326   -0.01283    0.03112
 57 H    -0.00217    0.00668    0.00292
 58 H    -0.00184    0.00005    0.00132
 59 H     0.00846    0.00130    0.00005
 60 H     0.00885    0.01134   -0.02371
 61 H     0.00093    0.00068    0.00025
 62 H     0.00150   -0.00162    0.00105
 63 H    -0.00431   -0.01118    0.00362
 64 H     0.00904   -0.01365    0.00501
 65 O    -0.08831    0.03252   -0.13429
 66 O    -0.02282    0.00458    0.02584
 67 O     0.00414   -0.00747   -0.00105
 68 O     0.02712    0.00471    0.03113
 69 O     0.00521   -0.00658    0.00031
 70 O    -0.00962   -0.00252    0.03153
 71 O     0.00110   -0.02711    0.05409
 72 O    -0.00236    0.02198   -0.00253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184532    1.478971   14.192937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470942    3.695806   14.174452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748329    1.477855   14.197772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022141    3.703553   14.215850    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342378    4.433328   16.275324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057944    2.191488   16.287913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.784572    4.423634   16.356591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477517    2.195675   16.290656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750925    5.918491   14.204871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035917    8.150554   14.190203    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318717    5.922904   14.193343    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601878    8.153905   14.187665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611539    6.668684   16.273412    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331136    8.888115   16.286008    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055695    6.670102   16.282816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318647    1.473293   14.183888    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620106    3.704876   14.199853    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191327    4.427289   16.297853    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610460    2.197602   16.269899    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178404    5.924651   14.187213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464151    8.135907   14.197013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757098    8.879537   16.270857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473808    6.656349   16.310784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189723    8.882105   16.268626    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293664    1.219521   20.051137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059732    2.074562   19.109432    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865635    2.074014   20.989657    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920432    4.255953   19.964748    ( 0.0000,  0.0000,  0.0000)
  52 H      2.459629    4.497564   17.349840    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632787    3.568361   20.096895    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950593    4.676565   19.037891    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516889    1.281675   20.873853    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243345    3.426691   20.302249    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433775    5.902084   20.803274    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720099    6.642933   20.962693    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801133    8.694287   20.048432    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009664    8.798958   19.036992    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594465    7.819869   20.453454    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969999    8.457738   18.979942    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685475    5.590743   20.438327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601163    7.188105   20.574482    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473450    2.101378   20.003450    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896752    4.213758   19.754363    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096478    8.676432   19.935156    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900541    2.134838   21.224800    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026176    6.777433   21.069896    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821211    8.710260   20.001621    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103411    4.463047   19.990577    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150959    6.397316   20.831658    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:14  -4.63   +inf  -266.271415    3             
iter:   2  21:23:19  -5.51  -3.64  -266.270475    2             
iter:   3  21:24:23  -6.13  -3.72  -266.269830    2             
iter:   4  21:25:28  -4.94  -3.96  -266.269989    3             
iter:   5  21:26:33  -5.91  -4.14  -266.269360    2             
iter:   6  21:27:38  -5.91  -4.34  -266.269317    2             
iter:   7  21:28:43  -6.59  -4.51  -266.269372    2             
iter:   8  21:29:48  -7.34  -4.63  -266.269346    2             
iter:   9  21:30:53  -7.04  -4.73  -266.269308    2             
iter:  10  21:31:58  -7.41  -4.84  -266.269300    2             

Converged after 10 iterations.

Dipole moment: (28.871423, 29.914391, -1.129871) |e|*Ang

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

Kinetic:       -607.660093
Potential:     +455.813900
External:        +0.000000
XC:            -125.049730
Entropy (-ST):   -0.539603
Local:          +10.896424
--------------------------
Free energy:   -266.539102
Extrapolated:  -266.269300

Fermi level: -3.25374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53349    0.23564
  0   295     -3.42006    0.21017
  0   296     -3.37211    0.19140
  0   297     -3.27201    0.13639

  1   294     -3.63563    0.24463
  1   295     -3.55969    0.23880
  1   296     -3.48499    0.22748
  1   297     -3.37360    0.19207



Forces in eV/Ang:
  0 Cu    0.01469    0.00001    0.03967
  1 Cu   -0.00269   -0.01255    0.03821
  2 Cu   -0.01150    0.00098    0.03744
  3 Cu   -0.00035   -0.00258    0.04541
  4 Cu    0.05535   -0.02055   -0.07594
  5 Cu    0.01690   -0.01912   -0.00359
  6 Cu    0.00334    0.03860    0.04925
  7 Cu   -0.00750   -0.00384   -0.02092
  8 Cu   -0.00355   -0.00140   -0.00068
  9 Cu   -0.00172   -0.00219   -0.00104
 10 Cu   -0.00146   -0.00131    0.00038
 11 Cu   -0.00409   -0.00138    0.00208
 12 Cu   -0.00764   -0.00410   -0.00045
 13 Cu   -0.00455   -0.00193   -0.00032
 14 Cu   -0.00845   -0.00292    0.00421
 15 Cu   -0.00508   -0.00042   -0.00267
 16 Cu    0.00496    0.00457    0.02682
 17 Cu    0.00231    0.01072    0.03213
 18 Cu   -0.00238    0.00002    0.05587
 19 Cu   -0.00021    0.01442    0.03932
 20 Cu    0.01145   -0.00621   -0.02492
 21 Cu    0.01423   -0.02424   -0.01450
 22 Cu   -0.00822   -0.01166   -0.05293
 23 Cu   -0.00181   -0.00092   -0.00230
 24 Cu   -0.00141   -0.00150    0.00048
 25 Cu   -0.00190   -0.00177   -0.00039
 26 Cu   -0.00092   -0.00043   -0.00021
 27 Cu   -0.00613   -0.00017   -0.00171
 28 Cu   -0.00258   -0.00030    0.00046
 29 Cu   -0.00218   -0.00049    0.00096
 30 Cu   -0.00237   -0.00192    0.06398
 31 Cu    0.00337   -0.00712    0.03889
 32 Cu    0.02900    0.00440   -0.03197
 33 Cu   -0.01346   -0.02112   -0.08503
 34 Cu   -0.00109   -0.00179    0.00014
 35 Cu   -0.00244   -0.00102   -0.00012
 36 Cu   -0.00963    0.00025   -0.00299
 37 Cu   -0.00320   -0.00185   -0.00219
 38 Cu   -0.00177   -0.00025    0.05640
 39 Cu   -0.00132    0.00532    0.05116
 40 Cu    0.00833    0.00475   -0.06474
 41 Cu    0.01482   -0.01581   -0.03321
 42 Cu    0.02731    0.02065   -0.04542
 43 Cu   -0.00226    0.00013   -0.00361
 44 Cu   -0.00108   -0.00249    0.00099
 45 Cu   -0.00296    0.00026    0.00363
 46 Cu   -0.00350   -0.00038    0.00046
 47 Cu   -0.00343   -0.00109    0.00074
 48 H    -0.01197    0.01544   -0.00145
 49 H    -0.04842   -0.00525   -0.05842
 50 H     0.01279   -0.00260    0.02359
 51 H     0.00802   -0.00632    0.01417
 52 H    -0.07199    0.07331    0.00296
 53 H    -0.00421   -0.00401    0.00159
 54 H     0.00789   -0.00672    0.01839
 55 H     0.00542    0.00259    0.02541
 56 H     0.00144   -0.00859    0.03229
 57 H    -0.00057    0.00288    0.00100
 58 H    -0.00013    0.00033    0.00087
 59 H     0.00097    0.00193    0.00039
 60 H     0.00021    0.00765    0.01496
 61 H    -0.00002   -0.00177    0.00054
 62 H    -0.00006   -0.00453   -0.01103
 63 H    -0.00002   -0.00310    0.00782
 64 H     0.00075   -0.00059    0.00077
 65 O     0.04694   -0.01763    0.08033
 66 O    -0.00832    0.00407    0.02667
 67 O     0.00064    0.00692    0.01306
 68 O    -0.01353   -0.00895    0.02841
 69 O     0.00136   -0.00195   -0.00147
 70 O     0.00436    0.00432   -0.01208
 71 O     0.00071    0.00610   -0.02018
 72 O     0.00473    0.00087   -0.00212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184257    1.479165   14.193123    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470613    3.695874   14.174337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747949    1.478051   14.197988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021758    3.703523   14.215883    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341557    4.433451   16.275259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057470    2.191814   16.287955    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.783300    4.424666   16.356928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476895    2.196823   16.291288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750634    5.918458   14.204803    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035649    8.150597   14.190170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318463    5.922899   14.193363    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601616    8.153954   14.187621    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611062    6.668974   16.273405    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330643    8.888206   16.286019    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055038    6.670379   16.282803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318358    1.473256   14.183922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619661    3.704799   14.199786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190614    4.428203   16.297521    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609680    2.197817   16.270021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178103    5.924694   14.187094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463880    8.136351   14.196553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756639    8.880352   16.270819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473220    6.657864   16.309440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189215    8.882871   16.268532    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293803    1.219490   20.051302    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058073    2.074209   19.111040    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865815    2.074134   20.991648    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920766    4.255528   19.963487    ( 0.0000,  0.0000,  0.0000)
  52 H      2.457701    4.484448   17.351013    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632701    3.568470   20.097055    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949468    4.677105   19.038092    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517237    1.281364   20.875271    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243373    3.425921   20.300997    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433879    5.902086   20.804018    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720028    6.642534   20.962837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801555    8.694087   20.048677    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010314    8.799459   19.037514    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594623    7.820056   20.453539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970161    8.457728   18.979922    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685346    5.590016   20.437756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601127    7.187230   20.574667    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473556    2.101362   20.004060    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896273    4.213945   19.753719    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096697    8.676513   19.935649    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900290    2.135207   21.225149    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026145    6.777228   21.069982    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821479    8.710205   20.002128    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103530    4.462795   19.990797    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150790    6.396779   20.831547    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:29  -4.76   +inf  -266.269495    3             
iter:   2  21:36:34  -5.59  -3.70  -266.269134    3             
iter:   3  21:37:39  -6.40  -3.80  -266.268689    2             
iter:   4  21:38:44  -6.11  -4.08  -266.268593    3             
iter:   5  21:39:49  -6.46  -4.26  -266.268595    2             
iter:   6  21:40:54  -7.01  -4.41  -266.268582    2             
iter:   7  21:41:59  -6.77  -4.54  -266.268558    2             
iter:   8  21:43:04  -7.75  -4.79  -266.268551    2             

Converged after 8 iterations.

Dipole moment: (28.925192, 29.843321, -1.127799) |e|*Ang

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

Kinetic:       -607.551629
Potential:     +455.719212
External:        +0.000000
XC:            -125.059089
Entropy (-ST):   -0.539641
Local:          +10.892775
--------------------------
Free energy:   -266.538372
Extrapolated:  -266.268551

Fermi level: -3.25270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53247    0.23564
  0   295     -3.41904    0.21017
  0   296     -3.37124    0.19148
  0   297     -3.27093    0.13636

  1   294     -3.63450    0.24463
  1   295     -3.55838    0.23877
  1   296     -3.48396    0.22748
  1   297     -3.37241    0.19200



Forces in eV/Ang:
  0 Cu    0.01473   -0.00019    0.03823
  1 Cu   -0.00272   -0.01249    0.03598
  2 Cu   -0.01140    0.00076    0.03568
  3 Cu   -0.00026   -0.00264    0.04344
  4 Cu    0.05521   -0.02015   -0.07701
  5 Cu    0.01667   -0.01911   -0.00494
  6 Cu    0.00290    0.03948    0.04781
  7 Cu   -0.00823   -0.00440   -0.02173
  8 Cu   -0.00264   -0.00080   -0.00026
  9 Cu   -0.00198   -0.00211   -0.00211
 10 Cu   -0.00228   -0.00118    0.00072
 11 Cu   -0.00440   -0.00093    0.00184
 12 Cu   -0.00689   -0.00329   -0.00371
 13 Cu   -0.00525   -0.00225   -0.00312
 14 Cu   -0.01035   -0.00004    0.00266
 15 Cu   -0.00442   -0.00138   -0.00617
 16 Cu    0.00509    0.00489    0.02499
 17 Cu    0.00220    0.01047    0.03069
 18 Cu   -0.00239    0.00040    0.05443
 19 Cu   -0.00008    0.01433    0.03808
 20 Cu    0.01115   -0.00682   -0.02570
 21 Cu    0.01376   -0.02371   -0.01542
 22 Cu   -0.00824   -0.01107   -0.05403
 23 Cu   -0.00161   -0.00123   -0.00258
 24 Cu   -0.00084   -0.00101   -0.00093
 25 Cu   -0.00170   -0.00130   -0.00169
 26 Cu   -0.00146   -0.00007   -0.00190
 27 Cu   -0.00518   -0.00093   -0.00482
 28 Cu   -0.00309    0.00056   -0.00231
 29 Cu   -0.00250   -0.00073   -0.00251
 30 Cu   -0.00252   -0.00233    0.06205
 31 Cu    0.00332   -0.00695    0.03653
 32 Cu    0.02923    0.00387   -0.03285
 33 Cu   -0.01367   -0.02076   -0.08606
 34 Cu   -0.00105   -0.00117   -0.00012
 35 Cu   -0.00169   -0.00055   -0.00031
 36 Cu   -0.00766    0.00310   -0.00559
 37 Cu   -0.00252   -0.00171   -0.00279
 38 Cu   -0.00186    0.00017    0.05474
 39 Cu   -0.00132    0.00510    0.05022
 40 Cu    0.00820    0.00412   -0.06611
 41 Cu    0.01469   -0.01663   -0.03454
 42 Cu    0.02727    0.02177   -0.04771
 43 Cu   -0.00256   -0.00053   -0.00392
 44 Cu   -0.00103   -0.00114   -0.00075
 45 Cu   -0.00303    0.00191   -0.00017
 46 Cu   -0.00355   -0.00183   -0.00103
 47 Cu   -0.00255    0.00056   -0.00113
 48 H    -0.01299    0.01548   -0.00246
 49 H    -0.05130   -0.00651   -0.06381
 50 H     0.01019   -0.00226    0.02303
 51 H    -0.02845   -0.00478    0.02369
 52 H    -0.06900    0.05959    0.00130
 53 H    -0.00707   -0.00960    0.00171
 54 H     0.01001   -0.01089    0.03521
 55 H     0.00526    0.00215    0.02392
 56 H    -0.00553    0.00766    0.02409
 57 H     0.00373   -0.00661   -0.00187
 58 H     0.00233    0.00060    0.00068
 59 H    -0.00264    0.00251    0.00077
 60 H    -0.00093    0.00759    0.02015
 61 H    -0.00039   -0.00246    0.00148
 62 H     0.00279    0.00099    0.01099
 63 H     0.00412    0.00507    0.01242
 64 H    -0.00789    0.01229   -0.00329
 65 O     0.04689   -0.01880    0.07876
 66 O     0.04185   -0.01583    0.03203
 67 O    -0.00347    0.00050   -0.01257
 68 O    -0.01012   -0.00628    0.02278
 69 O    -0.00691    0.00859    0.00135
 70 O     0.00966    0.00448   -0.01722
 71 O    -0.00021    0.01745   -0.03723
 72 O     0.00995   -0.02177   -0.00103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183926    1.479414   14.193349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470213    3.695958   14.174148    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747491    1.478279   14.198232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021277    3.703516   14.215939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340603    4.433604   16.275089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056847    2.192220   16.287967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.781703    4.425909   16.357353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476160    2.198129   16.291893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750284    5.918425   14.204702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035359    8.150673   14.190086    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318149    5.922916   14.193335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601296    8.154050   14.187512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610483    6.669317   16.273289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330045    8.888412   16.285958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054285    6.670732   16.282696    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318015    1.473260   14.184001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619158    3.704743   14.199702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189798    4.429319   16.297076    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608801    2.198111   16.270078    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177734    5.924754   14.186921    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463571    8.136893   14.195999    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756091    8.881375   16.270737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472508    6.659557   16.307924    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188628    8.883837   16.268381    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293538    1.220025   20.051415    ( 0.0000,  0.0000,  0.0000)
  49 H      7.054831    2.073658   19.110323    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866286    2.074289   20.993930    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920109    4.255038   19.962335    ( 0.0000,  0.0000,  0.0000)
  52 H      2.455396    4.468783   17.352280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632462    3.568257   20.097245    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948361    4.677439   19.039561    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517689    1.281207   20.876970    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243208    3.425435   20.299597    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434119    5.901847   20.804774    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720009    6.642081   20.962991    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801894    8.693927   20.048950    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010914    8.800069   19.038701    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594777    7.820209   20.453654    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970429    8.457788   18.980292    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685366    5.589443   20.437255    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600776    7.186680   20.574735    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475366    2.100718   20.007394    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897224    4.213693   19.753335    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096807    8.676624   19.935719    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899557    2.135569   21.225444    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025825    6.777303   21.070112    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822091    8.710250   20.002008    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103694    4.463185   19.989648    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150861    6.395330   20.831384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:43  -4.52   +inf  -266.268893    3             
iter:   2  21:48:47  -5.80  -3.66  -266.268204    3             
iter:   3  21:49:52  -6.04  -3.84  -266.268025    3             
iter:   4  21:50:57  -5.94  -3.83  -266.267737    3             
iter:   5  21:52:02  -5.96  -3.98  -266.267612    2             
iter:   6  21:53:07  -6.24  -4.29  -266.267574    2             
iter:   7  21:54:12  -6.28  -4.37  -266.267567    2             
iter:   8  21:55:17  -7.64  -4.56  -266.267554    2             

Converged after 8 iterations.

Dipole moment: (29.016905, 29.749887, -1.127038) |e|*Ang

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

Kinetic:       -607.654587
Potential:     +455.797197
External:        +0.000000
XC:            -125.028314
Entropy (-ST):   -0.539682
Local:          +10.887991
--------------------------
Free energy:   -266.537395
Extrapolated:  -266.267554

Fermi level: -3.25193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53165    0.23563
  0   295     -3.41822    0.21016
  0   296     -3.37064    0.19155
  0   297     -3.27017    0.13637

  1   294     -3.63362    0.24462
  1   295     -3.55725    0.23873
  1   296     -3.48319    0.22748
  1   297     -3.37162    0.19199



Forces in eV/Ang:
  0 Cu    0.01453   -0.00003    0.03824
  1 Cu   -0.00311   -0.01295    0.03810
  2 Cu   -0.01147    0.00106    0.03637
  3 Cu   -0.00036   -0.00308    0.04479
  4 Cu    0.05488   -0.02230   -0.07499
  5 Cu    0.01608   -0.01537   -0.00488
  6 Cu    0.00304    0.03782    0.04846
  7 Cu   -0.00821   -0.00215   -0.01991
  8 Cu   -0.00176   -0.00022   -0.00326
  9 Cu   -0.00092   -0.00146   -0.00261
 10 Cu   -0.00201   -0.00011   -0.00106
 11 Cu   -0.00523   -0.00151    0.00095
 12 Cu   -0.00868    0.00019   -0.00398
 13 Cu   -0.00343   -0.00093   -0.00372
 14 Cu   -0.00953    0.00279    0.00120
 15 Cu   -0.00381    0.00212   -0.00807
 16 Cu    0.00497    0.00542    0.02593
 17 Cu    0.00231    0.01091    0.03000
 18 Cu   -0.00271    0.00035    0.05375
 19 Cu   -0.00022    0.01465    0.03646
 20 Cu    0.01145   -0.00566   -0.02591
 21 Cu    0.01434   -0.02540   -0.01505
 22 Cu   -0.00866   -0.01274   -0.05413
 23 Cu   -0.00310   -0.00133    0.00369
 24 Cu   -0.00153    0.00008    0.00044
 25 Cu   -0.00197   -0.00175   -0.00070
 26 Cu   -0.00089    0.00098   -0.00103
 27 Cu   -0.00088   -0.00019   -0.00685
 28 Cu   -0.00205   -0.00098   -0.00216
 29 Cu   -0.00759   -0.00179   -0.00344
 30 Cu   -0.00222   -0.00238    0.06355
 31 Cu    0.00381   -0.00751    0.03937
 32 Cu    0.02889    0.00625   -0.03212
 33 Cu   -0.01450   -0.02274   -0.08470
 34 Cu   -0.00186    0.00025   -0.00334
 35 Cu   -0.00141   -0.00093   -0.00286
 36 Cu   -0.00483    0.00514   -0.00843
 37 Cu   -0.00437   -0.00197    0.00110
 38 Cu   -0.00141    0.00009    0.05504
 39 Cu   -0.00129    0.00513    0.04769
 40 Cu    0.00643    0.00518   -0.06662
 41 Cu    0.01554   -0.01543   -0.03454
 42 Cu    0.02646    0.01980   -0.04810
 43 Cu   -0.00039   -0.00054    0.00106
 44 Cu   -0.00076   -0.00154    0.00259
 45 Cu   -0.00545   -0.00350   -0.00481
 46 Cu   -0.00241    0.00128   -0.00170
 47 Cu   -0.00049   -0.00454   -0.00218
 48 H     0.02539   -0.04258    0.00640
 49 H     0.05437    0.00061    0.16381
 50 H    -0.01991   -0.00133    0.03146
 51 H     0.02346   -0.00643    0.01253
 52 H    -0.06447    0.04175   -0.00003
 53 H     0.00884    0.01490   -0.00216
 54 H    -0.00648    0.01157   -0.06181
 55 H    -0.00148   -0.01373    0.01705
 56 H     0.00317   -0.00862    0.03824
 57 H    -0.00187    0.00597    0.00158
 58 H    -0.00362   -0.00030   -0.00028
 59 H     0.00699    0.00290   -0.00068
 60 H     0.00938    0.01253   -0.03141
 61 H     0.00093    0.00112   -0.00069
 62 H     0.00175   -0.00216   -0.00063
 63 H    -0.00415   -0.01202    0.00578
 64 H     0.01193   -0.01506    0.00549
 65 O    -0.10937    0.03963   -0.16527
 66 O    -0.02859    0.00070    0.02447
 67 O     0.00331   -0.00870    0.00051
 68 O     0.03264    0.00222    0.02635
 69 O     0.00783   -0.00504    0.00097
 70 O    -0.01076   -0.00557    0.04010
 71 O     0.00332   -0.02929    0.07080
 72 O    -0.00436    0.03053   -0.00137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183562    1.479735   14.193496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469775    3.696073   14.173859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746958    1.478575   14.198437    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020649    3.703506   14.215990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339419    4.433906   16.274784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056121    2.192747   16.287915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.779775    4.427468   16.357820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475317    2.199714   16.292365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749811    5.918382   14.204797    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035019    8.150820   14.190000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317759    5.922934   14.193290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600932    8.154233   14.187367    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609946    6.669739   16.272967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329369    8.888677   16.285825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.053231    6.671119   16.282446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317581    1.473356   14.184002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618601    3.704690   14.199501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188955    4.430722   16.296383    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607739    2.198464   16.270208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177370    5.924829   14.186869    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463230    8.137512   14.195478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755346    8.882400   16.270430    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471702    6.661532   16.306209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188032    8.884805   16.268127    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294291    1.218954   20.051808    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053875    2.073155   19.115791    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865923    2.074518   20.996907    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920351    4.254395   19.960927    ( 0.0000,  0.0000,  0.0000)
  52 H      2.452656    4.450162   17.353590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632662    3.568629   20.097322    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946665    4.678398   19.038704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518001    1.280613   20.878769    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243164    3.424631   20.298670    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434292    5.901824   20.805672    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719817    6.641537   20.963120    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802514    8.693834   20.049198    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011857    8.801009   19.038644    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594979    7.820459   20.453719    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970775    8.457801   18.980647    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685237    5.588384   20.436601    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600841    7.185446   20.575011    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473046    2.101622   20.004363    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897064    4.213584   19.753036    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097055    8.676415   19.935821    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899942    2.136237   21.225903    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025752    6.777166   21.070275    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822298    8.710029   20.003400    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104047    4.462483   19.991134    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150658    6.394890   20.831148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:56  -4.24   +inf  -266.271107    2             
iter:   2  22:01:01  -5.30  -3.48  -266.269252    2             
iter:   3  22:02:06  -5.79  -3.61  -266.268280    2             
iter:   4  22:03:11  -4.76  -3.71  -266.268196    2             
iter:   5  22:04:16  -5.58  -3.91  -266.267213    3             
iter:   6  22:05:21  -5.66  -4.13  -266.267167    2             
iter:   7  22:06:26  -6.44  -4.28  -266.267158    2             
iter:   8  22:07:31  -6.96  -4.46  -266.267131    2             
iter:   9  22:08:36  -6.87  -4.51  -266.267087    2             
iter:  10  22:09:41  -7.08  -4.60  -266.267079    2             
iter:  11  22:10:46  -7.78  -4.78  -266.267073    2             

Converged after 11 iterations.

Dipole moment: (29.070687, 29.654067, -1.126303) |e|*Ang

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

Kinetic:       -607.601133
Potential:     +455.774363
External:        +0.000000
XC:            -125.067165
Entropy (-ST):   -0.539657
Local:          +10.896691
--------------------------
Free energy:   -266.536902
Extrapolated:  -266.267073

Fermi level: -3.25082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53058    0.23564
  0   295     -3.41692    0.21009
  0   296     -3.36969    0.19163
  0   297     -3.26876    0.13618

  1   294     -3.63268    0.24463
  1   295     -3.55581    0.23869
  1   296     -3.48199    0.22746
  1   297     -3.37039    0.19194



Forces in eV/Ang:
  0 Cu    0.01488    0.00030    0.04023
  1 Cu   -0.00293   -0.01288    0.03891
  2 Cu   -0.01160    0.00135    0.03791
  3 Cu   -0.00022   -0.00296    0.04585
  4 Cu    0.05514   -0.02125   -0.07560
  5 Cu    0.01597   -0.01602   -0.00576
  6 Cu    0.00208    0.03920    0.04790
  7 Cu   -0.00913   -0.00294   -0.01961
  8 Cu   -0.00286   -0.00035   -0.00170
  9 Cu   -0.00139    0.00052   -0.00289
 10 Cu   -0.00176   -0.00062   -0.00141
 11 Cu   -0.00431    0.00058    0.00152
 12 Cu   -0.00807    0.00015    0.00122
 13 Cu   -0.00371    0.00059    0.00081
 14 Cu   -0.00635   -0.00200    0.00635
 15 Cu   -0.00505    0.00546    0.00270
 16 Cu    0.00512    0.00515    0.02738
 17 Cu    0.00186    0.01064    0.03192
 18 Cu   -0.00250    0.00024    0.05618
 19 Cu    0.00024    0.01456    0.03896
 20 Cu    0.01074   -0.00643   -0.02528
 21 Cu    0.01314   -0.02483   -0.01373
 22 Cu   -0.00866   -0.01199   -0.05351
 23 Cu   -0.00200   -0.00023    0.00064
 24 Cu   -0.00141   -0.00095   -0.00019
 25 Cu   -0.00234   -0.00074   -0.00109
 26 Cu   -0.00155    0.00011   -0.00071
 27 Cu   -0.00551    0.00107   -0.00078
 28 Cu   -0.00261   -0.00003    0.00097
 29 Cu   -0.00264    0.00019    0.00128
 30 Cu   -0.00244   -0.00229    0.06458
 31 Cu    0.00353   -0.00734    0.03980
 32 Cu    0.02886    0.00553   -0.03137
 33 Cu   -0.01492   -0.02186   -0.08519
 34 Cu   -0.00161    0.00063   -0.00043
 35 Cu   -0.00280    0.00049   -0.00119
 36 Cu   -0.01071    0.00051    0.00017
 37 Cu   -0.00341    0.00016   -0.00302
 38 Cu   -0.00176    0.00003    0.05667
 39 Cu   -0.00127    0.00490    0.05091
 40 Cu    0.00687    0.00415   -0.06538
 41 Cu    0.01506   -0.01680   -0.03327
 42 Cu    0.02676    0.02169   -0.04805
 43 Cu   -0.00170    0.00062   -0.00202
 44 Cu   -0.00110   -0.00217   -0.00069
 45 Cu   -0.00216    0.00016    0.00511
 46 Cu   -0.00352    0.00630   -0.00105
 47 Cu   -0.00432   -0.00050    0.00146
 48 H    -0.03394    0.04862   -0.00710
 49 H    -0.09518   -0.01043   -0.15969
 50 H     0.02832   -0.00399    0.01556
 51 H    -0.00043   -0.00428    0.02003
 52 H    -0.06028    0.02767   -0.00153
 53 H    -0.00978   -0.01696    0.00153
 54 H     0.01567   -0.01645    0.05950
 55 H     0.00859    0.00903    0.02323
 56 H    -0.00008    0.00051    0.03638
 57 H     0.00054   -0.00009   -0.00108
 58 H     0.00132    0.00081   -0.00085
 59 H    -0.00558    0.00312    0.00075
 60 H    -0.00524    0.00540    0.03843
 61 H    -0.00121   -0.00324    0.00078
 62 H    -0.00036   -0.00534   -0.01482
 63 H     0.00463    0.00537    0.01461
 64 H    -0.00623    0.01240   -0.00396
 65 O     0.12598   -0.05173    0.19676
 66 O     0.00258   -0.00613    0.02210
 67 O    -0.00170    0.01241    0.01677
 68 O    -0.03590   -0.01796    0.02809
 69 O    -0.00113    0.00176   -0.00103
 70 O     0.01479    0.00695   -0.04221
 71 O    -0.00305    0.03134   -0.06950
 72 O     0.01043   -0.01838    0.00136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183105    1.480123   14.193614    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469272    3.696304   14.173438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746348    1.478916   14.198574    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019881    3.703579   14.216064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337979    4.434363   16.274552    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055254    2.193462   16.287981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.777596    4.429150   16.358569    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474282    2.201740   16.293129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749242    5.918371   14.204978    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034622    8.150996   14.189886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317262    5.922987   14.193205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600490    8.154471   14.187193    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609238    6.670298   16.272665    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328573    8.889042   16.285744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.052047    6.671618   16.282239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317052    1.473565   14.184035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617918    3.704699   14.199236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187790    4.432242   16.295769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606507    2.198965   16.270235    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176950    5.924969   14.186810    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462836    8.138171   14.194859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754518    8.883570   16.270308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470735    6.664028   16.304310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187249    8.885928   16.267918    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293572    1.220082   20.051924    ( 0.0000,  0.0000,  0.0000)
  49 H      7.048887    2.072213   19.114029    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866743    2.074714   21.000037    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920579    4.253649   19.959622    ( 0.0000,  0.0000,  0.0000)
  52 H      2.449390    4.428048   17.354873    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632539    3.568260   20.097430    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945296    4.678820   19.040549    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518602    1.280523   20.881019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243117    3.423859   20.298327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434495    5.901784   20.806615    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719642    6.640939   20.963193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802902    8.693837   20.049482    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012548    8.802034   19.040258    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595138    7.820625   20.453792    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971119    8.457612   18.980347    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685327    5.587535   20.436200    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600583    7.184650   20.575106    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476411    2.100251   20.010081    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897002    4.213317   19.752823    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097239    8.676774   19.936690    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898578    2.136342   21.226732    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025567    6.777086   21.070384    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823179    8.710066   20.002879    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104339    4.463211   19.989433    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150808    6.393461   20.830944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:13  -4.12   +inf  -266.272967    3             
iter:   2  22:14:17  -4.77  -3.28  -266.270660    3             
iter:   3  22:15:22  -5.55  -3.39  -266.267675    2             
iter:   4  22:16:27  -5.20  -3.68  -266.266865    3             
iter:   5  22:17:32  -5.72  -3.85  -266.266652    3             
iter:   6  22:18:37  -6.02  -3.98  -266.266513    2             
iter:   7  22:19:42  -5.93  -4.21  -266.266463    2             
iter:   8  22:20:47  -6.87  -4.29  -266.266405    2             
iter:   9  22:21:52  -6.36  -4.35  -266.266423    2             
iter:  10  22:22:57  -7.31  -4.64  -266.266393    2             
iter:  11  22:24:02  -7.37  -4.70  -266.266416    2             
iter:  12  22:25:07  -7.54  -4.75  -266.266402    2             

Converged after 12 iterations.

Dipole moment: (29.181871, 29.539023, -1.125632) |e|*Ang

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

Kinetic:       -607.782951
Potential:     +455.908205
External:        +0.000000
XC:            -125.010036
Entropy (-ST):   -0.539709
Local:          +10.888234
--------------------------
Free energy:   -266.536257
Extrapolated:  -266.266402

Fermi level: -3.25078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53065    0.23565
  0   295     -3.41690    0.21010
  0   296     -3.36977    0.19168
  0   297     -3.26869    0.13616

  1   294     -3.63278    0.24464
  1   295     -3.55523    0.23864
  1   296     -3.48195    0.22746
  1   297     -3.37019    0.19187



Forces in eV/Ang:
  0 Cu    0.01491    0.00027    0.03904
  1 Cu   -0.00312   -0.01299    0.03704
  2 Cu   -0.01142    0.00131    0.03657
  3 Cu   -0.00006   -0.00309    0.04422
  4 Cu    0.05493   -0.02088   -0.07705
  5 Cu    0.01554   -0.01569   -0.00783
  6 Cu    0.00132    0.04025    0.04624
  7 Cu   -0.01008   -0.00331   -0.02042
  8 Cu   -0.00229   -0.00011   -0.00040
  9 Cu   -0.00225    0.00149   -0.00158
 10 Cu   -0.00275   -0.00066    0.00028
 11 Cu   -0.00444    0.00180    0.00158
 12 Cu   -0.00742    0.00448    0.00024
 13 Cu   -0.00713    0.00070    0.00128
 14 Cu   -0.00946   -0.00407    0.00687
 15 Cu   -0.00444    0.01133    0.00701
 16 Cu    0.00517    0.00542    0.02603
 17 Cu    0.00177    0.01050    0.03096
 18 Cu   -0.00260    0.00049    0.05508
 19 Cu    0.00029    0.01457    0.03802
 20 Cu    0.01033   -0.00695   -0.02638
 21 Cu    0.01209   -0.02436   -0.01412
 22 Cu   -0.00850   -0.01134   -0.05437
 23 Cu   -0.00209    0.00042    0.00044
 24 Cu   -0.00178   -0.00067    0.00028
 25 Cu   -0.00181   -0.00014   -0.00077
 26 Cu   -0.00152    0.00011   -0.00054
 27 Cu   -0.00620    0.00116   -0.00236
 28 Cu   -0.00431   -0.00201   -0.00019
 29 Cu   -0.00191    0.00167   -0.00022
 30 Cu   -0.00262   -0.00259    0.06303
 31 Cu    0.00355   -0.00736    0.03801
 32 Cu    0.02898    0.00534   -0.03223
 33 Cu   -0.01534   -0.02153   -0.08665
 34 Cu   -0.00159    0.00086   -0.00051
 35 Cu   -0.00266    0.00167   -0.00068
 36 Cu   -0.00925   -0.00137   -0.00187
 37 Cu   -0.00127    0.00211    0.00200
 38 Cu   -0.00167    0.00035    0.05541
 39 Cu   -0.00119    0.00475    0.05015
 40 Cu    0.00672    0.00352   -0.06617
 41 Cu    0.01474   -0.01777   -0.03386
 42 Cu    0.02660    0.02315   -0.04978
 43 Cu   -0.00231    0.00090   -0.00172
 44 Cu   -0.00158   -0.00129   -0.00108
 45 Cu   -0.00297    0.00089    0.00168
 46 Cu   -0.00421    0.01131   -0.00506
 47 Cu   -0.00237   -0.00055    0.00123
 48 H     0.04213   -0.06899    0.00789
 49 H     0.10027    0.00491    0.24481
 50 H    -0.03558   -0.00179    0.02926
 51 H    -0.02043   -0.00225    0.02618
 52 H    -0.05387    0.00869   -0.00568
 53 H     0.01619    0.02414   -0.00381
 54 H    -0.00601    0.01349   -0.07400
 55 H    -0.00744   -0.02683    0.00573
 56 H    -0.00506    0.01023    0.03167
 57 H     0.00184   -0.00108   -0.00294
 58 H     0.00448    0.00142   -0.00091
 59 H     0.01088    0.00356   -0.00152
 60 H     0.01042    0.01292   -0.04749
 61 H     0.00101    0.00018    0.00054
 62 H     0.00705    0.00678    0.03770
 63 H    -0.00159   -0.00470    0.01080
 64 H     0.00894   -0.00674    0.00197
 65 O    -0.18257    0.07489   -0.27299
 66 O     0.02654   -0.01832    0.02061
 67 O    -0.00080   -0.01838   -0.04376
 68 O     0.05686    0.01657    0.02307
 69 O    -0.00445    0.00115    0.00153
 70 O    -0.02386   -0.00717    0.05829
 71 O    -0.00595   -0.04765    0.08798
 72 O    -0.00153    0.02042    0.00096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182561    1.480586   14.193754    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468649    3.696703   14.172936    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745597    1.479292   14.198718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018935    3.703801   14.216176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336258    4.435194   16.274349    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054037    2.194372   16.288197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774960    4.430826   16.359679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473043    2.204535   16.294408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748558    5.918422   14.205242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034140    8.151206   14.189766    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316668    5.923101   14.193086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599959    8.154764   14.186993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608280    6.671005   16.272295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327550    8.889401   16.285665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050752    6.672305   16.282007    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316415    1.473904   14.184092    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617097    3.704833   14.198923    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186293    4.433780   16.295123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605186    2.199713   16.270392    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176430    5.925192   14.186742    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462356    8.138897   14.194118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753546    8.884916   16.270232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469546    6.667335   16.302020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186346    8.887194   16.267752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295054    1.217694   20.052487    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049268    2.071548   19.124748    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865643    2.074975   21.004132    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919762    4.252862   19.958871    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445515    4.401769   17.355901    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633369    3.569146   20.097302    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943238    4.680140   19.038640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518726    1.279164   20.882980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242813    3.423627   20.298603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434796    5.901675   20.807505    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719649    6.640321   20.963198    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803868    8.693985   20.049691    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013758    8.803570   19.039382    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595360    7.820861   20.453864    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971845    8.457810   18.981996    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685351    5.586412   20.435961    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600738    7.183393   20.575299    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470444    2.102763   20.001730    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898297    4.212208   19.752772    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097395    8.676202   19.935324    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899986    2.137542   21.227886    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025086    6.777042   21.070562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822846    8.709686   20.005325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104404    4.461518   19.992162    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150774    6.392914   20.830755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:50  -3.81   +inf  -266.271179    3             
iter:   2  22:27:55  -4.79  -3.25  -266.268671    3             
iter:   3  22:29:00  -5.44  -3.32  -266.266255    2             
iter:   4  22:30:05  -4.60  -3.48  -266.263577    3             
iter:   5  22:31:10  -5.50  -3.69  -266.262647    3             
iter:   6  22:32:15  -5.48  -3.89  -266.262601    2             
iter:   7  22:33:20  -6.04  -4.08  -266.262497    2             
iter:   8  22:34:25  -6.33  -4.19  -266.262448    2             
iter:   9  22:35:30  -6.47  -4.35  -266.262391    2             
iter:  10  22:36:35  -7.67  -4.49  -266.262388    2             

Converged after 10 iterations.

Dipole moment: (29.264098, 29.409381, -1.121796) |e|*Ang

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

Kinetic:       -607.285183
Potential:     +455.531313
External:        +0.000000
XC:            -125.146239
Entropy (-ST):   -0.539711
Local:          +10.907576
--------------------------
Free energy:   -266.532244
Extrapolated:  -266.262388

Fermi level: -3.24719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52712    0.23566
  0   295     -3.41315    0.21004
  0   296     -3.36666    0.19189
  0   297     -3.26484    0.13600

  1   294     -3.62972    0.24466
  1   295     -3.55085    0.23855
  1   296     -3.47836    0.22746
  1   297     -3.36644    0.19180



Forces in eV/Ang:
  0 Cu    0.01514    0.00119    0.03983
  1 Cu   -0.00313   -0.01333    0.03787
  2 Cu   -0.01169    0.00232    0.03728
  3 Cu   -0.00006   -0.00347    0.04470
  4 Cu    0.05506   -0.02153   -0.07580
  5 Cu    0.01519   -0.01389   -0.00843
  6 Cu    0.00024    0.04031    0.04595
  7 Cu   -0.01067   -0.00264   -0.01906
  8 Cu   -0.00044    0.00008    0.00146
  9 Cu   -0.00129    0.00252   -0.00081
 10 Cu   -0.00321   -0.00024    0.00185
 11 Cu   -0.00360    0.00173    0.00250
 12 Cu   -0.00698    0.00227    0.00105
 13 Cu   -0.00162    0.00033   -0.00191
 14 Cu   -0.00328    0.00336    0.00684
 15 Cu   -0.00448    0.00752    0.00702
 16 Cu    0.00528    0.00512    0.02682
 17 Cu    0.00139    0.01063    0.03117
 18 Cu   -0.00251   -0.00008    0.05571
 19 Cu    0.00069    0.01477    0.03840
 20 Cu    0.00973   -0.00665   -0.02571
 21 Cu    0.01103   -0.02465   -0.01204
 22 Cu   -0.00872   -0.01139   -0.05381
 23 Cu   -0.00188   -0.00021    0.00328
 24 Cu   -0.00170   -0.00048    0.00006
 25 Cu   -0.00225    0.00084   -0.00077
 26 Cu   -0.00223    0.00025   -0.00011
 27 Cu   -0.00359    0.00041    0.00182
 28 Cu   -0.00279    0.00108   -0.00071
 29 Cu   -0.00395   -0.00010    0.00415
 30 Cu   -0.00257   -0.00209    0.06364
 31 Cu    0.00359   -0.00763    0.03882
 32 Cu    0.02843    0.00625   -0.03128
 33 Cu   -0.01603   -0.02230   -0.08595
 34 Cu   -0.00223    0.00149    0.00191
 35 Cu   -0.00358    0.00192    0.00063
 36 Cu   -0.01087    0.00549    0.00328
 37 Cu   -0.00493    0.00024   -0.01170
 38 Cu   -0.00185   -0.00021    0.05578
 39 Cu   -0.00121    0.00462    0.05053
 40 Cu    0.00590    0.00348   -0.06533
 41 Cu    0.01517   -0.01822   -0.03241
 42 Cu    0.02669    0.02386   -0.05027
 43 Cu   -0.00114    0.00029    0.00090
 44 Cu   -0.00077    0.00044   -0.00246
 45 Cu   -0.00113    0.00429    0.00695
 46 Cu   -0.00357    0.00610   -0.00088
 47 Cu   -0.00475    0.00379   -0.00227
 48 H    -0.10200    0.15027   -0.02573
 49 H    -0.28613   -0.02728   -0.55165
 50 H     0.08118   -0.00644   -0.00051
 51 H     0.05089   -0.00432    0.00999
 52 H    -0.04946   -0.02156   -0.00781
 53 H    -0.03826   -0.06479    0.00542
 54 H     0.03292   -0.03840    0.15092
 55 H     0.02965    0.05610    0.03926
 56 H     0.01022   -0.01505    0.04910
 57 H    -0.00266    0.00414    0.00069
 58 H    -0.00817    0.00018   -0.00306
 59 H    -0.02974    0.00265    0.00312
 60 H    -0.01938   -0.00144    0.10914
 61 H    -0.00231   -0.00227   -0.00163
 62 H    -0.01154   -0.02362   -0.09718
 63 H     0.00487    0.00672    0.01570
 64 H    -0.00700    0.01387   -0.00558
 65 O     0.39596   -0.15278    0.62129
 66 O    -0.06983    0.01689    0.01729
 67 O    -0.00115    0.04334    0.11037
 68 O    -0.11390   -0.07323    0.02451
 69 O     0.01874   -0.00011   -0.00296
 70 O     0.05513    0.01943   -0.11894
 71 O     0.01117    0.10567   -0.16885
 72 O     0.00934   -0.01653    0.00355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182561    1.480598   14.193776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468635    3.696744   14.172928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745563    1.479299   14.198736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018904    3.703828   14.216198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336199    4.435239   16.274363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054023    2.194397   16.288189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774932    4.430888   16.359754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472999    2.204638   16.294503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748538    5.918425   14.205286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034123    8.151211   14.189764    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316643    5.923120   14.193078    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599934    8.154773   14.186992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608252    6.671021   16.272323    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327520    8.889427   16.285659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050709    6.672318   16.282050    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316388    1.473933   14.184120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617059    3.704860   14.198929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186197    4.433850   16.295168    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605131    2.199734   16.270268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176420    5.925200   14.186763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462348    8.138920   14.194082    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753537    8.884979   16.270302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469507    6.667428   16.301996    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186296    8.887257   16.267725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293945    1.219340   20.052213    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046185    2.071256   19.118704    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866514    2.074930   21.004037    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920319    4.252826   19.958862    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445311    4.400899   17.355819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632971    3.568441   20.097354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943541    4.679752   19.040295    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519034    1.279794   20.883316    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242926    3.423466   20.298991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434767    5.901718   20.807527    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719553    6.640309   20.963160    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803546    8.694009   20.049725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013541    8.803529   19.040564    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595336    7.820846   20.453841    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971721    8.457558   18.980937    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685407    5.586482   20.436075    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600654    7.183529   20.575237    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474772    2.101101   20.008504    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897533    4.212406   19.752824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097384    8.676678   19.936531    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898719    2.136778   21.228025    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025280    6.777038   21.070529    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823449    8.709891   20.004021    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104537    4.462676   19.990305    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150860    6.392710   20.830788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:13  -4.25   +inf  -266.279395    3             
iter:   2  22:43:18  -4.54  -3.19  -266.275621    3             
iter:   3  22:44:22  -5.38  -3.28  -266.270002    2             
iter:   4  22:45:27  -5.08  -3.75  -266.268737    3             
iter:   5  22:46:32  -5.62  -3.79  -266.268443    3             
iter:   6  22:47:37  -6.01  -3.98  -266.268284    2             
iter:   7  22:48:42  -5.89  -4.20  -266.268202    2             
iter:   8  22:49:47  -7.01  -4.28  -266.268162    2             
iter:   9  22:50:52  -6.28  -4.38  -266.268214    2             
iter:  10  22:51:57  -7.18  -4.62  -266.268166    2             
iter:  11  22:53:02  -7.31  -4.78  -266.268200    2             
iter:  12  22:54:07  -7.12  -4.61  -266.268169    2             
iter:  13  22:55:12  -7.59  -4.98  -266.268180    2             

Converged after 13 iterations.

Dipole moment: (29.284106, 29.402964, -1.124378) |e|*Ang

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

Kinetic:       -607.694208
Potential:     +455.843992
External:        +0.000000
XC:            -125.035981
Entropy (-ST):   -0.539713
Local:          +10.887874
--------------------------
Free energy:   -266.538037
Extrapolated:  -266.268180

Fermi level: -3.24901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52882    0.23564
  0   295     -3.41502    0.21006
  0   296     -3.36839    0.19185
  0   297     -3.26673    0.13604

  1   294     -3.63150    0.24466
  1   295     -3.55260    0.23854
  1   296     -3.48018    0.22746
  1   297     -3.36827    0.19180



Forces in eV/Ang:
  0 Cu    0.01507    0.00074    0.04159
  1 Cu   -0.00317   -0.01320    0.03970
  2 Cu   -0.01151    0.00181    0.03900
  3 Cu    0.00003   -0.00332    0.04665
  4 Cu    0.05509   -0.02129   -0.07589
  5 Cu    0.01506   -0.01403   -0.00827
  6 Cu    0.00026    0.04052    0.04665
  7 Cu   -0.01064   -0.00261   -0.01865
  8 Cu   -0.00242    0.00029    0.00060
  9 Cu   -0.00240    0.00260   -0.00183
 10 Cu   -0.00283    0.00010    0.00113
 11 Cu   -0.00298    0.00173    0.00142
 12 Cu   -0.00795    0.00499    0.00253
 13 Cu   -0.00289    0.00034    0.00188
 14 Cu   -0.00617   -0.00309    0.00738
 15 Cu   -0.00515    0.01504    0.01363
 16 Cu    0.00520    0.00544    0.02863
 17 Cu    0.00145    0.01050    0.03311
 18 Cu   -0.00258    0.00031    0.05757
 19 Cu    0.00056    0.01465    0.04026
 20 Cu    0.00977   -0.00673   -0.02577
 21 Cu    0.01117   -0.02474   -0.01227
 22 Cu   -0.00888   -0.01147   -0.05371
 23 Cu   -0.00193    0.00026    0.00209
 24 Cu   -0.00155    0.00043    0.00016
 25 Cu   -0.00195    0.00028   -0.00096
 26 Cu   -0.00230    0.00130    0.00004
 27 Cu   -0.00498    0.00128    0.00135
 28 Cu   -0.00379    0.00054    0.00136
 29 Cu   -0.00376    0.00092    0.00333
 30 Cu   -0.00266   -0.00239    0.06557
 31 Cu    0.00355   -0.00753    0.04067
 32 Cu    0.02841    0.00626   -0.03073
 33 Cu   -0.01626   -0.02205   -0.08588
 34 Cu   -0.00183    0.00173    0.00129
 35 Cu   -0.00474    0.00166   -0.00056
 36 Cu   -0.01129   -0.00098    0.00158
 37 Cu   -0.00543    0.00117   -0.00020
 38 Cu   -0.00170    0.00020    0.05767
 39 Cu   -0.00113    0.00453    0.05223
 40 Cu    0.00579    0.00349   -0.06548
 41 Cu    0.01510   -0.01823   -0.03265
 42 Cu    0.02655    0.02381   -0.04999
 43 Cu   -0.00249    0.00073    0.00012
 44 Cu   -0.00188    0.00067   -0.00235
 45 Cu   -0.00206    0.00301    0.00426
 46 Cu   -0.00446    0.01417   -0.00591
 47 Cu   -0.00437    0.00201    0.00218
 48 H    -0.00152   -0.00302   -0.00213
 49 H     0.00970   -0.00129    0.04845
 50 H    -0.00029   -0.00388    0.01601
 51 H     0.00210   -0.00166    0.02208
 52 H    -0.04688   -0.01370   -0.00835
 53 H    -0.00041   -0.00126   -0.00110
 54 H     0.00804   -0.00377   -0.00242
 55 H     0.00164   -0.00709    0.01109
 56 H    -0.00046    0.00402    0.03489
 57 H     0.00022    0.00069   -0.00253
 58 H     0.00137    0.00206   -0.00154
 59 H    -0.00044    0.00323    0.00015
 60 H     0.00070    0.00751   -0.00053
 61 H    -0.00058   -0.00071    0.00032
 62 H     0.00175   -0.00024    0.00433
 63 H     0.00125    0.00183    0.01342
 64 H     0.00156    0.00447   -0.00194
 65 O    -0.03738    0.00303   -0.05622
 66 O    -0.00364   -0.00799    0.01854
 67 O    -0.00050   -0.00355   -0.00752
 68 O     0.00890   -0.00538    0.02882
 69 O     0.00296   -0.00081    0.00062
 70 O    -0.00249    0.00162    0.00492
 71 O    -0.00337   -0.00176    0.00672
 72 O     0.00287    0.00311    0.00243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182556    1.480602   14.193779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468629    3.696754   14.172924    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745556    1.479302   14.198738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018898    3.703835   14.216200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336182    4.435258   16.274370    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054016    2.194405   16.288198    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774918    4.430887   16.359775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472986    2.204685   16.294546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748533    5.918427   14.205294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034119    8.151215   14.189763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316638    5.923123   14.193076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599927    8.154779   14.186992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608242    6.671028   16.272329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327510    8.889433   16.285664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050699    6.672324   16.282059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316382    1.473941   14.184126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617046    3.704866   14.198927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186173    4.433850   16.295175    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605115    2.199743   16.270268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176415    5.925204   14.186767    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462342    8.138927   14.194073    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753532    8.884992   16.270311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469495    6.667475   16.301976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186284    8.887269   16.267730    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293941    1.219333   20.052209    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046223    2.071254   19.118830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866509    2.074927   21.004055    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920325    4.252825   19.958888    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445280    4.400679   17.355797    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632975    3.568438   20.097349    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943547    4.679750   19.040290    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519034    1.279780   20.883320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242925    3.423478   20.299044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434768    5.901719   20.807524    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719554    6.640310   20.963155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803545    8.694017   20.049725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013542    8.803542   19.040560    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595335    7.820847   20.453841    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971726    8.457559   18.980949    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685411    5.586486   20.436095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600656    7.183537   20.575231    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474672    2.101111   20.008348    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897522    4.212388   19.752836    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097383    8.676669   19.936511    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898737    2.136774   21.228067    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025286    6.777034   21.070530    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823443    8.709894   20.004033    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104532    4.462673   19.990319    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150863    6.392712   20.830793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:31  -5.81   +inf  -266.269124    2             
iter:   2  22:58:36  -5.50  -3.72  -266.268837    2             
iter:   3  22:59:41  -6.35  -3.87  -266.268187    2             
iter:   4  23:00:46  -7.75  -4.67  -266.268192    2             

Converged after 4 iterations.

Dipole moment: (29.284102, 29.400860, -1.122267) |e|*Ang

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

Kinetic:       -607.555199
Potential:     +455.717729
External:        +0.000000
XC:            -125.053023
Entropy (-ST):   -0.539751
Local:          +10.892177
--------------------------
Free energy:   -266.538068
Extrapolated:  -266.268192

Fermi level: -3.24847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52835    0.23565
  0   295     -3.41453    0.21008
  0   296     -3.36792    0.19189
  0   297     -3.26623    0.13607

  1   294     -3.63084    0.24466
  1   295     -3.55202    0.23854
  1   296     -3.47967    0.22747
  1   297     -3.36767    0.19177



Forces in eV/Ang:
  0 Cu    0.01504    0.00034    0.03812
  1 Cu   -0.00305   -0.01319    0.03641
  2 Cu   -0.01155    0.00141    0.03564
  3 Cu   -0.00004   -0.00337    0.04321
  4 Cu    0.05517   -0.02125   -0.07751
  5 Cu    0.01493   -0.01411   -0.00971
  6 Cu    0.00044    0.04071    0.04524
  7 Cu   -0.01054   -0.00265   -0.02024
  8 Cu   -0.00136    0.00012   -0.00242
  9 Cu   -0.00210    0.00345   -0.00251
 10 Cu   -0.00320   -0.00017   -0.00064
 11 Cu   -0.00399    0.00273   -0.00022
 12 Cu   -0.00851    0.00623   -0.00266
 13 Cu   -0.00301    0.00100   -0.00319
 14 Cu   -0.00802   -0.00151    0.00206
 15 Cu   -0.00491    0.01700    0.00818
 16 Cu    0.00527    0.00584    0.02523
 17 Cu    0.00146    0.01045    0.02956
 18 Cu   -0.00254    0.00068    0.05394
 19 Cu    0.00063    0.01459    0.03662
 20 Cu    0.00993   -0.00686   -0.02741
 21 Cu    0.01143   -0.02460   -0.01375
 22 Cu   -0.00900   -0.01131   -0.05530
 23 Cu   -0.00233    0.00054    0.00306
 24 Cu   -0.00206   -0.00050   -0.00084
 25 Cu   -0.00205    0.00091   -0.00166
 26 Cu   -0.00213    0.00004   -0.00201
 27 Cu   -0.00429    0.00134   -0.00525
 28 Cu   -0.00355   -0.00103   -0.00361
 29 Cu   -0.00499    0.00021   -0.00357
 30 Cu   -0.00260   -0.00273    0.06232
 31 Cu    0.00350   -0.00751    0.03745
 32 Cu    0.02842    0.00626   -0.03253
 33 Cu   -0.01654   -0.02198   -0.08772
 34 Cu   -0.00240    0.00102   -0.00281
 35 Cu   -0.00387    0.00309   -0.00311
 36 Cu   -0.00793   -0.00006   -0.00265
 37 Cu   -0.00533    0.00120   -0.00394
 38 Cu   -0.00181    0.00056    0.05419
 39 Cu   -0.00120    0.00452    0.04850
 40 Cu    0.00556    0.00341   -0.06702
 41 Cu    0.01516   -0.01829   -0.03412
 42 Cu    0.02641    0.02395   -0.05164
 43 Cu   -0.00190    0.00090    0.00030
 44 Cu   -0.00142   -0.00041   -0.00262
 45 Cu   -0.00288    0.00037   -0.00369
 46 Cu   -0.00376    0.01386   -0.01307
 47 Cu   -0.00362   -0.00029   -0.00387
 48 H    -0.00300   -0.00055   -0.00219
 49 H     0.00312   -0.00134    0.03577
 50 H     0.00012   -0.00382    0.01619
 51 H     0.00167   -0.00150    0.02224
 52 H    -0.04696   -0.01472   -0.00911
 53 H    -0.00046   -0.00115   -0.00137
 54 H     0.00830   -0.00388   -0.00130
 55 H     0.00204   -0.00604    0.01150
 56 H    -0.00054    0.00411    0.03527
 57 H     0.00027    0.00031   -0.00280
 58 H     0.00167    0.00187   -0.00154
 59 H    -0.00073    0.00318   -0.00010
 60 H     0.00063    0.00744    0.00023
 61 H    -0.00027   -0.00059    0.00005
 62 H     0.00170   -0.00089    0.00252
 63 H     0.00108    0.00139    0.01330
 64 H     0.00154    0.00449   -0.00220
 65 O    -0.03113   -0.00039   -0.04236
 66 O    -0.00358   -0.00662    0.02301
 67 O    -0.00055   -0.00300   -0.00456
 68 O     0.00879   -0.00595    0.02832
 69 O     0.00242   -0.00081    0.00071
 70 O    -0.00058    0.00211    0.00241
 71 O    -0.00494    0.00016    0.00274
 72 O     0.00309    0.00135    0.00263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182549    1.480609   14.193776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468617    3.696779   14.172912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745540    1.479307   14.198738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018884    3.703852   14.216199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336147    4.435301   16.274370    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054002    2.194421   16.288200    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774883    4.430890   16.359799    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472961    2.204785   16.294615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748521    5.918433   14.205313    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034110    8.151220   14.189759    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316627    5.923132   14.193069    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599914    8.154786   14.186986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608224    6.671041   16.272321    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327490    8.889439   16.285657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050675    6.672335   16.282055    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316368    1.473955   14.184125    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617024    3.704882   14.198915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186134    4.433853   16.295176    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605085    2.199760   16.270258    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176405    5.925211   14.186774    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462334    8.138938   14.194055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753520    8.885010   16.270307    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469474    6.667567   16.301914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186263    8.887286   16.267722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293931    1.219327   20.052201    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046279    2.071250   19.119044    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866499    2.074920   21.004092    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920336    4.252822   19.958942    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445218    4.400236   17.355752    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632983    3.568433   20.097338    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943559    4.679747   19.040285    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519036    1.279755   20.883329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242923    3.423503   20.299151    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434769    5.901721   20.807518    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719559    6.640313   20.963144    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803543    8.694031   20.049725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013543    8.803568   19.040555    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595333    7.820848   20.453839    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971737    8.457560   18.980968    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685419    5.586493   20.436135    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600661    7.183552   20.575219    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474490    2.101120   20.008079    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897501    4.212356   19.752872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097381    8.676653   19.936480    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898772    2.136763   21.228148    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025294    6.777028   21.070533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823436    8.709900   20.004049    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104515    4.462672   19.990336    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150870    6.392710   20.830804    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:24  -5.35   +inf  -266.271501    2             
iter:   2  23:04:29  -5.00  -3.47  -266.270271    2             
iter:   3  23:05:34  -5.87  -3.63  -266.268314    2             
iter:   4  23:06:39  -7.15  -4.38  -266.268268    2             
iter:   5  23:07:44  -7.12  -4.56  -266.268234    2             
iter:   6  23:08:49  -8.43  -4.93  -266.268236    2             

Converged after 6 iterations.

Dipole moment: (29.284298, 29.399413, -1.123095) |e|*Ang

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

Kinetic:       -607.555876
Potential:     +455.721355
External:        +0.000000
XC:            -125.056589
Entropy (-ST):   -0.539737
Local:          +10.892742
--------------------------
Free energy:   -266.538104
Extrapolated:  -266.268236

Fermi level: -3.24857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52842    0.23565
  0   295     -3.41462    0.21007
  0   296     -3.36801    0.19188
  0   297     -3.26632    0.13606

  1   294     -3.63101    0.24466
  1   295     -3.55212    0.23854
  1   296     -3.47977    0.22747
  1   297     -3.36779    0.19178



Forces in eV/Ang:
  0 Cu    0.01505    0.00041    0.03986
  1 Cu   -0.00311   -0.01315    0.03799
  2 Cu   -0.01154    0.00148    0.03731
  3 Cu   -0.00001   -0.00331    0.04486
  4 Cu    0.05510   -0.02117   -0.07690
  5 Cu    0.01495   -0.01413   -0.00927
  6 Cu    0.00036    0.04072    0.04579
  7 Cu   -0.01057   -0.00272   -0.01968
  8 Cu   -0.00216    0.00034   -0.00036
  9 Cu   -0.00238    0.00256   -0.00216
 10 Cu   -0.00293    0.00016    0.00072
 11 Cu   -0.00317    0.00178    0.00080
 12 Cu   -0.00793    0.00510   -0.00071
 13 Cu   -0.00288    0.00033   -0.00141
 14 Cu   -0.00694   -0.00219    0.00442
 15 Cu   -0.00498    0.01518    0.01029
 16 Cu    0.00525    0.00579    0.02691
 17 Cu    0.00146    0.01044    0.03134
 18 Cu   -0.00258    0.00067    0.05574
 19 Cu    0.00060    0.01458    0.03847
 20 Cu    0.00986   -0.00688   -0.02699
 21 Cu    0.01125   -0.02453   -0.01335
 22 Cu   -0.00892   -0.01124   -0.05488
 23 Cu   -0.00202    0.00021    0.00208
 24 Cu   -0.00147    0.00034   -0.00038
 25 Cu   -0.00182    0.00045   -0.00141
 26 Cu   -0.00228    0.00110   -0.00092
 27 Cu   -0.00453    0.00132   -0.00205
 28 Cu   -0.00358    0.00011   -0.00163
 29 Cu   -0.00420    0.00069   -0.00007
 30 Cu   -0.00262   -0.00274    0.06392
 31 Cu    0.00354   -0.00748    0.03900
 32 Cu    0.02841    0.00618   -0.03179
 33 Cu   -0.01642   -0.02192   -0.08697
 34 Cu   -0.00185    0.00146   -0.00021
 35 Cu   -0.00435    0.00187   -0.00143
 36 Cu   -0.00962   -0.00032   -0.00092
 37 Cu   -0.00534    0.00091   -0.00352
 38 Cu   -0.00175    0.00055    0.05590
 39 Cu   -0.00117    0.00446    0.05039
 40 Cu    0.00565    0.00333   -0.06665
 41 Cu    0.01513   -0.01843   -0.03383
 42 Cu    0.02648    0.02403   -0.05127
 43 Cu   -0.00240    0.00065   -0.00003
 44 Cu   -0.00185    0.00056   -0.00268
 45 Cu   -0.00246    0.00244    0.00024
 46 Cu   -0.00425    0.01360   -0.00908
 47 Cu   -0.00400    0.00151   -0.00125
 48 H    -0.00532    0.00246   -0.00309
 49 H    -0.00701   -0.00242    0.01479
 50 H     0.00137   -0.00389    0.01591
 51 H     0.00075   -0.00154    0.02248
 52 H    -0.04688   -0.01542   -0.00861
 53 H    -0.00086   -0.00146   -0.00134
 54 H     0.00842   -0.00402   -0.00098
 55 H     0.00278   -0.00440    0.01228
 56 H    -0.00061    0.00407    0.03524
 57 H     0.00038    0.00011   -0.00281
 58 H     0.00175    0.00193   -0.00148
 59 H    -0.00088    0.00318    0.00002
 60 H     0.00040    0.00742    0.00115
 61 H    -0.00035   -0.00074    0.00010
 62 H     0.00135   -0.00136    0.00022
 63 H     0.00086    0.00113    0.01315
 64 H     0.00208    0.00369   -0.00189
 65 O    -0.01803   -0.00269   -0.02105
 66 O    -0.00274   -0.00705    0.02185
 67 O    -0.00070   -0.00158   -0.00242
 68 O     0.00690   -0.00779    0.02775
 69 O     0.00253    0.00004    0.00067
 70 O    -0.00097    0.00229    0.00224
 71 O    -0.00459   -0.00090    0.00319
 72 O     0.00294    0.00313    0.00272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182537    1.480621   14.193774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468598    3.696814   14.172895    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745516    1.479315   14.198739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018864    3.703876   14.216199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336095    4.435363   16.274369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053981    2.194444   16.288202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774832    4.430894   16.359836    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472924    2.204932   16.294717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748504    5.918441   14.205341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034097    8.151229   14.189754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316612    5.923145   14.193058    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599895    8.154799   14.186978    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608196    6.671062   16.272310    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327461    8.889449   16.285647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050640    6.672351   16.282051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316349    1.473977   14.184125    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616989    3.704905   14.198899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186076    4.433858   16.295178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605040    2.199785   16.270238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176389    5.925222   14.186785    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462319    8.138955   14.194026    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753502    8.885039   16.270302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469440    6.667704   16.301823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186232    8.887313   16.267710    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293905    1.219332   20.052186    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046320    2.071241   19.119277    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866490    2.074910   21.004147    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920349    4.252819   19.959023    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445123    4.399567   17.355683    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632995    3.568424   20.097322    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943579    4.679741   19.040279    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519040    1.279724   20.883346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242920    3.423539   20.299312    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434771    5.901722   20.807508    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719566    6.640317   20.963127    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803539    8.694053   20.049725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013543    8.803607   19.040550    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595331    7.820851   20.453836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971752    8.457558   18.980986    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685429    5.586502   20.436195    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600669    7.183573   20.575202    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474270    2.101122   20.007764    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897473    4.212309   19.752930    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097377    8.676633   19.936445    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898818    2.136741   21.228269    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025307    6.777021   21.070537    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823427    8.709911   20.004068    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104489    4.462669   19.990356    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150881    6.392711   20.830821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:32  -6.30   +inf  -266.268574    2             
iter:   2  23:11:37  -6.11  -4.00  -266.268451    2             
iter:   3  23:12:42  -6.92  -4.19  -266.268310    2             
iter:   4  23:13:47  -7.12  -4.70  -266.268276    2             
iter:   5  23:14:52  -8.52  -5.12  -266.268279    2             

Converged after 5 iterations.

Dipole moment: (29.284950, 29.396327, -1.122884) |e|*Ang

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

Kinetic:       -607.540038
Potential:     +455.711057
External:        +0.000000
XC:            -125.062628
Entropy (-ST):   -0.539731
Local:          +10.893195
--------------------------
Free energy:   -266.538144
Extrapolated:  -266.268279

Fermi level: -3.24853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52836    0.23565
  0   295     -3.41456    0.21007
  0   296     -3.36798    0.19189
  0   297     -3.26626    0.13605

  1   294     -3.63096    0.24466
  1   295     -3.55205    0.23853
  1   296     -3.47972    0.22746
  1   297     -3.36773    0.19178



Forces in eV/Ang:
  0 Cu    0.01505    0.00038    0.03952
  1 Cu   -0.00311   -0.01315    0.03773
  2 Cu   -0.01154    0.00145    0.03700
  3 Cu   -0.00001   -0.00331    0.04457
  4 Cu    0.05511   -0.02126   -0.07695
  5 Cu    0.01491   -0.01398   -0.00936
  6 Cu    0.00036    0.04067    0.04572
  7 Cu   -0.01055   -0.00258   -0.01972
  8 Cu   -0.00182    0.00039   -0.00099
  9 Cu   -0.00227    0.00250   -0.00233
 10 Cu   -0.00304    0.00020    0.00039
 11 Cu   -0.00341    0.00179    0.00038
 12 Cu   -0.00801    0.00512   -0.00092
 13 Cu   -0.00288    0.00043   -0.00165
 14 Cu   -0.00687   -0.00180    0.00358
 15 Cu   -0.00486    0.01529    0.00979
 16 Cu    0.00524    0.00583    0.02660
 17 Cu    0.00145    0.01042    0.03095
 18 Cu   -0.00258    0.00068    0.05539
 19 Cu    0.00061    0.01457    0.03805
 20 Cu    0.00989   -0.00681   -0.02714
 21 Cu    0.01130   -0.02464   -0.01347
 22 Cu   -0.00895   -0.01134   -0.05502
 23 Cu   -0.00209    0.00027    0.00222
 24 Cu   -0.00166    0.00027   -0.00055
 25 Cu   -0.00184    0.00058   -0.00154
 26 Cu   -0.00216    0.00092   -0.00130
 27 Cu   -0.00431    0.00143   -0.00255
 28 Cu   -0.00350   -0.00017   -0.00179
 29 Cu   -0.00451    0.00064   -0.00068
 30 Cu   -0.00262   -0.00278    0.06366
 31 Cu    0.00354   -0.00747    0.03877
 32 Cu    0.02838    0.00633   -0.03189
 33 Cu   -0.01649   -0.02201   -0.08706
 34 Cu   -0.00201    0.00126   -0.00117
 35 Cu   -0.00408    0.00201   -0.00207
 36 Cu   -0.00914   -0.00011   -0.00133
 37 Cu   -0.00532    0.00084   -0.00325
 38 Cu   -0.00174    0.00056    0.05558
 39 Cu   -0.00117    0.00445    0.04994
 40 Cu    0.00555    0.00341   -0.06678
 41 Cu    0.01517   -0.01835   -0.03396
 42 Cu    0.02643    0.02395   -0.05143
 43 Cu   -0.00222    0.00069   -0.00003
 44 Cu   -0.00169    0.00046   -0.00263
 45 Cu   -0.00268    0.00199   -0.00052
 46 Cu   -0.00404    0.01357   -0.00983
 47 Cu   -0.00374    0.00115   -0.00159
 48 H    -0.00793    0.00553   -0.00434
 49 H    -0.01854   -0.00360   -0.00885
 50 H     0.00292   -0.00392    0.01553
 51 H    -0.00036   -0.00155    0.02289
 52 H    -0.04685   -0.01682   -0.00826
 53 H    -0.00134   -0.00152   -0.00157
 54 H     0.00856   -0.00430   -0.00014
 55 H     0.00369   -0.00245    0.01320
 56 H    -0.00069    0.00414    0.03534
 57 H     0.00049   -0.00019   -0.00292
 58 H     0.00196    0.00188   -0.00143
 59 H    -0.00110    0.00317    0.00005
 60 H     0.00020    0.00740    0.00237
 61 H    -0.00034   -0.00088    0.00000
 62 H     0.00099   -0.00191   -0.00212
 63 H     0.00053    0.00053    0.01290
 64 H     0.00260    0.00291   -0.00168
 65 O    -0.00474   -0.00568    0.00262
 66 O    -0.00159   -0.00630    0.02284
 67 O    -0.00042   -0.00060    0.00009
 68 O     0.00472   -0.00965    0.02738
 69 O     0.00209    0.00038    0.00054
 70 O    -0.00013    0.00276    0.00080
 71 O    -0.00452   -0.00049    0.00202
 72 O     0.00273    0.00392    0.00266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182522    1.480636   14.193771    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468574    3.696859   14.172872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745485    1.479326   14.198740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018837    3.703908   14.216198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336027    4.435444   16.274365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053953    2.194475   16.288203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774764    4.430901   16.359883    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472875    2.205128   16.294850    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748481    5.918451   14.205376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034080    8.151242   14.189745    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316591    5.923163   14.193044    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599870    8.154816   14.186967    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608160    6.671091   16.272294    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327422    8.889464   16.285632    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050592    6.672373   16.282045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316323    1.474006   14.184124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616944    3.704936   14.198877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185998    4.433867   16.295178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604980    2.199818   16.270211    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176368    5.925236   14.186799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462301    8.138980   14.193988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753477    8.885078   16.270294    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469396    6.667886   16.301700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186190    8.887351   16.267692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293855    1.219358   20.052159    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046305    2.071222   19.119447    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866487    2.074896   21.004219    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920360    4.252815   19.959134    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444995    4.398668   17.355594    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633007    3.568411   20.097298    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943607    4.679732   19.040276    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519052    1.279695   20.883374    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242916    3.423589   20.299530    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434775    5.901721   20.807493    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719576    6.640322   20.963106    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803532    8.694083   20.049726    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013543    8.803659   19.040551    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595328    7.820854   20.453832    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971769    8.457551   18.980995    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685441    5.586510   20.436273    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600684    7.183597   20.575180    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474057    2.101104   20.007488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897441    4.212249   19.753014    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097373    8.676615   19.936415    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898868    2.136699   21.228428    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025322    6.777015   21.070542    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823419    8.709928   20.004087    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104454    4.462667   19.990377    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150894    6.392717   20.830844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:27  -5.86   +inf  -266.269303    2             
iter:   2  23:18:32  -5.52  -3.74  -266.268924    2             
iter:   3  23:19:37  -6.42  -3.87  -266.268345    2             
iter:   4  23:20:42  -7.35  -4.77  -266.268330    2             
iter:   5  23:21:47  -8.26  -5.14  -266.268324    2             

Converged after 5 iterations.

Dipole moment: (29.286574, 29.392281, -1.122944) |e|*Ang

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

Kinetic:       -607.543745
Potential:     +455.718478
External:        +0.000000
XC:            -125.065903
Entropy (-ST):   -0.539725
Local:          +10.892708
--------------------------
Free energy:   -266.538186
Extrapolated:  -266.268324

Fermi level: -3.24853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52837    0.23565
  0   295     -3.41456    0.21007
  0   296     -3.36799    0.19189
  0   297     -3.26625    0.13605

  1   294     -3.63099    0.24466
  1   295     -3.55202    0.23853
  1   296     -3.47972    0.22747
  1   297     -3.36773    0.19177



Forces in eV/Ang:
  0 Cu    0.01506    0.00025    0.03960
  1 Cu   -0.00310   -0.01311    0.03780
  2 Cu   -0.01157    0.00133    0.03706
  3 Cu   -0.00003   -0.00326    0.04466
  4 Cu    0.05506   -0.02118   -0.07684
  5 Cu    0.01487   -0.01398   -0.00938
  6 Cu    0.00034    0.04076    0.04572
  7 Cu   -0.01056   -0.00263   -0.01965
  8 Cu   -0.00187    0.00047   -0.00058
  9 Cu   -0.00228    0.00226   -0.00223
 10 Cu   -0.00304    0.00033    0.00072
 11 Cu   -0.00330    0.00156    0.00050
 12 Cu   -0.00782    0.00469   -0.00052
 13 Cu   -0.00278    0.00032   -0.00127
 14 Cu   -0.00640   -0.00160    0.00364
 15 Cu   -0.00481    0.01472    0.01007
 16 Cu    0.00527    0.00598    0.02663
 17 Cu    0.00144    0.01039    0.03098
 18 Cu   -0.00259    0.00081    0.05545
 19 Cu    0.00064    0.01453    0.03808
 20 Cu    0.00989   -0.00687   -0.02718
 21 Cu    0.01124   -0.02456   -0.01345
 22 Cu   -0.00891   -0.01125   -0.05506
 23 Cu   -0.00207    0.00024    0.00197
 24 Cu   -0.00159    0.00036   -0.00047
 25 Cu   -0.00177    0.00057   -0.00152
 26 Cu   -0.00208    0.00106   -0.00112
 27 Cu   -0.00417    0.00149   -0.00194
 28 Cu   -0.00340   -0.00003   -0.00134
 29 Cu   -0.00448    0.00073   -0.00006
 30 Cu   -0.00260   -0.00293    0.06372
 31 Cu    0.00355   -0.00742    0.03884
 32 Cu    0.02838    0.00629   -0.03180
 33 Cu   -0.01648   -0.02193   -0.08695
 34 Cu   -0.00188    0.00122   -0.00081
 35 Cu   -0.00404    0.00175   -0.00182
 36 Cu   -0.00937    0.00008   -0.00120
 37 Cu   -0.00530    0.00072   -0.00305
 38 Cu   -0.00175    0.00069    0.05564
 39 Cu   -0.00119    0.00439    0.04999
 40 Cu    0.00551    0.00332   -0.06679
 41 Cu    0.01516   -0.01847   -0.03395
 42 Cu    0.02642    0.02406   -0.05144
 43 Cu   -0.00222    0.00070   -0.00012
 44 Cu   -0.00176    0.00059   -0.00261
 45 Cu   -0.00272    0.00236    0.00014
 46 Cu   -0.00407    0.01328   -0.00911
 47 Cu   -0.00368    0.00151   -0.00108
 48 H    -0.00960    0.00735   -0.00508
 49 H    -0.02792   -0.00484   -0.02826
 50 H     0.00423   -0.00403    0.01536
 51 H    -0.00146   -0.00159    0.02332
 52 H    -0.04674   -0.01852   -0.00778
 53 H    -0.00178   -0.00164   -0.00163
 54 H     0.00868   -0.00447    0.00027
 55 H     0.00441   -0.00085    0.01405
 56 H    -0.00083    0.00412    0.03545
 57 H     0.00055   -0.00036   -0.00296
 58 H     0.00213    0.00188   -0.00134
 59 H    -0.00120    0.00317    0.00011
 60 H     0.00004    0.00743    0.00328
 61 H    -0.00034   -0.00104   -0.00000
 62 H     0.00073   -0.00236   -0.00394
 63 H     0.00019    0.00002    0.01267
 64 H     0.00313    0.00213   -0.00144
 65 O     0.00935   -0.00824    0.02779
 66 O    -0.00022   -0.00564    0.02354
 67 O     0.00000    0.00021    0.00253
 68 O     0.00241   -0.01176    0.02678
 69 O     0.00174    0.00083    0.00043
 70 O     0.00035    0.00323   -0.00032
 71 O    -0.00432   -0.00051    0.00123
 72 O     0.00247    0.00525    0.00267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182503    1.480657   14.193768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468543    3.696913   14.172843    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745446    1.479342   14.198743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018803    3.703945   14.216197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335941    4.435544   16.274361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053918    2.194512   16.288204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774682    4.430912   16.359939    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472814    2.205368   16.295017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748452    5.918463   14.205419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034060    8.151259   14.189735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316566    5.923185   14.193025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599839    8.154838   14.186952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608116    6.671126   16.272276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327374    8.889482   16.285613    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050532    6.672401   16.282038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316291    1.474041   14.184123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616888    3.704972   14.198850    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185901    4.433878   16.295177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604904    2.199858   16.270175    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176342    5.925254   14.186816    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462277    8.139011   14.193940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753445    8.885129   16.270284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469341    6.668112   16.301549    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186139    8.887398   16.267671    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293774    1.219411   20.052117    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046199    2.071188   19.119481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866494    2.074878   21.004308    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920364    4.252809   19.959278    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444833    4.397538   17.355484    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633018    3.568394   20.097269    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943643    4.679719   19.040278    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519074    1.279672   20.883418    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242909    3.423651   20.299804    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434780    5.901718   20.807474    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719591    6.640329   20.963080    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803523    8.694120   20.049727    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013541    8.803724   19.040561    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595324    7.820856   20.453826    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971789    8.457539   18.980988    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685454    5.586517   20.436370    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600706    7.183620   20.575154    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473904    2.101059   20.007344    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897411    4.212178   19.753127    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097370    8.676600   19.936399    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898914    2.136630   21.228624    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025338    6.777011   21.070548    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823414    8.709953   20.004099    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104410    4.462666   19.990395    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150910    6.392734   20.830873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:24  -6.00   +inf  -266.269021    2             
iter:   2  23:25:29  -5.71  -3.84  -266.268766    2             
iter:   3  23:26:34  -6.60  -3.96  -266.268399    2             
iter:   4  23:27:39  -7.40  -4.90  -266.268394    2             

Converged after 4 iterations.

Dipole moment: (29.289609, 29.387129, -1.123806) |e|*Ang

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

Kinetic:       -607.605104
Potential:     +455.776546
External:        +0.000000
XC:            -125.061271
Entropy (-ST):   -0.539712
Local:          +10.891291
--------------------------
Free energy:   -266.538250
Extrapolated:  -266.268394

Fermi level: -3.24876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52860    0.23565
  0   295     -3.41478    0.21007
  0   296     -3.36820    0.19188
  0   297     -3.26646    0.13604

  1   294     -3.63130    0.24466
  1   295     -3.55221    0.23853
  1   296     -3.47995    0.22747
  1   297     -3.36797    0.19178



Forces in eV/Ang:
  0 Cu    0.01506    0.00024    0.04063
  1 Cu   -0.00310   -0.01307    0.03881
  2 Cu   -0.01159    0.00132    0.03810
  3 Cu   -0.00005   -0.00323    0.04571
  4 Cu    0.05505   -0.02111   -0.07596
  5 Cu    0.01483   -0.01410   -0.00870
  6 Cu    0.00031    0.04083    0.04635
  7 Cu   -0.01055   -0.00272   -0.01878
  8 Cu   -0.00183    0.00037    0.00018
  9 Cu   -0.00222    0.00219   -0.00099
 10 Cu   -0.00294    0.00024    0.00149
 11 Cu   -0.00313    0.00149    0.00109
 12 Cu   -0.00753    0.00412    0.00176
 13 Cu   -0.00284    0.00054    0.00139
 14 Cu   -0.00529   -0.00235    0.00435
 15 Cu   -0.00483    0.01486    0.01251
 16 Cu    0.00530    0.00600    0.02769
 17 Cu    0.00145    0.01037    0.03201
 18 Cu   -0.00259    0.00083    0.05648
 19 Cu    0.00065    0.01452    0.03910
 20 Cu    0.00991   -0.00685   -0.02630
 21 Cu    0.01122   -0.02455   -0.01252
 22 Cu   -0.00887   -0.01121   -0.05417
 23 Cu   -0.00196    0.00044    0.00234
 24 Cu   -0.00169    0.00011    0.00044
 25 Cu   -0.00170    0.00062   -0.00065
 26 Cu   -0.00189    0.00076   -0.00022
 27 Cu   -0.00438    0.00162   -0.00012
 28 Cu   -0.00323    0.00006    0.00088
 29 Cu   -0.00409    0.00087    0.00166
 30 Cu   -0.00258   -0.00296    0.06468
 31 Cu    0.00357   -0.00738    0.03989
 32 Cu    0.02834    0.00620   -0.03093
 33 Cu   -0.01653   -0.02183   -0.08603
 34 Cu   -0.00184    0.00104    0.00003
 35 Cu   -0.00402    0.00172   -0.00112
 36 Cu   -0.00999   -0.00081   -0.00014
 37 Cu   -0.00492    0.00091   -0.00015
 38 Cu   -0.00178    0.00073    0.05668
 39 Cu   -0.00121    0.00438    0.05102
 40 Cu    0.00550    0.00332   -0.06579
 41 Cu    0.01510   -0.01847   -0.03292
 42 Cu    0.02634    0.02416   -0.05046
 43 Cu   -0.00220    0.00089    0.00042
 44 Cu   -0.00168    0.00042   -0.00174
 45 Cu   -0.00267    0.00259    0.00226
 46 Cu   -0.00396    0.01371   -0.00815
 47 Cu   -0.00366    0.00186    0.00121
 48 H    -0.00949    0.00665   -0.00506
 49 H    -0.03172   -0.00584   -0.03602
 50 H     0.00487   -0.00425    0.01563
 51 H    -0.00213   -0.00171    0.02387
 52 H    -0.04677   -0.02138   -0.00717
 53 H    -0.00201   -0.00166   -0.00161
 54 H     0.00879   -0.00465    0.00033
 55 H     0.00472   -0.00024    0.01466
 56 H    -0.00106    0.00420    0.03582
 57 H     0.00052   -0.00036   -0.00297
 58 H     0.00223    0.00190   -0.00126
 59 H    -0.00111    0.00327    0.00017
 60 H    -0.00000    0.00767    0.00366
 61 H    -0.00034   -0.00115    0.00006
 62 H     0.00066   -0.00251   -0.00447
 63 H    -0.00009   -0.00037    0.01264
 64 H     0.00350    0.00168   -0.00129
 65 O     0.01867   -0.01053    0.04550
 66 O     0.00099   -0.00439    0.02490
 67 O     0.00062    0.00042    0.00375
 68 O     0.00106   -0.01365    0.02685
 69 O     0.00135    0.00120    0.00005
 70 O     0.00086    0.00416   -0.00139
 71 O    -0.00401   -0.00061    0.00029
 72 O     0.00232    0.00592    0.00281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182480    1.480681   14.193768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468506    3.696977   14.172814    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745399    1.479360   14.198750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018764    3.703988   14.216197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335841    4.435659   16.274366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053876    2.194557   16.288215    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774590    4.430922   16.360008    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472741    2.205654   16.295226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748418    5.918478   14.205471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034035    8.151278   14.189726    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316536    5.923211   14.193006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599802    8.154864   14.186938    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608063    6.671170   16.272262    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327318    8.889504   16.285601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050461    6.672436   16.282038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316254    1.474082   14.184125    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616822    3.705014   14.198820    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185782    4.433890   16.295179    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604816    2.199905   16.270144    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176312    5.925276   14.186837    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462248    8.139048   14.193887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753407    8.885192   16.270282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469275    6.668382   16.301374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186079    8.887458   16.267656    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293664    1.219489   20.052062    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045991    2.071136   19.119355    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866514    2.074855   21.004416    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920359    4.252802   19.959457    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444633    4.396173   17.355358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633028    3.568372   20.097232    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943688    4.679700   19.040283    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519106    1.279658   20.883480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242899    3.423725   20.300138    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434787    5.901713   20.807451    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719611    6.640337   20.963049    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803510    8.694164   20.049728    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013537    8.803803   19.040581    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595320    7.820856   20.453819    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971810    8.457520   18.980965    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685466    5.586519   20.436486    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600738    7.183642   20.575125    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473846    2.100978   20.007399    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897387    4.212102   19.753275    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097370    8.676590   19.936400    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898949    2.136526   21.228858    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025353    6.777011   21.070552    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823413    8.709990   20.004103    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104359    4.462663   19.990406    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150926    6.392764   20.830908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:20  -6.06   +inf  -266.268931    2             
iter:   2  23:32:25  -5.80  -3.88  -266.268809    2             
iter:   3  23:33:29  -6.72  -4.00  -266.268479    2             
iter:   4  23:34:34  -7.84  -4.96  -266.268485    2             

Converged after 4 iterations.

Dipole moment: (29.294495, 29.380549, -1.123170) |e|*Ang

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

Kinetic:       -607.555457
Potential:     +455.733086
External:        +0.000000
XC:            -125.064934
Entropy (-ST):   -0.539727
Local:          +10.888683
--------------------------
Free energy:   -266.538349
Extrapolated:  -266.268485

Fermi level: -3.24854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52836    0.23564
  0   295     -3.41458    0.21007
  0   296     -3.36804    0.19191
  0   297     -3.26627    0.13605

  1   294     -3.63106    0.24466
  1   295     -3.55192    0.23852
  1   296     -3.47975    0.22747
  1   297     -3.36771    0.19176



Forces in eV/Ang:
  0 Cu    0.01506    0.00048    0.04009
  1 Cu   -0.00314   -0.01319    0.03815
  2 Cu   -0.01153    0.00158    0.03753
  3 Cu    0.00001   -0.00338    0.04503
  4 Cu    0.05503   -0.02125   -0.07672
  5 Cu    0.01490   -0.01398   -0.00952
  6 Cu    0.00017    0.04078    0.04560
  7 Cu   -0.01072   -0.00264   -0.01956
  8 Cu   -0.00150    0.00059   -0.00027
  9 Cu   -0.00218    0.00193   -0.00180
 10 Cu   -0.00315    0.00046    0.00110
 11 Cu   -0.00327    0.00141    0.00050
 12 Cu   -0.00740    0.00401   -0.00028
 13 Cu   -0.00283    0.00034   -0.00095
 14 Cu   -0.00555   -0.00107    0.00278
 15 Cu   -0.00462    0.01399    0.01034
 16 Cu    0.00525    0.00575    0.02712
 17 Cu    0.00144    0.01047    0.03155
 18 Cu   -0.00258    0.00059    0.05595
 19 Cu    0.00061    0.01461    0.03870
 20 Cu    0.00978   -0.00679   -0.02705
 21 Cu    0.01104   -0.02449   -0.01306
 22 Cu   -0.00886   -0.01114   -0.05487
 23 Cu   -0.00193    0.00036    0.00163
 24 Cu   -0.00171    0.00015   -0.00038
 25 Cu   -0.00176    0.00070   -0.00126
 26 Cu   -0.00190    0.00082   -0.00107
 27 Cu   -0.00409    0.00138   -0.00162
 28 Cu   -0.00329   -0.00005   -0.00105
 29 Cu   -0.00434    0.00072    0.00021
 30 Cu   -0.00263   -0.00273    0.06414
 31 Cu    0.00354   -0.00750    0.03919
 32 Cu    0.02836    0.00631   -0.03175
 33 Cu   -0.01648   -0.02198   -0.08686
 34 Cu   -0.00189    0.00092   -0.00091
 35 Cu   -0.00376    0.00166   -0.00166
 36 Cu   -0.00944    0.00038   -0.00157
 37 Cu   -0.00495    0.00074   -0.00286
 38 Cu   -0.00175    0.00048    0.05611
 39 Cu   -0.00115    0.00447    0.05059
 40 Cu    0.00555    0.00336   -0.06647
 41 Cu    0.01512   -0.01845   -0.03354
 42 Cu    0.02645    0.02428   -0.05116
 43 Cu   -0.00209    0.00074   -0.00013
 44 Cu   -0.00159    0.00065   -0.00256
 45 Cu   -0.00282    0.00288    0.00049
 46 Cu   -0.00386    0.01268   -0.00915
 47 Cu   -0.00334    0.00213   -0.00075
 48 H    -0.00647    0.00209   -0.00373
 49 H    -0.02797   -0.00626   -0.02847
 50 H     0.00423   -0.00454    0.01640
 51 H    -0.00248   -0.00174    0.02417
 52 H    -0.04649   -0.02356   -0.00675
 53 H    -0.00201   -0.00150   -0.00127
 54 H     0.00883   -0.00443   -0.00031
 55 H     0.00439   -0.00079    0.01483
 56 H    -0.00117    0.00385    0.03611
 57 H     0.00036   -0.00000   -0.00287
 58 H     0.00225    0.00197   -0.00113
 59 H    -0.00074    0.00326    0.00017
 60 H     0.00007    0.00779    0.00319
 61 H    -0.00030   -0.00135    0.00022
 62 H     0.00088   -0.00251   -0.00353
 63 H    -0.00025   -0.00031    0.01257
 64 H     0.00354    0.00163   -0.00128
 65 O     0.02202   -0.00955    0.05358
 66 O     0.00215   -0.00316    0.02644
 67 O     0.00103    0.00035    0.00428
 68 O     0.00027   -0.01432    0.02600
 69 O     0.00115    0.00114   -0.00013
 70 O     0.00084    0.00429   -0.00164
 71 O    -0.00369   -0.00073    0.00013
 72 O     0.00206    0.00679    0.00272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182456    1.480710   14.193769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468463    3.697048   14.172780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745343    1.479383   14.198761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018717    3.704036   14.216198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335725    4.435788   16.274370    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053828    2.194608   16.288228    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774485    4.430937   16.360083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472657    2.205983   16.295467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748379    5.918495   14.205529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034005    8.151301   14.189716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316502    5.923242   14.192984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599761    8.154895   14.186921    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608002    6.671220   16.272246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327253    8.889529   16.285587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050378    6.672475   16.282038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316211    1.474129   14.184126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616745    3.705061   14.198784    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185642    4.433906   16.295178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604714    2.199959   16.270105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176276    5.925301   14.186860    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462216    8.139092   14.193824    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753361    8.885268   16.270280    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469199    6.668694   16.301170    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186010    8.887531   16.267638    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293537    1.219571   20.051998    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045696    2.071064   19.119105    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866544    2.074825   21.004547    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920345    4.252792   19.959675    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444395    4.394563   17.355217    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633036    3.568347   20.097191    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943744    4.679677   19.040290    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519148    1.279649   20.883561    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242885    3.423811   20.300535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434795    5.901708   20.807424    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719635    6.640347   20.963015    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803496    8.694217   20.049730    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013531    8.803897   19.040609    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595315    7.820855   20.453812    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971834    8.457495   18.980928    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685476    5.586519   20.436621    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600779    7.183662   20.575093    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473895    2.100864   20.007683    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897374    4.212026   19.753467    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097376    8.676583   19.936422    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898972    2.136385   21.229128    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025368    6.777015   21.070556    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823417    8.710039   20.004096    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104301    4.462660   19.990411    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150943    6.392811   20.830950    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:23  -6.19   +inf  -266.268863    2             
iter:   2  23:41:27  -6.10  -4.02  -266.268754    2             
iter:   3  23:42:32  -7.01  -4.15  -266.268611    2             
iter:   4  23:43:37  -7.83  -4.90  -266.268608    2             

Converged after 4 iterations.

Dipole moment: (29.300821, 29.372631, -1.123902) |e|*Ang

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

Kinetic:       -607.601358
Potential:     +455.773054
External:        +0.000000
XC:            -125.056923
Entropy (-ST):   -0.539720
Local:          +10.886478
--------------------------
Free energy:   -266.538469
Extrapolated:  -266.268608

Fermi level: -3.24868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52846    0.23564
  0   295     -3.41472    0.21007
  0   296     -3.36819    0.19191
  0   297     -3.26641    0.13605

  1   294     -3.63128    0.24467
  1   295     -3.55198    0.23851
  1   296     -3.47990    0.22747
  1   297     -3.36785    0.19176



Forces in eV/Ang:
  0 Cu    0.01505    0.00035    0.04124
  1 Cu   -0.00315   -0.01322    0.03930
  2 Cu   -0.01152    0.00147    0.03867
  3 Cu   -0.00000   -0.00340    0.04615
  4 Cu    0.05498   -0.02128   -0.07583
  5 Cu    0.01488   -0.01408   -0.00882
  6 Cu    0.00009    0.04077    0.04618
  7 Cu   -0.01078   -0.00284   -0.01864
  8 Cu   -0.00136    0.00047    0.00040
  9 Cu   -0.00212    0.00175   -0.00140
 10 Cu   -0.00328    0.00041    0.00180
 11 Cu   -0.00330    0.00120    0.00074
 12 Cu   -0.00727    0.00349    0.00147
 13 Cu   -0.00230    0.00018    0.00092
 14 Cu   -0.00493    0.00001    0.00327
 15 Cu   -0.00477    0.01271    0.01094
 16 Cu    0.00527    0.00597    0.02821
 17 Cu    0.00144    0.01049    0.03260
 18 Cu   -0.00262    0.00079    0.05706
 19 Cu    0.00061    0.01466    0.03979
 20 Cu    0.00976   -0.00672   -0.02625
 21 Cu    0.01090   -0.02429   -0.01227
 22 Cu   -0.00878   -0.01091   -0.05417
 23 Cu   -0.00196    0.00058    0.00182
 24 Cu   -0.00175    0.00014    0.00014
 25 Cu   -0.00179    0.00104   -0.00083
 26 Cu   -0.00183    0.00080   -0.00051
 27 Cu   -0.00392    0.00172   -0.00024
 28 Cu   -0.00303    0.00024    0.00074
 29 Cu   -0.00443    0.00096    0.00139
 30 Cu   -0.00264   -0.00287    0.06526
 31 Cu    0.00357   -0.00752    0.04035
 32 Cu    0.02835    0.00612   -0.03090
 33 Cu   -0.01646   -0.02200   -0.08603
 34 Cu   -0.00191    0.00059   -0.00043
 35 Cu   -0.00371    0.00146   -0.00134
 36 Cu   -0.01029    0.00134   -0.00127
 37 Cu   -0.00530    0.00042   -0.00019
 38 Cu   -0.00172    0.00066    0.05718
 39 Cu   -0.00115    0.00446    0.05168
 40 Cu    0.00550    0.00335   -0.06566
 41 Cu    0.01513   -0.01850   -0.03268
 42 Cu    0.02644    0.02456   -0.05037
 43 Cu   -0.00202    0.00102    0.00019
 44 Cu   -0.00159    0.00088   -0.00219
 45 Cu   -0.00291    0.00329    0.00166
 46 Cu   -0.00391    0.01210   -0.00779
 47 Cu   -0.00350    0.00270    0.00089
 48 H    -0.00181   -0.00496   -0.00216
 49 H    -0.01597   -0.00557   -0.00384
 50 H     0.00292   -0.00474    0.01703
 51 H    -0.00199   -0.00184    0.02410
 52 H    -0.04596   -0.02535   -0.00595
 53 H    -0.00215   -0.00167   -0.00089
 54 H     0.00866   -0.00420   -0.00137
 55 H     0.00352   -0.00277    0.01421
 56 H    -0.00111    0.00322    0.03602
 57 H     0.00008    0.00052   -0.00267
 58 H     0.00206    0.00201   -0.00098
 59 H    -0.00026    0.00324    0.00016
 60 H     0.00034    0.00797    0.00185
 61 H    -0.00019   -0.00138    0.00029
 62 H     0.00123   -0.00203   -0.00107
 63 H    -0.00024    0.00001    0.01253
 64 H     0.00315    0.00211   -0.00141
 65 O     0.00924   -0.00233    0.03456
 66 O     0.00267   -0.00258    0.02597
 67 O     0.00132   -0.00063    0.00160
 68 O     0.00189   -0.01249    0.02447
 69 O     0.00121    0.00048   -0.00038
 70 O     0.00031    0.00402   -0.00095
 71 O    -0.00320   -0.00072    0.00057
 72 O     0.00217    0.00666    0.00255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182426    1.480747   14.193776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468410    3.697135   14.172739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745270    1.479412   14.198780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018658    3.704095   14.216199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335579    4.435947   16.274385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053768    2.194671   16.288252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774358    4.430967   16.360176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472549    2.206390   16.295777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748330    5.918519   14.205601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033967    8.151329   14.189704    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316458    5.923283   14.192957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599709    8.154932   14.186901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607926    6.671286   16.272234    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327172    8.889564   16.285577    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050271    6.672527   16.282046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316155    1.474184   14.184128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616650    3.705119   14.198741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185457    4.433935   16.295174    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604582    2.200025   16.270067    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176231    5.925334   14.186891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462175    8.139150   14.193744    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753301    8.885370   16.270283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469102    6.669084   16.300916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185923    8.887629   16.267623    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293404    1.219627   20.051927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045336    2.070964   19.118823    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866583    2.074781   21.004725    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920320    4.252778   19.959963    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444082    4.392488   17.355046    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633042    3.568313   20.097141    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943818    4.679647   19.040294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519200    1.279635   20.883673    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242866    3.423916   20.301052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434803    5.901704   20.807389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719667    6.640361   20.962972    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803483    8.694284   20.049733    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013525    8.804021   19.040642    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595310    7.820851   20.453805    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971866    8.457462   18.980886    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685486    5.586518   20.436795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600833    7.183686   20.575053    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473999    2.100742   20.008155    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897375    4.211943   19.753730    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097389    8.676574   19.936454    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898994    2.136194   21.229463    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025384    6.777019   21.070556    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823423    8.710107   20.004080    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104231    4.462656   19.990412    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150964    6.392883   20.831003    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:20  -5.84   +inf  -266.269262    2             
iter:   2  23:48:25  -5.75  -3.85  -266.269099    2             
iter:   3  23:49:29  -6.64  -3.96  -266.268726    2             
iter:   4  23:50:34  -7.41  -4.79  -266.268730    2             

Converged after 4 iterations.

Dipole moment: (29.309759, 29.361867, -1.123938) |e|*Ang

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

Kinetic:       -607.639077
Potential:     +455.803377
External:        +0.000000
XC:            -125.047583
Entropy (-ST):   -0.539729
Local:          +10.884418
--------------------------
Free energy:   -266.538594
Extrapolated:  -266.268730

Fermi level: -3.24895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52872    0.23564
  0   295     -3.41500    0.21008
  0   296     -3.36848    0.19192
  0   297     -3.26669    0.13606

  1   294     -3.63154    0.24467
  1   295     -3.55216    0.23850
  1   296     -3.48019    0.22747
  1   297     -3.36808    0.19175



Forces in eV/Ang:
  0 Cu    0.01505    0.00044    0.04074
  1 Cu   -0.00318   -0.01332    0.03869
  2 Cu   -0.01149    0.00154    0.03815
  3 Cu    0.00005   -0.00355    0.04556
  4 Cu    0.05499   -0.02133   -0.07636
  5 Cu    0.01486   -0.01411   -0.00956
  6 Cu    0.00002    0.04079    0.04571
  7 Cu   -0.01084   -0.00281   -0.01919
  8 Cu   -0.00133    0.00058    0.00007
  9 Cu   -0.00210    0.00153   -0.00114
 10 Cu   -0.00314    0.00051    0.00160
 11 Cu   -0.00311    0.00114    0.00044
 12 Cu   -0.00696    0.00317    0.00013
 13 Cu   -0.00305    0.00040   -0.00006
 14 Cu   -0.00482   -0.00128    0.00183
 15 Cu   -0.00439    0.01376    0.01127
 16 Cu    0.00523    0.00586    0.02771
 17 Cu    0.00142    0.01063    0.03207
 18 Cu   -0.00260    0.00065    0.05651
 19 Cu    0.00059    0.01478    0.03923
 20 Cu    0.00972   -0.00665   -0.02671
 21 Cu    0.01085   -0.02428   -0.01248
 22 Cu   -0.00882   -0.01086   -0.05451
 23 Cu   -0.00177    0.00071    0.00118
 24 Cu   -0.00179    0.00003   -0.00018
 25 Cu   -0.00167    0.00094   -0.00086
 26 Cu   -0.00164    0.00066   -0.00091
 27 Cu   -0.00418    0.00170   -0.00148
 28 Cu   -0.00316   -0.00017   -0.00056
 29 Cu   -0.00395    0.00114    0.00026
 30 Cu   -0.00267   -0.00284    0.06474
 31 Cu    0.00356   -0.00762    0.03980
 32 Cu    0.02831    0.00620   -0.03141
 33 Cu   -0.01655   -0.02204   -0.08655
 34 Cu   -0.00182    0.00045   -0.00100
 35 Cu   -0.00353    0.00144   -0.00159
 36 Cu   -0.00940   -0.00014   -0.00182
 37 Cu   -0.00449    0.00078   -0.00165
 38 Cu   -0.00170    0.00053    0.05666
 39 Cu   -0.00111    0.00459    0.05111
 40 Cu    0.00551    0.00345   -0.06595
 41 Cu    0.01508   -0.01844   -0.03297
 42 Cu    0.02644    0.02469   -0.05075
 43 Cu   -0.00204    0.00106   -0.00031
 44 Cu   -0.00150    0.00068   -0.00245
 45 Cu   -0.00296    0.00354    0.00096
 46 Cu   -0.00368    0.01260   -0.00947
 47 Cu   -0.00292    0.00279   -0.00027
 48 H     0.00414   -0.01354    0.00068
 49 H    -0.00040   -0.00458    0.02977
 50 H     0.00108   -0.00531    0.01877
 51 H    -0.00061   -0.00191    0.02458
 52 H    -0.04579   -0.03032   -0.00543
 53 H    -0.00184   -0.00167   -0.00027
 54 H     0.00876   -0.00402   -0.00257
 55 H     0.00223   -0.00593    0.01378
 56 H    -0.00131    0.00308    0.03702
 57 H    -0.00015    0.00108   -0.00248
 58 H     0.00180    0.00212   -0.00080
 59 H     0.00035    0.00340    0.00020
 60 H     0.00062    0.00857    0.00017
 61 H    -0.00006   -0.00152    0.00057
 62 H     0.00189   -0.00160    0.00211
 63 H    -0.00015    0.00065    0.01316
 64 H     0.00251    0.00322   -0.00166
 65 O    -0.00799    0.00219    0.01048
 66 O     0.00202    0.00077    0.03073
 67 O     0.00161   -0.00141   -0.00094
 68 O     0.00460   -0.01146    0.02647
 69 O     0.00138    0.00024   -0.00099
 70 O    -0.00038    0.00514    0.00045
 71 O    -0.00191   -0.00107    0.00089
 72 O     0.00231    0.00538    0.00295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182391    1.480795   14.193786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468342    3.697241   14.172692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745177    1.479451   14.198809    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018583    3.704166   14.216199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335398    4.436139   16.274402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053690    2.194751   16.288284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774205    4.431003   16.360281    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472414    2.206901   16.296173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748268    5.918551   14.205687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033918    8.151363   14.189690    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316404    5.923338   14.192926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599646    8.154979   14.186876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607829    6.671371   16.272217    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327070    8.889605   16.285566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050138    6.672595   16.282054    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316086    1.474250   14.184128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616531    3.705191   14.198687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185224    4.433970   16.295164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604420    2.200108   16.270021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176175    5.925378   14.186926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462123    8.139224   14.193644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753222    8.885505   16.270290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468981    6.669574   16.300591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185817    8.887760   16.267605    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293303    1.219592   20.051865    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045003    2.070838   19.118735    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866618    2.074718   21.004974    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920292    4.252758   19.960343    ( 0.0000,  0.0000,  0.0000)
  52 H      2.443673    4.389815   17.354842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633046    3.568270   20.097085    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943916    4.679610   19.040284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519258    1.279592   20.883821    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242840    3.424044   20.301726    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434810    5.901706   20.807347    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719707    6.640380   20.962922    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803472    8.694372   20.049737    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013520    8.804186   19.040671    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595305    7.820843   20.453798    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971911    8.457423   18.980861    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685496    5.586518   20.437022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600901    7.183722   20.575000    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474051    2.100639   20.008691    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897389    4.211875   19.754118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097414    8.676557   19.936480    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899032    2.135948   21.229897    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025403    6.777022   21.070549    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823427    8.710205   20.004064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104156    4.462648   19.990410    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150989    6.392976   20.831074    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:23  -6.04   +inf  -266.268909    3             
iter:   2  23:57:28  -6.88  -4.37  -266.268877    2             
iter:   3  23:58:33  -7.54  -4.49  -266.268867    2             

Converged after 3 iterations.

Dipole moment: (29.319356, 29.348581, -1.125070) |e|*Ang

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

Kinetic:       -607.671163
Potential:     +455.827619
External:        +0.000000
XC:            -125.040003
Entropy (-ST):   -0.539741
Local:          +10.884550
--------------------------
Free energy:   -266.538738
Extrapolated:  -266.268867

Fermi level: -3.24988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52989    0.23567
  0   295     -3.41594    0.21008
  0   296     -3.36938    0.19191
  0   297     -3.26762    0.13606

  1   294     -3.63255    0.24467
  1   295     -3.55309    0.23850
  1   296     -3.48114    0.22748
  1   297     -3.36900    0.19174



Forces in eV/Ang:
  0 Cu    0.01514    0.00080    0.03966
  1 Cu   -0.00317   -0.01280    0.03765
  2 Cu   -0.01160    0.00195    0.03705
  3 Cu   -0.00002   -0.00304    0.04474
  4 Cu    0.05494   -0.02088   -0.07605
  5 Cu    0.01478   -0.01313   -0.00990
  6 Cu   -0.00004    0.04127    0.04525
  7 Cu   -0.01074   -0.00199   -0.01940
  8 Cu   -0.00142    0.00187    0.00200
  9 Cu   -0.00203    0.00104    0.00137
 10 Cu   -0.00290    0.00187    0.00341
 11 Cu   -0.00255    0.00056    0.00218
 12 Cu   -0.00634    0.00081    0.00403
 13 Cu   -0.00197    0.00163    0.00436
 14 Cu   -0.00312   -0.00245    0.00304
 15 Cu   -0.00454    0.01432    0.01414
 16 Cu    0.00532    0.00559    0.02694
 17 Cu    0.00138    0.01007    0.03116
 18 Cu   -0.00256    0.00031    0.05561
 19 Cu    0.00069    0.01426    0.03821
 20 Cu    0.00973   -0.00703   -0.02697
 21 Cu    0.01089   -0.02506   -0.01242
 22 Cu   -0.00881   -0.01162   -0.05456
 23 Cu   -0.00157   -0.00072    0.00241
 24 Cu   -0.00159    0.00010    0.00137
 25 Cu   -0.00144   -0.00060    0.00092
 26 Cu   -0.00153    0.00069    0.00078
 27 Cu   -0.00406    0.00058    0.00156
 28 Cu   -0.00254    0.00168    0.00332
 29 Cu   -0.00354   -0.00011    0.00308
 30 Cu   -0.00265   -0.00257    0.06348
 31 Cu    0.00361   -0.00704    0.03879
 32 Cu    0.02813    0.00704   -0.03174
 33 Cu   -0.01664   -0.02150   -0.08627
 34 Cu   -0.00159    0.00174    0.00135
 35 Cu   -0.00362    0.00086    0.00034
 36 Cu   -0.01038   -0.00164   -0.00036
 37 Cu   -0.00475    0.00178    0.00414
 38 Cu   -0.00184    0.00019    0.05577
 39 Cu   -0.00116    0.00404    0.05014
 40 Cu    0.00525    0.00301   -0.06612
 41 Cu    0.01522   -0.01889   -0.03306
 42 Cu    0.02629    0.02394   -0.05074
 43 Cu   -0.00206   -0.00036    0.00125
 44 Cu   -0.00147    0.00104   -0.00092
 45 Cu   -0.00277    0.00501    0.00394
 46 Cu   -0.00363    0.01165   -0.00762
 47 Cu   -0.00322    0.00450    0.00333
 48 H     0.00703   -0.01818    0.00220
 49 H     0.01283   -0.00268    0.06048
 50 H     0.00044   -0.00583    0.01998
 51 H     0.00132   -0.00196    0.02523
 52 H    -0.04546   -0.03683   -0.00492
 53 H    -0.00235   -0.00236   -0.00005
 54 H     0.00872   -0.00416   -0.00387
 55 H     0.00127   -0.00924    0.01327
 56 H    -0.00128    0.00320    0.03816
 57 H    -0.00033    0.00129   -0.00244
 58 H     0.00130    0.00215   -0.00072
 59 H     0.00065    0.00364    0.00022
 60 H     0.00094    0.00948   -0.00144
 61 H     0.00004   -0.00168    0.00063
 62 H     0.00241   -0.00120    0.00453
 63 H    -0.00007    0.00105    0.01388
 64 H     0.00179    0.00452   -0.00203
 65 O    -0.03768    0.01257   -0.03223
 66 O     0.00096    0.00443    0.03515
 67 O     0.00191   -0.00236   -0.00591
 68 O     0.00924   -0.00904    0.02862
 69 O     0.00168   -0.00024   -0.00198
 70 O    -0.00134    0.00650    0.00224
 71 O    -0.00046   -0.00099    0.00085
 72 O     0.00287    0.00307    0.00319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182348    1.480866   14.193816    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468258    3.697363   14.172658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745062    1.479512   14.198863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018494    3.704248   14.216214    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335177    4.436350   16.274455    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053598    2.194859   16.288362    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774032    4.431037   16.360412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472247    2.207542   16.296697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748194    5.918580   14.205798    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033856    8.151405   14.189685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316338    5.923394   14.192903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599569    8.155036   14.186857    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607707    6.671468   16.272219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326948    8.889670   16.285583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049977    6.672671   16.282087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316001    1.474339   14.184145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616384    3.705273   14.198635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184921    4.433998   16.295157    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604218    2.200219   16.270012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176105    5.925422   14.186980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462060    8.139319   14.193530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753123    8.885692   16.270325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468831    6.670177   16.300195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185685    8.887944   16.267613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293264    1.219409   20.051827    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044811    2.070696   19.119136    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866645    2.074624   21.005323    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920275    4.252731   19.960845    ( 0.0000,  0.0000,  0.0000)
  52 H      2.443137    4.386395   17.354602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633044    3.568208   20.097024    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944044    4.679560   19.040248    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519314    1.279484   20.884012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242803    3.424201   20.302608    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434814    5.901718   20.807295    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719753    6.640408   20.962862    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803469    8.694486   20.049743    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013519    8.804409   19.040680    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595302    7.820828   20.453793    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971978    8.457379   18.980874    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685506    5.586526   20.437322    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600977    7.183784   20.574930    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473792    2.100646   20.008947    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897409    4.211854   19.754697    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097456    8.676523   19.936459    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899130    2.135655   21.230473    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025428    6.777021   21.070524    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823420    8.710351   20.004062    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104085    4.462635   19.990405    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151026    6.393078   20.831167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:27  -5.44   +inf  -266.270605    3             
iter:   2  00:06:31  -5.36  -3.66  -266.270039    3             
iter:   3  00:07:36  -6.26  -3.77  -266.269141    2             
iter:   4  00:08:41  -7.10  -4.62  -266.269117    2             
iter:   5  00:09:46  -7.64  -4.85  -266.269121    2             

Converged after 5 iterations.

Dipole moment: (29.329294, 29.328330, -1.125407) |e|*Ang

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

Kinetic:       -607.629383
Potential:     +455.785739
External:        +0.000000
XC:            -125.045218
Entropy (-ST):   -0.539729
Local:          +10.889605
--------------------------
Free energy:   -266.538986
Extrapolated:  -266.269121

Fermi level: -3.24985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52969    0.23565
  0   295     -3.41591    0.21008
  0   296     -3.36946    0.19196
  0   297     -3.26761    0.13607

  1   294     -3.63261    0.24468
  1   295     -3.55284    0.23848
  1   296     -3.48112    0.22748
  1   297     -3.36895    0.19173



Forces in eV/Ang:
  0 Cu    0.01518    0.00091    0.04087
  1 Cu   -0.00316   -0.01303    0.03910
  2 Cu   -0.01164    0.00205    0.03826
  3 Cu    0.00000   -0.00327    0.04599
  4 Cu    0.05493   -0.02112   -0.07491
  5 Cu    0.01475   -0.01274   -0.00922
  6 Cu   -0.00020    0.04111    0.04590
  7 Cu   -0.01083   -0.00188   -0.01841
  8 Cu   -0.00062    0.00257    0.00249
  9 Cu   -0.00208    0.00055   -0.00010
 10 Cu   -0.00384    0.00258    0.00410
 11 Cu   -0.00309    0.00011    0.00156
 12 Cu   -0.00690    0.00214    0.00085
 13 Cu   -0.00230    0.00086   -0.00021
 14 Cu   -0.00488    0.00497    0.00195
 15 Cu   -0.00396    0.00931    0.00743
 16 Cu    0.00533    0.00560    0.02826
 17 Cu    0.00130    0.01023    0.03236
 18 Cu   -0.00253    0.00030    0.05694
 19 Cu    0.00078    0.01444    0.03955
 20 Cu    0.00961   -0.00685   -0.02649
 21 Cu    0.01058   -0.02487   -0.01160
 22 Cu   -0.00872   -0.01143   -0.05389
 23 Cu   -0.00184   -0.00115    0.00223
 24 Cu   -0.00152    0.00065    0.00068
 25 Cu   -0.00172   -0.00020    0.00025
 26 Cu   -0.00190    0.00122    0.00002
 27 Cu   -0.00274    0.00007    0.00026
 28 Cu   -0.00311    0.00074    0.00016
 29 Cu   -0.00535   -0.00042    0.00210
 30 Cu   -0.00264   -0.00249    0.06477
 31 Cu    0.00358   -0.00728    0.04019
 32 Cu    0.02807    0.00716   -0.03086
 33 Cu   -0.01667   -0.02178   -0.08530
 34 Cu   -0.00189    0.00161    0.00033
 35 Cu   -0.00338    0.00046   -0.00019
 36 Cu   -0.01055    0.00636   -0.00424
 37 Cu   -0.00560    0.00087   -0.00025
 38 Cu   -0.00187    0.00021    0.05706
 39 Cu   -0.00117    0.00414    0.05144
 40 Cu    0.00503    0.00291   -0.06572
 41 Cu    0.01542   -0.01910   -0.03257
 42 Cu    0.02636    0.02425   -0.05012
 43 Cu   -0.00195   -0.00083    0.00122
 44 Cu   -0.00149    0.00256   -0.00199
 45 Cu   -0.00350    0.00580    0.00105
 46 Cu   -0.00361    0.00676   -0.00555
 47 Cu   -0.00249    0.00518    0.00029
 48 H     0.00311   -0.01195    0.00156
 49 H     0.01021   -0.00021    0.05702
 50 H     0.00161   -0.00577    0.01869
 51 H     0.00173   -0.00149    0.02394
 52 H    -0.04319   -0.03663   -0.00399
 53 H    -0.00332   -0.00280   -0.00024
 54 H     0.00850   -0.00390   -0.00416
 55 H     0.00143   -0.00924    0.01287
 56 H    -0.00059    0.00181    0.03639
 57 H    -0.00007    0.00085   -0.00254
 58 H     0.00052    0.00204   -0.00045
 59 H     0.00051    0.00322    0.00015
 60 H     0.00086    0.00904   -0.00171
 61 H     0.00021   -0.00192    0.00047
 62 H     0.00219   -0.00150    0.00310
 63 H    -0.00011    0.00157    0.01321
 64 H     0.00117    0.00470   -0.00212
 65 O    -0.04943    0.01410   -0.06751
 66 O    -0.00197    0.00128    0.02858
 67 O    -0.00022    0.00028   -0.00784
 68 O     0.00844   -0.00164    0.02275
 69 O     0.00307   -0.00019   -0.00122
 70 O    -0.00214    0.00279    0.00395
 71 O     0.00043   -0.00051    0.00292
 72 O     0.00354    0.00213    0.00175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182302    1.480972   14.193876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468153    3.697501   14.172624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744910    1.479606   14.198957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018381    3.704336   14.216239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334903    4.436599   16.274520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053485    2.194993   16.288449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.773817    4.431144   16.360564    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472043    2.208290   16.297308    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748102    5.918602   14.205939    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033781    8.151462   14.189684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316255    5.923456   14.192884    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599473    8.155111   14.186839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607568    6.671574   16.272231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326795    8.889754   16.285603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049762    6.672752   16.282141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315895    1.474454   14.184171    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616204    3.705363   14.198580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184529    4.434101   16.295113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603959    2.200354   16.270004    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176018    5.925462   14.187055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461982    8.139455   14.193390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752992    8.885950   16.270365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468646    6.670866   16.299734    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185530    8.888197   16.267622    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293261    1.219108   20.051811    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044761    2.070557   19.120102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866676    2.074493   21.005786    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920278    4.252698   19.961492    ( 0.0000,  0.0000,  0.0000)
  52 H      2.442450    4.382085   17.354327    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633024    3.568119   20.096955    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944212    4.679498   19.040175    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519371    1.279297   20.884257    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242763    3.424379   20.303735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434817    5.901736   20.807230    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719797    6.640445   20.962794    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803473    8.694628   20.049750    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013523    8.804700   19.040663    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595301    7.820800   20.453790    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972069    8.457326   18.980921    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685515    5.586546   20.437708    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601059    7.183881   20.574837    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473032    2.100804   20.008500    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897407    4.211858   19.755453    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097497    8.676494   19.936360    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899295    2.135376   21.231170    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025477    6.777016   21.070486    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823393    8.710518   20.004096    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104026    4.462622   19.990419    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151085    6.393181   20.831274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:30  -5.42   +inf  -266.270398    3             
iter:   2  00:15:35  -5.53  -3.74  -266.270109    2             
iter:   3  00:16:39  -6.46  -3.82  -266.269497    2             
iter:   4  00:17:44  -6.67  -4.46  -266.269496    2             
iter:   5  00:18:49  -7.16  -4.61  -266.269462    2             
iter:   6  00:19:54  -7.62  -4.84  -266.269455    2             

Converged after 6 iterations.

Dipole moment: (29.338241, 29.299639, -1.124144) |e|*Ang

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

Kinetic:       -607.577886
Potential:     +455.743492
External:        +0.000000
XC:            -125.057812
Entropy (-ST):   -0.539755
Local:          +10.892628
--------------------------
Free energy:   -266.539333
Extrapolated:  -266.269455

Fermi level: -3.24957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52944    0.23565
  0   295     -3.41568    0.21009
  0   296     -3.36926    0.19199
  0   297     -3.26731    0.13606

  1   294     -3.63240    0.24468
  1   295     -3.55238    0.23846
  1   296     -3.48090    0.22749
  1   297     -3.36857    0.19168



Forces in eV/Ang:
  0 Cu    0.01515    0.00038    0.03905
  1 Cu   -0.00314   -0.01373    0.03729
  2 Cu   -0.01158    0.00150    0.03647
  3 Cu    0.00006   -0.00395    0.04394
  4 Cu    0.05484   -0.02186   -0.07633
  5 Cu    0.01477   -0.01315   -0.01042
  6 Cu   -0.00043    0.04060    0.04447
  7 Cu   -0.01115   -0.00261   -0.01924
  8 Cu    0.00011    0.00143    0.00214
  9 Cu   -0.00204    0.00023   -0.00246
 10 Cu   -0.00455    0.00148    0.00393
 11 Cu   -0.00374   -0.00024    0.00031
 12 Cu   -0.00761    0.00474   -0.00351
 13 Cu   -0.00277   -0.00138   -0.00668
 14 Cu   -0.00722    0.01265    0.00097
 15 Cu   -0.00311    0.00455    0.00120
 16 Cu    0.00525    0.00621    0.02604
 17 Cu    0.00127    0.01082    0.03034
 18 Cu   -0.00256    0.00096    0.05486
 19 Cu    0.00076    0.01499    0.03755
 20 Cu    0.00944   -0.00622   -0.02806
 21 Cu    0.01019   -0.02378   -0.01315
 22 Cu   -0.00869   -0.01027   -0.05587
 23 Cu   -0.00221    0.00010    0.00215
 24 Cu   -0.00154    0.00130    0.00002
 25 Cu   -0.00199    0.00197   -0.00058
 26 Cu   -0.00213    0.00186   -0.00069
 27 Cu   -0.00116    0.00122   -0.00108
 28 Cu   -0.00369   -0.00150   -0.00430
 29 Cu   -0.00744    0.00074    0.00121
 30 Cu   -0.00266   -0.00298    0.06323
 31 Cu    0.00350   -0.00801    0.03836
 32 Cu    0.02814    0.00646   -0.03174
 33 Cu   -0.01665   -0.02258   -0.08687
 34 Cu   -0.00218   -0.00036   -0.00115
 35 Cu   -0.00299    0.00022   -0.00153
 36 Cu   -0.00905    0.01450   -0.00710
 37 Cu   -0.00634   -0.00169   -0.00917
 38 Cu   -0.00176    0.00085    0.05499
 39 Cu   -0.00111    0.00461    0.04936
 40 Cu    0.00485    0.00329   -0.06732
 41 Cu    0.01558   -0.01882   -0.03410
 42 Cu    0.02651    0.02548   -0.05204
 43 Cu   -0.00163    0.00043    0.00119
 44 Cu   -0.00145    0.00375   -0.00277
 45 Cu   -0.00410    0.00485   -0.00190
 46 Cu   -0.00345    0.00415   -0.00421
 47 Cu   -0.00171    0.00388   -0.00397
 48 H    -0.00918    0.00823    0.00066
 49 H    -0.02060   -0.00108   -0.00558
 50 H     0.00446   -0.00580    0.01743
 51 H     0.00030   -0.00068    0.02306
 52 H    -0.04073   -0.03781   -0.00338
 53 H    -0.00357   -0.00118   -0.00048
 54 H     0.00889   -0.00383   -0.00244
 55 H     0.00317   -0.00462    0.01471
 56 H    -0.00056    0.00187    0.03386
 57 H     0.00072   -0.00045   -0.00299
 58 H    -0.00003    0.00203   -0.00019
 59 H    -0.00010    0.00277    0.00008
 60 H     0.00011    0.00813    0.00089
 61 H     0.00026   -0.00239    0.00056
 62 H     0.00144   -0.00308   -0.00341
 63 H    -0.00071    0.00140    0.01213
 64 H     0.00164    0.00335   -0.00172
 65 O     0.00132   -0.00981   -0.00443
 66 O    -0.00194   -0.00270    0.02464
 67 O    -0.00224    0.00524    0.00004
 68 O    -0.00008   -0.00215    0.01686
 69 O     0.00365    0.00191   -0.00069
 70 O    -0.00065   -0.00008    0.00127
 71 O     0.00003   -0.00124    0.00345
 72 O     0.00341    0.00523    0.00027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182264    1.481107   14.193969    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468023    3.697654   14.172561    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744701    1.479728   14.199099    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018229    3.704429   14.216263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334547    4.436928   16.274542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053339    2.195131   16.288461    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.773517    4.431441   16.360728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471804    2.209112   16.297948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747981    5.918631   14.206117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033687    8.151545   14.189682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316146    5.923553   14.192859    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599348    8.155217   14.186813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607426    6.671708   16.272238    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326596    8.889831   16.285568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049451    6.672856   16.282210    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315757    1.474575   14.184189    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615987    3.705462   14.198504    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184043    4.434404   16.294985    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603618    2.200484   16.269879    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175913    5.925514   14.187158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461885    8.139658   14.193206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752810    8.886284   16.270373    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468418    6.671631   16.299209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185354    8.888521   16.267576    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293141    1.218923   20.051810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044484    2.070412   19.120964    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866749    2.074311   21.006385    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920284    4.252668   19.962319    ( 0.0000,  0.0000,  0.0000)
  52 H      2.441582    4.376667   17.354016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632974    3.568017   20.096873    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944438    4.679417   19.040079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519454    1.279068   20.884602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242716    3.424585   20.305153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434829    5.901746   20.807141    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719835    6.640494   20.962719    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803477    8.694801   20.049759    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013523    8.805068   19.040649    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595305    7.820751   20.453790    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972180    8.457240   18.980923    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685516    5.586582   20.438195    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601155    7.184007   20.574721    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472301    2.100837   20.007988    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897377    4.211840   19.756392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097508    8.676537   19.936264    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899434    2.135107   21.231956    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025562    6.777031   21.070439    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823358    8.710675   20.004139    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103978    4.462598   19.990465    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151171    6.393329   20.831380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:34  -5.19   +inf  -266.271729    3             
iter:   2  00:24:38  -5.26  -3.60  -266.270967    2             
iter:   3  00:25:43  -6.12  -3.71  -266.269902    2             
iter:   4  00:26:48  -6.16  -4.27  -266.269804    2             
iter:   5  00:27:53  -7.15  -4.56  -266.269800    2             
iter:   6  00:28:58  -7.27  -4.57  -266.269799    2             
iter:   7  00:30:03  -7.32  -4.80  -266.269801    2             
iter:   8  00:31:08  -8.44  -5.06  -266.269802    2             

Converged after 8 iterations.

Dipole moment: (29.347424, 29.267613, -1.125130) |e|*Ang

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

Kinetic:       -607.675143
Potential:     +455.838024
External:        +0.000000
XC:            -125.053492
Entropy (-ST):   -0.539725
Local:          +10.890671
--------------------------
Free energy:   -266.539665
Extrapolated:  -266.269802

Fermi level: -3.24989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52977    0.23565
  0   295     -3.41592    0.21007
  0   296     -3.36961    0.19201
  0   297     -3.26755    0.13601

  1   294     -3.63290    0.24469
  1   295     -3.55252    0.23844
  1   296     -3.48120    0.22749
  1   297     -3.36887    0.19168



Forces in eV/Ang:
  0 Cu    0.01505    0.00069    0.04047
  1 Cu   -0.00330   -0.01323    0.03861
  2 Cu   -0.01143    0.00184    0.03787
  3 Cu    0.00012   -0.00358    0.04544
  4 Cu    0.05499   -0.02122   -0.07553
  5 Cu    0.01463   -0.01286   -0.01023
  6 Cu   -0.00068    0.04125    0.04479
  7 Cu   -0.01134   -0.00216   -0.01848
  8 Cu   -0.00012    0.00290    0.00409
  9 Cu   -0.00251   -0.00024   -0.00087
 10 Cu   -0.00466    0.00286    0.00546
 11 Cu   -0.00313   -0.00036    0.00125
 12 Cu   -0.00660    0.00137    0.00210
 13 Cu   -0.00269    0.00019    0.00071
 14 Cu   -0.00725    0.01079    0.00469
 15 Cu   -0.00423    0.00414    0.00691
 16 Cu    0.00523    0.00590    0.02754
 17 Cu    0.00128    0.01035    0.03184
 18 Cu   -0.00259    0.00073    0.05637
 19 Cu    0.00069    0.01455    0.03892
 20 Cu    0.00936   -0.00664   -0.02702
 21 Cu    0.00983   -0.02413   -0.01181
 22 Cu   -0.00852   -0.01052   -0.05465
 23 Cu   -0.00174   -0.00032    0.00057
 24 Cu   -0.00150    0.00099    0.00041
 25 Cu   -0.00197    0.00127   -0.00002
 26 Cu   -0.00218    0.00158   -0.00018
 27 Cu   -0.00302    0.00125    0.00266
 28 Cu   -0.00332    0.00085    0.00141
 29 Cu   -0.00508    0.00114    0.00451
 30 Cu   -0.00271   -0.00279    0.06443
 31 Cu    0.00361   -0.00753    0.03977
 32 Cu    0.02815    0.00689   -0.03103
 33 Cu   -0.01693   -0.02195   -0.08605
 34 Cu   -0.00212    0.00077    0.00028
 35 Cu   -0.00343    0.00003   -0.00014
 36 Cu   -0.01187    0.01243   -0.00432
 37 Cu   -0.00557    0.00022   -0.00071
 38 Cu   -0.00170    0.00065    0.05650
 39 Cu   -0.00105    0.00417    0.05096
 40 Cu    0.00499    0.00263   -0.06606
 41 Cu    0.01530   -0.01957   -0.03278
 42 Cu    0.02643    0.02575   -0.05089
 43 Cu   -0.00237   -0.00008   -0.00004
 44 Cu   -0.00168    0.00416   -0.00318
 45 Cu   -0.00367    0.00884    0.00303
 46 Cu   -0.00415    0.00292   -0.00128
 47 Cu   -0.00289    0.00832    0.00171
 48 H    -0.01829    0.02256   -0.00111
 49 H    -0.04777   -0.00314   -0.06324
 50 H     0.00542   -0.00531    0.01606
 51 H    -0.00174   -0.00033    0.02230
 52 H    -0.03869   -0.04199   -0.00245
 53 H    -0.00377    0.00110   -0.00115
 54 H     0.00922   -0.00498    0.00082
 55 H     0.00490    0.00043    0.01620
 56 H    -0.00077    0.00279    0.02988
 57 H     0.00114   -0.00113   -0.00321
 58 H     0.00045    0.00224    0.00016
 59 H    -0.00109    0.00272    0.00016
 60 H    -0.00059    0.00776    0.00454
 61 H     0.00035   -0.00205    0.00055
 62 H     0.00074   -0.00316   -0.00671
 63 H    -0.00122    0.00066    0.01102
 64 H     0.00228    0.00204   -0.00104
 65 O     0.05130   -0.02517    0.06639
 66 O     0.00189   -0.00887    0.01933
 67 O    -0.00304    0.00622    0.00501
 68 O    -0.00489   -0.00584    0.00840
 69 O     0.00239    0.00281   -0.00012
 70 O     0.00243   -0.00101   -0.00327
 71 O    -0.00303   -0.00389    0.00012
 72 O     0.00365    0.00817   -0.00010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182228    1.481297   14.194130    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467855    3.697816   14.172485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744422    1.479902   14.199321    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018039    3.704524   14.216300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334110    4.437297   16.274601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053154    2.195292   16.288499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.773114    4.431930   16.360966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471505    2.210013   16.298708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747834    5.918661   14.206312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033573    8.151652   14.189682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316008    5.923680   14.192836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599189    8.155354   14.186784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607250    6.671872   16.272296    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326347    8.889935   16.285557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049064    6.672990   16.282347    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315584    1.474721   14.184219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615719    3.705566   14.198425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183397    4.434909   16.294799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603191    2.200637   16.269747    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175777    5.925569   14.187270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461762    8.139942   14.192966    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752575    8.886769   16.270422    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468127    6.672462   16.298654    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185135    8.888995   16.267553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292741    1.219094   20.051800    ( 0.0000,  0.0000,  0.0000)
  49 H      7.043513    2.070227   19.120814    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866890    2.074073   21.007137    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920265    4.252645   19.963366    ( 0.0000,  0.0000,  0.0000)
  52 H      2.440481    4.369967   17.353676    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632884    3.567934   20.096766    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944746    4.679291   19.040004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519596    1.278865   20.885102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242658    3.424837   20.306876    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434859    5.901736   20.807017    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719872    6.640564   20.962642    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803465    8.695010   20.049769    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013507    8.805524   19.040694    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595314    7.820680   20.453794    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972304    8.457113   18.980824    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685497    5.586625   20.438792    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601279    7.184148   20.574588    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472378    2.100487   20.008501    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897373    4.211699   19.757486    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097473    8.676680   19.936250    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899473    2.134784   21.232733    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025674    6.777087   21.070389    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823362    8.710808   20.004125    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103892    4.462521   19.990500    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151295    6.393579   20.831480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:43  -5.26   +inf  -266.270897    2             
iter:   2  00:35:47  -5.80  -3.82  -266.270746    2             
iter:   3  00:36:52  -6.62  -3.95  -266.270435    2             
iter:   4  00:37:57  -6.04  -4.31  -266.270469    2             
iter:   5  00:39:02  -6.96  -4.52  -266.270424    2             
iter:   6  00:40:07  -6.94  -4.57  -266.270412    2             
iter:   7  00:41:12  -7.58  -4.89  -266.270400    2             

Converged after 7 iterations.

Dipole moment: (29.364546, 29.221423, -1.124362) |e|*Ang

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

Kinetic:       -607.570569
Potential:     +455.739510
External:        +0.000000
XC:            -125.056525
Entropy (-ST):   -0.539750
Local:          +10.887060
--------------------------
Free energy:   -266.540274
Extrapolated:  -266.270400

Fermi level: -3.24969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52958    0.23565
  0   295     -3.41572    0.21007
  0   296     -3.36954    0.19206
  0   297     -3.26736    0.13601

  1   294     -3.63282    0.24469
  1   295     -3.55204    0.23841
  1   296     -3.48104    0.22750
  1   297     -3.36858    0.19163



Forces in eV/Ang:
  0 Cu    0.01510    0.00035    0.03924
  1 Cu   -0.00338   -0.01307    0.03731
  2 Cu   -0.01136    0.00153    0.03659
  3 Cu    0.00024   -0.00343    0.04395
  4 Cu    0.05493   -0.02098   -0.07598
  5 Cu    0.01468   -0.01235   -0.01118
  6 Cu   -0.00101    0.04190    0.04367
  7 Cu   -0.01177   -0.00227   -0.01872
  8 Cu   -0.00016    0.00320    0.00317
  9 Cu   -0.00220    0.00023   -0.00212
 10 Cu   -0.00448    0.00324    0.00456
 11 Cu   -0.00342    0.00004    0.00039
 12 Cu   -0.00702    0.00082    0.00068
 13 Cu   -0.00105    0.00096   -0.00059
 14 Cu   -0.00906    0.01490    0.00384
 15 Cu   -0.00416    0.00333    0.00256
 16 Cu    0.00516    0.00638    0.02633
 17 Cu    0.00124    0.01005    0.03069
 18 Cu   -0.00261    0.00112    0.05515
 19 Cu    0.00064    0.01431    0.03788
 20 Cu    0.00910   -0.00710   -0.02783
 21 Cu    0.00949   -0.02356   -0.01237
 22 Cu   -0.00857   -0.00988   -0.05559
 23 Cu   -0.00177   -0.00016   -0.00006
 24 Cu   -0.00147    0.00058   -0.00022
 25 Cu   -0.00228    0.00173   -0.00080
 26 Cu   -0.00230    0.00114   -0.00077
 27 Cu   -0.00203    0.00190    0.00083
 28 Cu   -0.00298    0.00063    0.00025
 29 Cu   -0.00641    0.00122    0.00207
 30 Cu   -0.00283   -0.00313    0.06330
 31 Cu    0.00357   -0.00733    0.03835
 32 Cu    0.02814    0.00684   -0.03157
 33 Cu   -0.01699   -0.02169   -0.08676
 34 Cu   -0.00227    0.00042   -0.00108
 35 Cu   -0.00338    0.00024   -0.00123
 36 Cu   -0.01006    0.01619   -0.00566
 37 Cu   -0.00743    0.00027    0.00049
 38 Cu   -0.00160    0.00107    0.05518
 39 Cu   -0.00096    0.00379    0.04988
 40 Cu    0.00458    0.00188   -0.06700
 41 Cu    0.01569   -0.02041   -0.03361
 42 Cu    0.02652    0.02645   -0.05207
 43 Cu   -0.00214    0.00040   -0.00086
 44 Cu   -0.00158    0.00371   -0.00382
 45 Cu   -0.00395    0.00771   -0.00013
 46 Cu   -0.00392    0.00039   -0.00088
 47 Cu   -0.00301    0.00745   -0.00001
 48 H    -0.00737    0.00467   -0.00066
 49 H    -0.02720   -0.00232   -0.02154
 50 H     0.00113   -0.00480    0.01665
 51 H    -0.00125   -0.00011    0.02145
 52 H    -0.03574   -0.04740   -0.00267
 53 H    -0.00409    0.00132   -0.00106
 54 H     0.00937   -0.00535    0.00211
 55 H     0.00402   -0.00069    0.01528
 56 H    -0.00015    0.00170    0.02765
 57 H     0.00069    0.00041   -0.00295
 58 H     0.00194    0.00282    0.00045
 59 H    -0.00129    0.00243    0.00004
 60 H    -0.00032    0.00782    0.00332
 61 H     0.00128   -0.00042   -0.00039
 62 H     0.00138   -0.00162   -0.00125
 63 H    -0.00066    0.00165    0.01078
 64 H     0.00159    0.00304   -0.00131
 65 O     0.01857   -0.00317    0.02091
 66 O     0.00212   -0.00975    0.01622
 67 O    -0.00265   -0.00141   -0.00065
 68 O     0.00098   -0.00318    0.00182
 69 O     0.00085   -0.00028   -0.00032
 70 O     0.00247   -0.00285   -0.00218
 71 O    -0.00469   -0.00321   -0.00183
 72 O     0.00355    0.00648   -0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182196    1.481562   14.194360    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467644    3.697996   14.172370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744057    1.480151   14.199630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017791    3.704629   14.216338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333555    4.437703   16.274679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052951    2.195497   16.288542    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.772539    4.432743   16.361281    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471129    2.210996   16.299533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747653    5.918694   14.206516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033431    8.151782   14.189675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315826    5.923852   14.192798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598983    8.155521   14.186739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607047    6.672086   16.272380    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326039    8.890067   16.285553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048550    6.673162   16.282525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315362    1.474888   14.184235    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615386    3.705682   14.198320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182577    4.435750   16.294509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602615    2.200816   16.269629    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175602    5.925639   14.187378    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461608    8.140320   14.192642    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752265    8.887422   16.270461    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467760    6.673324   16.298071    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184858    8.889640   16.267527    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292199    1.219364   20.051785    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042053    2.070005   19.120203    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867035    2.073768   21.008116    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920220    4.252633   19.964706    ( 0.0000,  0.0000,  0.0000)
  52 H      2.439070    4.361621   17.353291    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632733    3.567880   20.096629    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945176    4.679096   19.039981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519800    1.278668   20.885803    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242599    3.425129   20.308981    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434902    5.901731   20.806852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719940    6.640675   20.962568    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803430    8.695261   20.049781    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013479    8.806101   19.040795    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595351    7.820612   20.453785    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972457    8.456963   18.980702    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685465    5.586696   20.439541    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601426    7.184333   20.574426    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472835    2.100081   20.009422    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897409    4.211379   19.758748    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097386    8.676798   19.936227    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899506    2.134439   21.233398    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025792    6.777134   21.070331    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823416    8.710873   20.004060    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103721    4.462386   19.990483    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151469    6.393931   20.831553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:52  -5.05   +inf  -266.271513    2             
iter:   2  00:46:56  -6.04  -3.90  -266.271295    2             
iter:   3  00:48:01  -6.80  -3.99  -266.271156    2             
iter:   4  00:49:06  -6.22  -4.22  -266.271098    2             
iter:   5  00:50:11  -6.71  -4.37  -266.271079    2             
iter:   6  00:51:16  -7.09  -4.67  -266.271074    2             
iter:   7  00:52:21  -7.06  -4.70  -266.271068    2             
iter:   8  00:53:26  -8.23  -4.94  -266.271069    2             

Converged after 8 iterations.

Dipole moment: (29.391854, 29.162033, -1.124987) |e|*Ang

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

Kinetic:       -607.675402
Potential:     +455.824667
External:        +0.000000
XC:            -125.036429
Entropy (-ST):   -0.539753
Local:          +10.885971
--------------------------
Free energy:   -266.540946
Extrapolated:  -266.271069

Fermi level: -3.24997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52982    0.23565
  0   295     -3.41600    0.21007
  0   296     -3.36986    0.19208
  0   297     -3.26765    0.13603

  1   294     -3.63333    0.24471
  1   295     -3.55194    0.23836
  1   296     -3.48138    0.22751
  1   297     -3.36879    0.19161



Forces in eV/Ang:
  0 Cu    0.01512    0.00072    0.03984
  1 Cu   -0.00313   -0.01352    0.03800
  2 Cu   -0.01167    0.00190    0.03717
  3 Cu   -0.00004   -0.00395    0.04488
  4 Cu    0.05483   -0.02164   -0.07456
  5 Cu    0.01420   -0.01167   -0.01055
  6 Cu   -0.00099    0.04150    0.04399
  7 Cu   -0.01202   -0.00176   -0.01760
  8 Cu   -0.00016    0.00358    0.00342
  9 Cu   -0.00262   -0.00076    0.00027
 10 Cu   -0.00442    0.00344    0.00480
 11 Cu   -0.00348   -0.00067    0.00121
 12 Cu   -0.00621   -0.00097    0.00109
 13 Cu   -0.00339    0.00222    0.00162
 14 Cu   -0.01073    0.01033    0.00356
 15 Cu   -0.00452    0.00663    0.00561
 16 Cu    0.00552    0.00611    0.02685
 17 Cu    0.00109    0.01051    0.03103
 18 Cu   -0.00258    0.00088    0.05562
 19 Cu    0.00112    0.01483    0.03800
 20 Cu    0.00936   -0.00643   -0.02738
 21 Cu    0.00941   -0.02391   -0.01105
 22 Cu   -0.00834   -0.01010   -0.05469
 23 Cu   -0.00207    0.00032   -0.00041
 24 Cu   -0.00226    0.00122    0.00048
 25 Cu   -0.00186    0.00135    0.00032
 26 Cu   -0.00127    0.00161   -0.00041
 27 Cu   -0.00343    0.00310   -0.00004
 28 Cu   -0.00320    0.00150    0.00107
 29 Cu   -0.00463    0.00297    0.00136
 30 Cu   -0.00254   -0.00307    0.06353
 31 Cu    0.00362   -0.00777    0.03923
 32 Cu    0.02838    0.00739   -0.03073
 33 Cu   -0.01748   -0.02228   -0.08561
 34 Cu   -0.00216    0.00071   -0.00098
 35 Cu   -0.00286   -0.00046   -0.00062
 36 Cu   -0.00833    0.01093   -0.00518
 37 Cu   -0.00467    0.00196    0.00396
 38 Cu   -0.00199    0.00084    0.05581
 39 Cu   -0.00127    0.00426    0.05011
 40 Cu    0.00427    0.00236   -0.06583
 41 Cu    0.01540   -0.01999   -0.03221
 42 Cu    0.02601    0.02670   -0.05093
 43 Cu   -0.00210    0.00089   -0.00154
 44 Cu   -0.00173    0.00422   -0.00234
 45 Cu   -0.00443    0.00919    0.00008
 46 Cu   -0.00400    0.00333   -0.00286
 47 Cu   -0.00214    0.00909    0.00062
 48 H     0.01111   -0.02373    0.00126
 49 H     0.01525   -0.00019    0.06548
 50 H    -0.00060   -0.00488    0.01751
 51 H     0.00330   -0.00045    0.02018
 52 H    -0.03369   -0.05763   -0.00361
 53 H    -0.00476   -0.00156   -0.00043
 54 H     0.00902   -0.00498   -0.00204
 55 H     0.00068   -0.00734    0.01230
 56 H     0.00059   -0.00093    0.02656
 57 H     0.00005    0.00191   -0.00254
 58 H     0.00283    0.00322    0.00075
 59 H     0.00073    0.00229   -0.00018
 60 H     0.00075    0.00884   -0.00199
 61 H     0.00215    0.00122   -0.00128
 62 H     0.00215   -0.00003    0.00423
 63 H     0.00026    0.00317    0.01111
 64 H     0.00022    0.00515   -0.00197
 65 O    -0.04480    0.02548   -0.06821
 66 O    -0.00363   -0.00418    0.01649
 67 O    -0.00052   -0.00769   -0.00619
 68 O     0.00733    0.00257    0.00423
 69 O     0.00043   -0.00267   -0.00021
 70 O    -0.00165   -0.00238    0.00329
 71 O    -0.00179   -0.00087    0.00163
 72 O     0.00342    0.00171   -0.00099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182164    1.481920   14.194672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467374    3.698171   14.172264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743593    1.480487   14.200045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017474    3.704726   14.216398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332877    4.438104   16.274785    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052672    2.195774   16.288636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.771728    4.433816   16.361679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470654    2.212145   16.300500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747424    5.918739   14.206719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033239    8.151948   14.189677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315601    5.924064   14.192769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598747    8.155731   14.186686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606778    6.672383   16.272473    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325660    8.890247   16.285575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047932    6.673414   16.282733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315088    1.475083   14.184237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614989    3.705791   14.198200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181589    4.436849   16.294109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601934    2.201057   16.269605    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175384    5.925735   14.187461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461414    8.140812   14.192257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751858    8.888297   16.270494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467303    6.674283   16.297413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184533    8.890512   16.267512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291917    1.219096   20.051806    ( 0.0000,  0.0000,  0.0000)
  49 H      7.040995    2.069788   19.121067    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867150    2.073377   21.009401    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920252    4.252624   19.966384    ( 0.0000,  0.0000,  0.0000)
  52 H      2.437259    4.351328   17.352833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632490    3.567792   20.096475    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945751    4.678820   19.039919    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520003    1.278320   20.886691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242555    3.425403   20.311540    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434946    5.901769   20.806646    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720066    6.640846   20.962506    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803412    8.695559   20.049788    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013461    8.806846   19.040839    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595438    7.820582   20.453744    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972661    8.456822   18.980679    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685437    5.586837   20.440485    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601571    7.184619   20.574218    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472272    2.100267   20.008767    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897359    4.210978   19.760245    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097288    8.676743   19.936064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899682    2.134190   21.234024    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025908    6.777115   21.070269    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823433    8.710874   20.004064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103517    4.462238   19.990490    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151703    6.394297   20.831599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:04  -4.99   +inf  -266.272316    3             
iter:   2  00:59:09  -6.52  -4.09  -266.272230    2             
iter:   3  01:00:14  -6.10  -4.17  -266.272152    3             
iter:   4  01:01:19  -6.81  -4.29  -266.272148    2             
iter:   5  01:02:24  -6.88  -4.33  -266.272093    2             
iter:   6  01:03:28  -7.05  -4.52  -266.272093    2             
iter:   7  01:04:33  -6.94  -4.67  -266.272115    2             
iter:   8  01:05:38  -8.19  -4.80  -266.272109    2             

Converged after 8 iterations.

Dipole moment: (29.417797, 29.080271, -1.124968) |e|*Ang

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

Kinetic:       -607.690892
Potential:     +455.843549
External:        +0.000000
XC:            -125.045193
Entropy (-ST):   -0.539744
Local:          +10.890299
--------------------------
Free energy:   -266.541981
Extrapolated:  -266.272109

Fermi level: -3.24958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52937    0.23564
  0   295     -3.41552    0.21004
  0   296     -3.36967    0.19217
  0   297     -3.26717    0.13597

  1   294     -3.63328    0.24472
  1   295     -3.55109    0.23831
  1   296     -3.48099    0.22751
  1   297     -3.36831    0.19157



Forces in eV/Ang:
  0 Cu    0.01505    0.00086    0.04157
  1 Cu   -0.00374   -0.01328    0.03937
  2 Cu   -0.01108    0.00211    0.03890
  3 Cu    0.00042   -0.00362    0.04594
  4 Cu    0.05452   -0.02159   -0.07419
  5 Cu    0.01451   -0.01060   -0.01093
  6 Cu   -0.00167    0.04215    0.04377
  7 Cu   -0.01308   -0.00179   -0.01645
  8 Cu   -0.00236    0.00336    0.00251
  9 Cu   -0.00209    0.00034   -0.00098
 10 Cu   -0.00259    0.00336    0.00292
 11 Cu   -0.00287   -0.00031    0.00121
 12 Cu   -0.00729   -0.00150    0.00186
 13 Cu   -0.00078    0.00387    0.00256
 14 Cu   -0.00964    0.01006    0.00609
 15 Cu   -0.00493    0.00834    0.00605
 16 Cu    0.00508    0.00615    0.02870
 17 Cu    0.00123    0.01014    0.03308
 18 Cu   -0.00286    0.00077    0.05746
 19 Cu    0.00049    0.01450    0.04033
 20 Cu    0.00865   -0.00675   -0.02683
 21 Cu    0.00860   -0.02342   -0.01071
 22 Cu   -0.00841   -0.00959   -0.05459
 23 Cu   -0.00184    0.00058   -0.00127
 24 Cu   -0.00167    0.00156    0.00028
 25 Cu   -0.00205    0.00113    0.00021
 26 Cu   -0.00158    0.00214    0.00043
 27 Cu   -0.00315    0.00522    0.00208
 28 Cu   -0.00219    0.00200    0.00209
 29 Cu   -0.00499    0.00376    0.00290
 30 Cu   -0.00305   -0.00289    0.06555
 31 Cu    0.00377   -0.00742    0.04048
 32 Cu    0.02851    0.00755   -0.02944
 33 Cu   -0.01718   -0.02220   -0.08509
 34 Cu   -0.00167    0.00056    0.00026
 35 Cu   -0.00386   -0.00092   -0.00044
 36 Cu   -0.00799    0.01040   -0.00274
 37 Cu   -0.00704    0.00234    0.00246
 38 Cu   -0.00126    0.00076    0.05743
 39 Cu   -0.00079    0.00367    0.05226
 40 Cu    0.00401    0.00175   -0.06592
 41 Cu    0.01592   -0.02078   -0.03249
 42 Cu    0.02644    0.02713   -0.05155
 43 Cu   -0.00217    0.00209   -0.00251
 44 Cu   -0.00194    0.00316   -0.00240
 45 Cu   -0.00391    0.00702    0.00271
 46 Cu   -0.00405    0.00498    0.00087
 47 Cu   -0.00368    0.00703    0.00175
 48 H     0.00201   -0.00886   -0.00238
 49 H    -0.00595   -0.00222    0.02218
 50 H     0.00644   -0.00479    0.01521
 51 H     0.00284   -0.00038    0.01924
 52 H    -0.02930   -0.06739   -0.00460
 53 H    -0.00605   -0.00303   -0.00096
 54 H     0.00894   -0.00451   -0.00532
 55 H     0.00022   -0.00709    0.01168
 56 H     0.00032   -0.00130    0.02250
 57 H     0.00034    0.00011   -0.00312
 58 H     0.00194    0.00259    0.00076
 59 H     0.00194    0.00159   -0.00020
 60 H     0.00068    0.00879   -0.00106
 61 H     0.00151    0.00017   -0.00120
 62 H     0.00109   -0.00157   -0.00260
 63 H    -0.00033    0.00208    0.00946
 64 H     0.00115    0.00332   -0.00172
 65 O    -0.01219    0.01078   -0.01852
 66 O    -0.00401   -0.00169    0.01410
 67 O    -0.00003   -0.00089    0.00165
 68 O    -0.00031    0.00165    0.00746
 69 O     0.00150   -0.00038    0.00092
 70 O    -0.00354   -0.00119    0.00251
 71 O     0.00091    0.00077    0.00602
 72 O     0.00224    0.00424   -0.00092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182069    1.482382   14.195059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467045    3.698367   14.172131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743059    1.480925   14.200539    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017084    3.704820   14.216487    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332008    4.438479   16.274948    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052373    2.196181   16.288816    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.770648    4.435195   16.362252    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470041    2.213546   16.301650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747143    5.918806   14.206894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033001    8.152167   14.189684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315318    5.924318   14.192748    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598465    8.156008   14.186646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606430    6.672839   16.272633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325220    8.890496   16.285658    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047173    6.673783   16.283024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314763    1.475304   14.184253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614483    3.705879   14.198067    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180393    4.438253   16.293638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601051    2.201382   16.269656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175108    5.925896   14.187483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461165    8.141409   14.191798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751342    8.889384   16.270599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466731    6.675403   16.296772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184103    8.891602   16.267545    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291697    1.218578   20.051765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.039812    2.069515   19.122541    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867435    2.072871   21.011037    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920365    4.252615   19.968507    ( 0.0000,  0.0000,  0.0000)
  52 H      2.434938    4.338552   17.352252    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632089    3.567619   20.096287    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946529    4.678446   19.039713    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520197    1.277784   20.887831    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242519    3.425644   20.314610    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435000    5.901807   20.806364    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720242    6.641079   20.962461    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803450    8.695897   20.049789    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013457    8.807814   19.040844    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595568    7.820565   20.453664    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972897    8.456643   18.980583    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685398    5.587035   20.441651    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601741    7.184987   20.573959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471367    2.100767   20.007574    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897190    4.210540   19.762021    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097190    8.676666   19.935953    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899829    2.134019   21.234746    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026058    6.777083   21.070232    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823348    8.710834   20.004133    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103347    4.462118   19.990659    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151984    6.394764   20.831616    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:14  -4.67   +inf  -266.274359    3             
iter:   2  01:10:19  -5.89  -3.77  -266.273813    3             
iter:   3  01:11:24  -6.29  -3.93  -266.273559    2             
iter:   4  01:12:29  -5.70  -3.99  -266.273435    3             
iter:   5  01:13:34  -6.28  -4.20  -266.273369    2             
iter:   6  01:14:39  -6.54  -4.44  -266.273312    2             
iter:   7  01:15:44  -6.41  -4.54  -266.273333    2             
iter:   8  01:16:49  -7.57  -4.73  -266.273320    2             

Converged after 8 iterations.

Dipole moment: (29.450659, 28.976403, -1.122477) |e|*Ang

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

Kinetic:       -607.607561
Potential:     +455.774938
External:        +0.000000
XC:            -125.060054
Entropy (-ST):   -0.539776
Local:          +10.889246
--------------------------
Free energy:   -266.543208
Extrapolated:  -266.273320

Fermi level: -3.24856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52836    0.23564
  0   295     -3.41456    0.21006
  0   296     -3.36880    0.19224
  0   297     -3.26622    0.13601

  1   294     -3.63254    0.24474
  1   295     -3.54948    0.23825
  1   296     -3.48009    0.22753
  1   297     -3.36711    0.19149



Forces in eV/Ang:
  0 Cu    0.01529    0.00069    0.03905
  1 Cu   -0.00303   -0.01353    0.03717
  2 Cu   -0.01182    0.00191    0.03623
  3 Cu    0.00002   -0.00412    0.04406
  4 Cu    0.05501   -0.02174   -0.07486
  5 Cu    0.01387   -0.01002   -0.01208
  6 Cu   -0.00191    0.04224    0.04203
  7 Cu   -0.01325   -0.00112   -0.01708
  8 Cu   -0.00163    0.00294    0.00101
  9 Cu   -0.00249    0.00121   -0.00019
 10 Cu   -0.00247    0.00254    0.00159
 11 Cu   -0.00308    0.00066    0.00102
 12 Cu   -0.00618    0.00113   -0.00286
 13 Cu   -0.00589    0.00424   -0.00182
 14 Cu   -0.01282    0.00861    0.00313
 15 Cu   -0.00428    0.01268    0.00677
 16 Cu    0.00557    0.00646    0.02590
 17 Cu    0.00071    0.01039    0.02972
 18 Cu   -0.00240    0.00119    0.05453
 19 Cu    0.00147    0.01474    0.03665
 20 Cu    0.00892   -0.00638   -0.02848
 21 Cu    0.00867   -0.02381   -0.01078
 22 Cu   -0.00858   -0.00961   -0.05570
 23 Cu   -0.00220    0.00156   -0.00073
 24 Cu   -0.00284    0.00123    0.00025
 25 Cu   -0.00183    0.00101    0.00128
 26 Cu   -0.00078    0.00146   -0.00070
 27 Cu   -0.00480    0.00474   -0.00175
 28 Cu   -0.00411    0.00039   -0.00226
 29 Cu   -0.00307    0.00505   -0.00018
 30 Cu   -0.00256   -0.00344    0.06258
 31 Cu    0.00348   -0.00776    0.03853
 32 Cu    0.02855    0.00817   -0.03083
 33 Cu   -0.01835   -0.02243   -0.08657
 34 Cu   -0.00231    0.00061   -0.00146
 35 Cu   -0.00329    0.00048   -0.00097
 36 Cu   -0.00465    0.00854   -0.00447
 37 Cu   -0.00250    0.00414   -0.00308
 38 Cu   -0.00220    0.00116    0.05474
 39 Cu   -0.00122    0.00395    0.04870
 40 Cu    0.00351    0.00183   -0.06640
 41 Cu    0.01560   -0.02089   -0.03222
 42 Cu    0.02594    0.02796   -0.05239
 43 Cu   -0.00182    0.00237   -0.00257
 44 Cu   -0.00151    0.00281   -0.00091
 45 Cu   -0.00395    0.00668   -0.00091
 46 Cu   -0.00383    0.00827   -0.00501
 47 Cu   -0.00154    0.00637   -0.00220
 48 H    -0.01816    0.02363   -0.00818
 49 H    -0.04961   -0.00596   -0.06560
 50 H     0.00734   -0.00376    0.01360
 51 H    -0.00392   -0.00009    0.01970
 52 H    -0.02632   -0.08139   -0.00673
 53 H    -0.00541    0.00080   -0.00240
 54 H     0.01086   -0.00649    0.00131
 55 H     0.00230   -0.00095    0.01313
 56 H    -0.00133    0.00202    0.01539
 57 H     0.00047   -0.00219   -0.00387
 58 H     0.00055    0.00152    0.00069
 59 H    -0.00122    0.00091    0.00026
 60 H    -0.00070    0.00855    0.00640
 61 H    -0.00042   -0.00238    0.00023
 62 H     0.00045   -0.00170   -0.00430
 63 H    -0.00148   -0.00009    0.00726
 64 H     0.00211    0.00128   -0.00144
 65 O     0.05569   -0.02464    0.08074
 66 O     0.00399   -0.00218    0.01506
 67 O    -0.00090    0.00756    0.00401
 68 O    -0.00373   -0.00648    0.00713
 69 O     0.00320    0.00281    0.00175
 70 O     0.00174    0.00158   -0.00465
 71 O    -0.00157   -0.00025    0.00044
 72 O     0.00141    0.00778    0.00006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181924    1.482944   14.195480    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466636    3.698608   14.171994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742446    1.481450   14.201081    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016599    3.704940   14.216607    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330948    4.438899   16.275021    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051884    2.196734   16.288944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.769158    4.436862   16.362926    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469293    2.215362   16.303024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746792    5.918925   14.207050    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032672    8.152429   14.189698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314977    5.924608   14.192769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598158    8.156335   14.186582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605933    6.673454   16.272741    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324647    8.890764   16.285668    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046315    6.674321   16.283308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314362    1.475551   14.184225    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613871    3.705985   14.197902    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179058    4.439936   16.293025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600088    2.201850   16.269608    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174776    5.926136   14.187427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460868    8.142104   14.191306    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750700    8.890690   16.270671    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466037    6.676800   16.295966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183625    8.892906   16.267504    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290893    1.218826   20.051463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.037053    2.069054   19.121881    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867950    2.072255   21.013066    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920351    4.252610   19.971205    ( 0.0000,  0.0000,  0.0000)
  52 H      2.431951    4.322847   17.351459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631521    3.567473   20.096017    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947627    4.677878   19.039553    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520458    1.277225   20.889350    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242441    3.425952   20.318101    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435068    5.901774   20.805965    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720432    6.641354   20.962437    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803450    8.696262   20.049798    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013427    8.809040   19.041050    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595685    7.820476   20.453590    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973147    8.456415   18.980350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685309    5.587229   20.443024    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601976    7.185389   20.573653    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472265    2.100475   20.008984    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897148    4.210040   19.764215    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097064    8.676834   19.935974    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899843    2.133656   21.235633    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026306    6.777140   21.070251    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823319    8.710841   20.004048    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103131    4.461993   19.990835    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152301    6.395469   20.831633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:27  -4.53   +inf  -266.276678    2             
iter:   2  01:22:32  -5.48  -3.65  -266.276009    2             
iter:   3  01:23:37  -6.30  -3.70  -266.275418    2             
iter:   4  01:24:42  -5.12  -4.00  -266.275578    2             
iter:   5  01:25:47  -5.97  -4.17  -266.275148    2             
iter:   6  01:26:52  -6.32  -4.43  -266.275116    2             
iter:   7  01:27:57  -6.62  -4.47  -266.275105    2             
iter:   8  01:29:02  -7.64  -4.67  -266.275097    2             

Converged after 8 iterations.

Dipole moment: (29.496187, 28.851738, -1.122566) |e|*Ang

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

Kinetic:       -607.632759
Potential:     +455.780650
External:        +0.000000
XC:            -125.034246
Entropy (-ST):   -0.539828
Local:          +10.881172
--------------------------
Free energy:   -266.545011
Extrapolated:  -266.275097

Fermi level: -3.24839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52827    0.23565
  0   295     -3.41434    0.21004
  0   296     -3.36884    0.19233
  0   297     -3.26599    0.13597

  1   294     -3.63297    0.24477
  1   295     -3.54860    0.23817
  1   296     -3.47994    0.22754
  1   297     -3.36678    0.19141



Forces in eV/Ang:
  0 Cu    0.01529    0.00038    0.03963
  1 Cu   -0.00349   -0.01377    0.03699
  2 Cu   -0.01137    0.00165    0.03678
  3 Cu    0.00040   -0.00415    0.04345
  4 Cu    0.05424   -0.02171   -0.07364
  5 Cu    0.01398   -0.00906   -0.01213
  6 Cu   -0.00252    0.04333    0.04128
  7 Cu   -0.01462   -0.00219   -0.01567
  8 Cu   -0.00293    0.00202    0.00091
  9 Cu   -0.00179    0.00339    0.00029
 10 Cu   -0.00175    0.00191    0.00133
 11 Cu   -0.00357    0.00215    0.00183
 12 Cu   -0.00816    0.00208   -0.00041
 13 Cu   -0.00254    0.00636    0.00207
 14 Cu   -0.01136    0.00869    0.00450
 15 Cu   -0.00462    0.01590    0.00557
 16 Cu    0.00534    0.00701    0.02677
 17 Cu    0.00098    0.01034    0.03109
 18 Cu   -0.00278    0.00155    0.05535
 19 Cu    0.00094    0.01486    0.03844
 20 Cu    0.00823   -0.00693   -0.02771
 21 Cu    0.00796   -0.02215   -0.01015
 22 Cu   -0.00866   -0.00805   -0.05540
 23 Cu   -0.00253    0.00172    0.00136
 24 Cu   -0.00224    0.00111    0.00106
 25 Cu   -0.00191    0.00125    0.00170
 26 Cu   -0.00113    0.00146    0.00094
 27 Cu   -0.00252    0.00647   -0.00157
 28 Cu   -0.00262    0.00183    0.00030
 29 Cu   -0.00610    0.00451   -0.00189
 30 Cu   -0.00299   -0.00363    0.06328
 31 Cu    0.00357   -0.00781    0.03814
 32 Cu    0.02887    0.00742   -0.02958
 33 Cu   -0.01803   -0.02217   -0.08530
 34 Cu   -0.00170   -0.00000    0.00064
 35 Cu   -0.00345    0.00103   -0.00074
 36 Cu   -0.00448    0.00824   -0.00317
 37 Cu   -0.00618    0.00436    0.00544
 38 Cu   -0.00157    0.00160    0.05524
 39 Cu   -0.00093    0.00367    0.05030
 40 Cu    0.00274    0.00111   -0.06690
 41 Cu    0.01638   -0.02183   -0.03269
 42 Cu    0.02608    0.02917   -0.05314
 43 Cu   -0.00155    0.00355   -0.00082
 44 Cu   -0.00174    0.00179    0.00049
 45 Cu   -0.00490    0.00299   -0.00139
 46 Cu   -0.00356    0.01074   -0.00267
 47 Cu   -0.00208    0.00296   -0.00042
 48 H     0.00624   -0.01184   -0.00489
 49 H     0.01727   -0.00109    0.07081
 50 H    -0.00389   -0.00288    0.01476
 51 H     0.00001   -0.00008    0.01737
 52 H    -0.01853   -0.09555   -0.00854
 53 H    -0.00243    0.00443   -0.00173
 54 H     0.01176   -0.00635    0.00256
 55 H     0.00072   -0.00464    0.00961
 56 H    -0.00046    0.00121    0.00975
 57 H    -0.00147    0.00104   -0.00302
 58 H     0.00155    0.00149    0.00098
 59 H    -0.00286    0.00016    0.00031
 60 H     0.00068    0.00957    0.00016
 61 H    -0.00021   -0.00117    0.00007
 62 H     0.00188    0.00140    0.00853
 63 H    -0.00009    0.00178    0.00681
 64 H    -0.00062    0.00471   -0.00275
 65 O    -0.04254    0.00947   -0.06639
 66 O     0.00018    0.00089    0.01252
 67 O     0.00153   -0.00328   -0.01142
 68 O     0.01227   -0.00331    0.00478
 69 O     0.00407   -0.00171    0.00071
 70 O     0.00206    0.00184    0.00283
 71 O    -0.00510   -0.00266   -0.00212
 72 O     0.00182    0.00042    0.00105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181669    1.483579   14.195935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466160    3.698973   14.171867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741768    1.482044   14.201674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015979    3.705138   14.216795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329580    4.439393   16.275078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051301    2.197520   16.289147    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.767242    4.438850   16.363767    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468371    2.217769   16.304603    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746346    5.919108   14.207255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032259    8.152732   14.189752    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314564    5.924943   14.192853    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597809    8.156716   14.186554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605339    6.674307   16.272789    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323976    8.891097   16.285690    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045230    6.675025   16.283522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313899    1.475795   14.184220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613131    3.706129   14.197709    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177550    4.441926   16.292293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598894    2.202476   16.269762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174384    5.926508   14.187337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460505    8.142863   14.190834    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749875    8.892107   16.270692    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465210    6.678593   16.295062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183068    8.894317   16.267449    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290320    1.218633   20.050978    ( 0.0000,  0.0000,  0.0000)
  49 H      7.034924    2.068551   19.123867    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868323    2.071527   21.015667    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920337    4.252598   19.974579    ( 0.0000,  0.0000,  0.0000)
  52 H      2.428190    4.303708   17.350345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630860    3.567492   20.095685    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949177    4.677066   19.039487    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520749    1.276490   20.891248    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242345    3.426306   20.321991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435081    5.901780   20.805450    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720682    6.641688   20.962450    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803343    8.696634   20.049819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013424    8.810631   19.041265    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595795    7.820341   20.453520    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973468    8.456236   18.980434    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685219    5.587489   20.444663    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602189    7.185970   20.573244    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471576    2.100534   20.007922    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897114    4.209569   19.766907    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096993    8.676879   19.935568    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900320    2.133163   21.236728    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026709    6.777135   21.070297    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823367    8.710918   20.004071    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102722    4.461768   19.990935    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152690    6.396196   20.831691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:37  -4.35   +inf  -266.280258    3             
iter:   2  01:34:42  -5.51  -3.63  -266.278897    2             
iter:   3  01:35:46  -5.95  -3.73  -266.278252    2             
iter:   4  01:36:51  -5.14  -3.85  -266.277916    3             
iter:   5  01:37:56  -5.96  -4.08  -266.277618    2             
iter:   6  01:39:01  -6.32  -4.18  -266.277576    2             
iter:   7  01:40:06  -6.23  -4.34  -266.277612    2             
iter:   8  01:41:11  -7.34  -4.59  -266.277608    2             
iter:   9  01:42:16  -6.74  -4.58  -266.277554    2             
iter:  10  01:43:21  -7.53  -4.77  -266.277553    2             

Converged after 10 iterations.

Dipole moment: (29.532573, 28.711531, -1.122138) |e|*Ang

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

Kinetic:       -607.676053
Potential:     +455.831128
External:        +0.000000
XC:            -125.052913
Entropy (-ST):   -0.539811
Local:          +10.890191
--------------------------
Free energy:   -266.547458
Extrapolated:  -266.277553

Fermi level: -3.24766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52743    0.23564
  0   295     -3.41353    0.21001
  0   296     -3.36835    0.19244
  0   297     -3.26520    0.13593

  1   294     -3.63296    0.24481
  1   295     -3.54697    0.23807
  1   296     -3.47925    0.22755
  1   297     -3.36592    0.19135



Forces in eV/Ang:
  0 Cu    0.01524    0.00164    0.04114
  1 Cu   -0.00364   -0.01357    0.03894
  2 Cu   -0.01138    0.00294    0.03829
  3 Cu    0.00035   -0.00405    0.04558
  4 Cu    0.05440   -0.02211   -0.07232
  5 Cu    0.01349   -0.00686   -0.01168
  6 Cu   -0.00332    0.04312    0.04142
  7 Cu   -0.01541   -0.00020   -0.01383
  8 Cu   -0.00311    0.00281    0.00042
  9 Cu   -0.00217    0.00366    0.00044
 10 Cu   -0.00152    0.00261    0.00014
 11 Cu   -0.00346    0.00206    0.00138
 12 Cu   -0.00736    0.00333    0.00186
 13 Cu   -0.00554    0.00753    0.00492
 14 Cu   -0.01177    0.00350    0.00701
 15 Cu   -0.00573    0.02022    0.01341
 16 Cu    0.00546    0.00603    0.02817
 17 Cu    0.00067    0.01010    0.03188
 18 Cu   -0.00278    0.00052    0.05668
 19 Cu    0.00128    0.01467    0.03890
 20 Cu    0.00806   -0.00610   -0.02660
 21 Cu    0.00733   -0.02389   -0.00802
 22 Cu   -0.00880   -0.00941   -0.05441
 23 Cu   -0.00268    0.00180    0.00130
 24 Cu   -0.00277    0.00222    0.00090
 25 Cu   -0.00207    0.00049    0.00246
 26 Cu   -0.00105    0.00255    0.00055
 27 Cu   -0.00575    0.00672    0.00047
 28 Cu   -0.00367    0.00373    0.00232
 29 Cu   -0.00274    0.00594    0.00074
 30 Cu   -0.00291   -0.00285    0.06456
 31 Cu    0.00379   -0.00764    0.04035
 32 Cu    0.02905    0.00937   -0.02812
 33 Cu   -0.01877   -0.02274   -0.08459
 34 Cu   -0.00232    0.00165    0.00106
 35 Cu   -0.00412    0.00111   -0.00087
 36 Cu   -0.00840    0.00324   -0.00224
 37 Cu   -0.00330    0.00677    0.00451
 38 Cu   -0.00168    0.00057    0.05662
 39 Cu   -0.00096    0.00335    0.05089
 40 Cu    0.00260    0.00177   -0.06527
 41 Cu    0.01588   -0.02158   -0.03045
 42 Cu    0.02594    0.02867   -0.05230
 43 Cu   -0.00180    0.00327   -0.00099
 44 Cu   -0.00183    0.00277    0.00045
 45 Cu   -0.00397    0.00606    0.00267
 46 Cu   -0.00458    0.01569   -0.00457
 47 Cu   -0.00288    0.00604    0.00185
 48 H     0.00173   -0.00174   -0.00740
 49 H    -0.02094   -0.00362   -0.00903
 50 H     0.00958   -0.00381    0.00832
 51 H     0.00558    0.00023    0.01184
 52 H    -0.01021   -0.11082   -0.01105
 53 H    -0.00390    0.00012   -0.00092
 54 H     0.01039   -0.00289   -0.00899
 55 H     0.00194   -0.00280    0.00717
 56 H     0.00125   -0.00095    0.00272
 57 H    -0.00073   -0.00052   -0.00339
 58 H     0.00410    0.00157    0.00169
 59 H     0.00143   -0.00070   -0.00021
 60 H     0.00117    0.00914   -0.00201
 61 H     0.00072   -0.00029   -0.00050
 62 H    -0.00063   -0.00296   -0.01176
 63 H     0.00016    0.00139    0.00415
 64 H     0.00119    0.00099   -0.00188
 65 O     0.01007    0.00306    0.02631
 66 O    -0.00974    0.00142    0.00483
 67 O     0.00256    0.00278    0.01286
 68 O    -0.00689   -0.00158    0.00697
 69 O     0.00064    0.00022    0.00094
 70 O    -0.00470    0.00145    0.00560
 71 O    -0.00037   -0.00173    0.01087
 72 O    -0.00020    0.00435    0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181272    1.484328   14.196405    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465587    3.699483   14.171755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741017    1.482745   14.202282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015192    3.705417   14.217053    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327863    4.440010   16.275211    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050472    2.198612   16.289547    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.764799    4.440970   16.364918    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467194    2.221051   16.306762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745781    5.919363   14.207505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031721    8.153122   14.189849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314059    5.925288   14.193042    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597414    8.157201   14.186550    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604477    6.675443   16.272846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323143    8.891578   16.285811    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044020    6.675978   16.283770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313338    1.476096   14.184252    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612207    3.706314   14.197480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175644    4.444052   16.291453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597553    2.203377   16.270110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173907    5.927015   14.187190    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460062    8.143724   14.190388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748870    8.893780   16.270841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464178    6.681053   16.293966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182384    8.895973   16.267479    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289814    1.218353   20.050158    ( 0.0000,  0.0000,  0.0000)
  49 H      7.031801    2.067873   19.125502    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869137    2.070600   21.018761    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920570    4.252579   19.978634    ( 0.0000,  0.0000,  0.0000)
  52 H      2.423464    4.280498   17.348729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630005    3.567512   20.095321    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951269    4.676079   19.039014    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521146    1.275612   20.893583    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242307    3.426612   20.326203    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435064    5.901766   20.804763    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721121    6.642109   20.962543    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803299    8.696984   20.049830    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013483    8.812675   19.041406    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595936    7.820181   20.453432    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973761    8.455913   18.979999    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685140    5.587815   20.446557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602466    7.186615   20.572754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471317    2.100719   20.008023    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896661    4.209142   19.770000    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097034    8.677042   19.935718    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900526    2.132554   21.238304    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027155    6.777142   21.070385    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823210    8.711069   20.004348    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102286    4.461458   19.991529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153096    6.397146   20.831778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:51  -4.22   +inf  -266.282361    3             
iter:   2  01:46:55  -5.38  -3.55  -266.281836    2             
iter:   3  01:48:00  -6.18  -3.67  -266.281239    2             
iter:   4  01:49:05  -5.36  -3.83  -266.281162    3             
iter:   5  01:50:10  -6.15  -4.05  -266.280881    2             
iter:   6  01:51:15  -6.41  -4.24  -266.280853    2             
iter:   7  01:52:20  -6.58  -4.35  -266.280877    2             
iter:   8  01:53:25  -7.42  -4.56  -266.280856    2             

Converged after 8 iterations.

Dipole moment: (29.584745, 28.538666, -1.119957) |e|*Ang

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

Kinetic:       -607.583574
Potential:     +455.739236
External:        +0.000000
XC:            -125.049944
Entropy (-ST):   -0.539875
Local:          +10.883363
--------------------------
Free energy:   -266.550794
Extrapolated:  -266.280856

Fermi level: -3.24644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52603    0.23561
  0   295     -3.41233    0.21002
  0   296     -3.36746    0.19258
  0   297     -3.26399    0.13594

  1   294     -3.63263    0.24485
  1   295     -3.54448    0.23792
  1   296     -3.47807    0.22755
  1   297     -3.36441    0.19122



Forces in eV/Ang:
  0 Cu    0.01539    0.00088    0.04096
  1 Cu   -0.00342   -0.01380    0.03791
  2 Cu   -0.01140    0.00227    0.03778
  3 Cu    0.00058   -0.00456    0.04458
  4 Cu    0.05425   -0.02147   -0.07239
  5 Cu    0.01319   -0.00685   -0.01271
  6 Cu   -0.00433    0.04449    0.03933
  7 Cu   -0.01641   -0.00133   -0.01420
  8 Cu   -0.00056    0.00307    0.00113
  9 Cu   -0.00329    0.00357   -0.00278
 10 Cu   -0.00388    0.00209    0.00036
 11 Cu   -0.00355    0.00273   -0.00052
 12 Cu   -0.00490    0.00466   -0.00308
 13 Cu   -0.00594    0.00509   -0.00102
 14 Cu   -0.01235    0.00786    0.00391
 15 Cu   -0.00527    0.01760    0.00823
 16 Cu    0.00544    0.00683    0.02783
 17 Cu    0.00050    0.01021    0.03198
 18 Cu   -0.00259    0.00153    0.05614
 19 Cu    0.00137    0.01484    0.03894
 20 Cu    0.00759   -0.00691   -0.02655
 21 Cu    0.00671   -0.02210   -0.00746
 22 Cu   -0.00904   -0.00738   -0.05485
 23 Cu   -0.00264    0.00120    0.00012
 24 Cu   -0.00142    0.00222   -0.00327
 25 Cu   -0.00109    0.00118   -0.00135
 26 Cu   -0.00227    0.00234   -0.00358
 27 Cu   -0.00330    0.00303   -0.00427
 28 Cu   -0.00408    0.00747   -0.00303
 29 Cu   -0.00392    0.00372   -0.00437
 30 Cu   -0.00304   -0.00365    0.06391
 31 Cu    0.00336   -0.00785    0.03957
 32 Cu    0.02906    0.00846   -0.02921
 33 Cu   -0.01927   -0.02204   -0.08490
 34 Cu   -0.00205    0.00238    0.00100
 35 Cu   -0.00229    0.00227   -0.00161
 36 Cu   -0.00771    0.00813   -0.00584
 37 Cu   -0.00290    0.00529   -0.00106
 38 Cu   -0.00182    0.00168    0.05612
 39 Cu   -0.00085    0.00330    0.05079
 40 Cu    0.00200    0.00100   -0.06633
 41 Cu    0.01600   -0.02285   -0.03056
 42 Cu    0.02580    0.03109   -0.05418
 43 Cu   -0.00218    0.00117   -0.00139
 44 Cu   -0.00148    0.00526   -0.00349
 45 Cu   -0.00397    0.01082   -0.00313
 46 Cu   -0.00490    0.01155   -0.00758
 47 Cu   -0.00181    0.01078   -0.00258
 48 H     0.00028    0.00393   -0.00658
 49 H    -0.02502   -0.00280   -0.00972
 50 H    -0.00345   -0.00372    0.01034
 51 H    -0.01074    0.00117    0.01488
 52 H    -0.00189   -0.13629   -0.01464
 53 H    -0.00740   -0.00562    0.00053
 54 H     0.01579   -0.00785    0.01188
 55 H     0.00185   -0.00512    0.00508
 56 H     0.00053    0.00172   -0.00385
 57 H    -0.00056   -0.00088   -0.00409
 58 H     0.00285    0.00174    0.00174
 59 H    -0.00293   -0.00105    0.00036
 60 H    -0.00195    0.00907    0.01440
 61 H     0.00038   -0.00041    0.00120
 62 H     0.00317    0.00370    0.01481
 63 H     0.00103    0.00306    0.00368
 64 H     0.00057    0.00200   -0.00281
 65 O     0.01091   -0.00820    0.02285
 66 O     0.01058    0.00148   -0.00225
 67 O    -0.00338   -0.00370   -0.01861
 68 O     0.00917    0.00069    0.00120
 69 O     0.00163    0.00028   -0.00042
 70 O     0.00468    0.00373   -0.01260
 71 O    -0.00213    0.01208   -0.01647
 72 O    -0.00057    0.00061    0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180834    1.485201   14.196924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464854    3.700130   14.171506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740069    1.483531   14.202929    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014205    3.705805   14.217305    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325854    4.440803   16.275186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049358    2.199896   16.289860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.761746    4.443422   16.366261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465759    2.225154   16.309301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745087    5.919663   14.207733    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031110    8.153597   14.189800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313499    5.925666   14.193160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596913    8.157785   14.186376    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603424    6.676698   16.272673    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322111    8.892381   16.285786    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042615    6.677086   16.283811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312689    1.476480   14.184309    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611167    3.706593   14.197179    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173306    4.446555   16.290314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596070    2.204484   16.270403    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173312    5.927564   14.186946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459546    8.144793   14.189793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747663    8.895953   16.270862    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462906    6.684022   16.292525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181609    8.898103   16.267397    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289303    1.218240   20.048999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.027309    2.067027   19.126774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869835    2.069430   21.022630    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920301    4.252577   19.983754    ( 0.0000,  0.0000,  0.0000)
  52 H      2.417494    4.252497   17.346374    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628753    3.567258   20.095002    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954304    4.674608   19.039075    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521678    1.274445   20.896428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242299    3.426988   20.330678    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435022    5.901715   20.803829    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721721    6.642653   20.962731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803116    8.697306   20.049858    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013472    8.815269   19.042263    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596095    7.819972   20.453408    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974209    8.455735   18.980255    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685123    5.588299   20.448785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602797    7.187399   20.572133    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471554    2.100498   20.009236    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896725    4.208747   19.773397    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096912    8.677020   19.934969    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901234    2.131881   21.240323    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027713    6.777172   21.070455    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823277    8.711426   20.004047    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101725    4.461702   19.991382    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153531    6.398195   20.831879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:02  -4.11   +inf  -266.289097    3             
iter:   2  01:59:07  -4.95  -3.39  -266.287744    3             
iter:   3  02:00:12  -5.82  -3.46  -266.285949    2             
iter:   4  02:01:17  -5.47  -3.77  -266.285584    3             
iter:   5  02:02:22  -5.88  -3.92  -266.285326    2             
iter:   6  02:03:26  -6.46  -4.13  -266.285297    2             
iter:   7  02:04:31  -6.06  -4.24  -266.285381    2             
iter:   8  02:05:36  -7.30  -4.44  -266.285341    2             
iter:   9  02:06:41  -6.56  -4.50  -266.285282    2             
iter:  10  02:07:46  -7.99  -4.75  -266.285286    2             

Converged after 10 iterations.

Dipole moment: (29.644231, 28.300838, -1.120270) |e|*Ang

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

Kinetic:       -607.706737
Potential:     +455.845975
External:        +0.000000
XC:            -125.040689
Entropy (-ST):   -0.539903
Local:          +10.886116
--------------------------
Free energy:   -266.555237
Extrapolated:  -266.285286

Fermi level: -3.24620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52594    0.23563
  0   295     -3.41202    0.21000
  0   296     -3.36752    0.19271
  0   297     -3.26363    0.13587

  1   294     -3.63370    0.24492
  1   295     -3.54295    0.23777
  1   296     -3.47788    0.22756
  1   297     -3.36393    0.19111



Forces in eV/Ang:
  0 Cu    0.01548    0.00160    0.04180
  1 Cu   -0.00375   -0.01387    0.03907
  2 Cu   -0.01134    0.00297    0.03870
  3 Cu    0.00071   -0.00447    0.04539
  4 Cu    0.05419   -0.02162   -0.07080
  5 Cu    0.01273   -0.00495   -0.01291
  6 Cu   -0.00542    0.04486    0.03932
  7 Cu   -0.01750   -0.00030   -0.01192
  8 Cu   -0.00148    0.00327    0.00204
  9 Cu   -0.00260    0.00600    0.00034
 10 Cu   -0.00327    0.00291    0.00139
 11 Cu   -0.00361    0.00390    0.00049
 12 Cu   -0.00731    0.00962    0.00119
 13 Cu   -0.00814    0.00806    0.00483
 14 Cu   -0.01153    0.00294    0.00705
 15 Cu   -0.00650    0.02475    0.01859
 16 Cu    0.00550    0.00666    0.02880
 17 Cu    0.00015    0.01001    0.03237
 18 Cu   -0.00269    0.00104    0.05691
 19 Cu    0.00167    0.01485    0.03934
 20 Cu    0.00710   -0.00651   -0.02545
 21 Cu    0.00590   -0.02257   -0.00512
 22 Cu   -0.00944   -0.00757   -0.05406
 23 Cu   -0.00295    0.00260    0.00432
 24 Cu   -0.00188    0.00172    0.00045
 25 Cu   -0.00216    0.00233    0.00113
 26 Cu   -0.00247    0.00190    0.00018
 27 Cu   -0.00524    0.00663   -0.00206
 28 Cu   -0.00479    0.00502    0.00075
 29 Cu   -0.00382    0.00624   -0.00252
 30 Cu   -0.00316   -0.00340    0.06463
 31 Cu    0.00358   -0.00783    0.04082
 32 Cu    0.02901    0.00972   -0.02740
 33 Cu   -0.02017   -0.02226   -0.08397
 34 Cu   -0.00292    0.00367    0.00272
 35 Cu   -0.00458    0.00287   -0.00170
 36 Cu   -0.01209    0.00416   -0.00390
 37 Cu   -0.00266    0.00820    0.00573
 38 Cu   -0.00175    0.00123    0.05676
 39 Cu   -0.00078    0.00296    0.05132
 40 Cu    0.00150    0.00136   -0.06478
 41 Cu    0.01578   -0.02296   -0.02842
 42 Cu    0.02568    0.03170   -0.05399
 43 Cu   -0.00196    0.00348    0.00212
 44 Cu   -0.00180    0.00395   -0.00119
 45 Cu   -0.00426    0.00892    0.00056
 46 Cu   -0.00550    0.01885   -0.00970
 47 Cu   -0.00253    0.00875    0.00052
 48 H     0.01323   -0.01125   -0.00109
 49 H     0.01771    0.00377    0.07057
 50 H     0.00840   -0.00404    0.00370
 51 H     0.01497    0.00136    0.00196
 52 H     0.01330   -0.15603   -0.01903
 53 H     0.00596    0.01514   -0.00159
 54 H     0.00779    0.00388   -0.03425
 55 H     0.00586    0.00440    0.00434
 56 H     0.00397   -0.00045   -0.01153
 57 H    -0.00064    0.00064   -0.00344
 58 H    -0.00072    0.00152    0.00207
 59 H     0.00534   -0.00088   -0.00090
 60 H     0.00542    0.01201   -0.02440
 61 H     0.00129    0.00206   -0.00089
 62 H    -0.00247   -0.00632   -0.02683
 63 H    -0.00079   -0.00092   -0.00110
 64 H     0.00082   -0.00035   -0.00194
 65 O    -0.04176    0.00499   -0.07227
 66 O    -0.02606    0.00059   -0.00486
 67 O     0.00312    0.00375    0.03008
 68 O    -0.01222   -0.00514   -0.00632
 69 O     0.00616    0.00005    0.00102
 70 O    -0.01350   -0.00224    0.03433
 71 O    -0.00485   -0.02644    0.03969
 72 O     0.00046    0.00650    0.00330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180302    1.486205   14.197536    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463986    3.701024   14.171265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738937    1.484440   14.203682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012985    3.706355   14.217614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323387    4.442002   16.275199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047837    2.201502   16.290352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.758081    4.445963   16.367969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463991    2.230471   16.312753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744240    5.920073   14.208133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030394    8.154125   14.189785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312825    5.926123   14.193325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596292    8.158444   14.186210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602054    6.678247   16.272354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320835    8.893382   16.285794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.041005    6.678472   16.283730    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311910    1.476999   14.184466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609887    3.706994   14.196799    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170263    4.449257   16.288946    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594449    2.205929   16.270971    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172598    5.928262   14.186755    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458939    8.145997   14.189161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746222    8.898551   16.270947    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461349    6.687872   16.290625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180702    8.900612   16.267357    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289411    1.217536   20.047740    ( 0.0000,  0.0000,  0.0000)
  49 H      7.023381    2.066304   19.131700    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871026    2.067951   21.027156    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920784    4.252580   19.989568    ( 0.0000,  0.0000,  0.0000)
  52 H      2.410251    4.219465   17.342998    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627716    3.567736   20.094633    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958053    4.673142   19.037395    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522575    1.273423   20.899931    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242502    3.427330   20.335323    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434955    5.901706   20.802636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722328    6.643341   20.963043    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803198    8.697622   20.049837    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013770    8.818662   19.041969    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596322    7.819818   20.453352    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974544    8.455191   18.979167    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685091    5.588760   20.451221    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603215    7.188241   20.571417    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469690    2.100493   20.006926    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895532    4.208314   19.777226    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096940    8.677167   19.935675    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901448    2.130798   21.242657    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028635    6.777217   21.070576    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822683    8.711718   20.005470    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100886    4.460611   19.993258    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154083    6.399681   20.832165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:15  -3.86   +inf  -266.293866    3             
iter:   2  02:12:20  -5.27  -3.45  -266.292777    3             
iter:   3  02:13:25  -5.73  -3.56  -266.292250    3             
iter:   4  02:14:30  -5.02  -3.58  -266.291715    3             
iter:   5  02:15:35  -5.61  -3.81  -266.291032    3             
iter:   6  02:16:40  -5.81  -4.04  -266.291064    2             
iter:   7  02:17:45  -6.17  -4.13  -266.291058    2             
iter:   8  02:18:49  -6.86  -4.34  -266.290996    2             
iter:   9  02:19:54  -6.71  -4.47  -266.290962    2             
iter:  10  02:20:59  -7.21  -4.52  -266.290946    2             
iter:  11  02:22:04  -7.51  -4.68  -266.290951    2             

Converged after 11 iterations.

Dipole moment: (29.682258, 28.013844, -1.119134) |e|*Ang

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

Kinetic:       -607.635971
Potential:     +455.780876
External:        +0.000000
XC:            -125.052046
Entropy (-ST):   -0.539959
Local:          +10.886169
--------------------------
Free energy:   -266.560930
Extrapolated:  -266.290951

Fermi level: -3.24544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52513    0.23563
  0   295     -3.41109    0.20994
  0   296     -3.36731    0.19296
  0   297     -3.26271    0.13577

  1   294     -3.63455    0.24500
  1   295     -3.54049    0.23757
  1   296     -3.47714    0.22757
  1   297     -3.36281    0.19095



Forces in eV/Ang:
  0 Cu    0.01543    0.00208    0.04162
  1 Cu   -0.00393   -0.01393    0.03932
  2 Cu   -0.01130    0.00355    0.03855
  3 Cu    0.00068   -0.00448    0.04535
  4 Cu    0.05373   -0.02218   -0.06944
  5 Cu    0.01209   -0.00195   -0.01347
  6 Cu   -0.00683    0.04513    0.03861
  7 Cu   -0.01896    0.00135   -0.00983
  8 Cu   -0.00107    0.00313    0.00091
  9 Cu   -0.00168    0.00706   -0.00321
 10 Cu   -0.00383    0.00369    0.00036
 11 Cu   -0.00304    0.00364   -0.00079
 12 Cu   -0.01080    0.01235    0.00055
 13 Cu   -0.00325    0.00918    0.00078
 14 Cu   -0.00858    0.01086    0.00741
 15 Cu   -0.00649    0.02405    0.01671
 16 Cu    0.00566    0.00686    0.02848
 17 Cu   -0.00013    0.00965    0.03119
 18 Cu   -0.00284    0.00093    0.05650
 19 Cu    0.00202    0.01461    0.03825
 20 Cu    0.00650   -0.00619   -0.02604
 21 Cu    0.00482   -0.02305   -0.00380
 22 Cu   -0.00993   -0.00772   -0.05501
 23 Cu   -0.00333    0.00225    0.00812
 24 Cu   -0.00203    0.00327    0.00058
 25 Cu   -0.00348    0.00296    0.00011
 26 Cu   -0.00278    0.00386    0.00058
 27 Cu   -0.00343    0.00710   -0.00147
 28 Cu   -0.00478    0.00662   -0.00160
 29 Cu   -0.00825    0.00409   -0.00232
 30 Cu   -0.00312   -0.00335    0.06424
 31 Cu    0.00382   -0.00780    0.04106
 32 Cu    0.02922    0.01162   -0.02631
 33 Cu   -0.02079   -0.02310   -0.08359
 34 Cu   -0.00358    0.00556    0.00335
 35 Cu   -0.00697    0.00199   -0.00421
 36 Cu   -0.01362    0.01215   -0.00275
 37 Cu   -0.00998    0.00718   -0.00228
 38 Cu   -0.00172    0.00116    0.05615
 39 Cu   -0.00082    0.00238    0.05022
 40 Cu    0.00074    0.00201   -0.06523
 41 Cu    0.01573   -0.02314   -0.02789
 42 Cu    0.02574    0.03209   -0.05589
 43 Cu   -0.00090    0.00396    0.00487
 44 Cu   -0.00190    0.00607   -0.00262
 45 Cu   -0.00303    0.00805   -0.00057
 46 Cu   -0.00448    0.01577   -0.01016
 47 Cu   -0.00493    0.00830   -0.00177
 48 H    -0.01734    0.03168   -0.00678
 49 H    -0.08928   -0.00727   -0.14298
 50 H    -0.01460   -0.00131    0.00482
 51 H    -0.02927    0.00255    0.00790
 52 H     0.02927   -0.18074   -0.02524
 53 H    -0.01898   -0.02856    0.00421
 54 H     0.02409   -0.02072    0.07920
 55 H    -0.00569   -0.01770   -0.00742
 56 H    -0.00059    0.00642   -0.02364
 57 H     0.00042   -0.00155   -0.00328
 58 H     0.00553    0.00259    0.00296
 59 H    -0.01921   -0.00182    0.00310
 60 H    -0.01247    0.00045    0.06875
 61 H    -0.00153   -0.00263    0.00428
 62 H     0.00730    0.01162    0.04953
 63 H     0.00464    0.00837    0.00016
 64 H    -0.00397    0.00535   -0.00357
 65 O     0.11543   -0.03548    0.18090
 66 O     0.03198   -0.00722   -0.02063
 67 O    -0.00885   -0.00590   -0.06296
 68 O     0.02478    0.02501   -0.01113
 69 O    -0.00505   -0.00205   -0.00021
 70 O     0.03597    0.00747   -0.07863
 71 O     0.00236    0.05478   -0.09665
 72 O    -0.00117   -0.01339   -0.00041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180286    1.486227   14.197544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463969    3.701080   14.171231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738893    1.484471   14.203697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012940    3.706383   14.217616    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323254    4.442105   16.275199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047806    2.201572   16.290343    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757987    4.446055   16.368046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463926    2.230707   16.312919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744206    5.920090   14.208201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030371    8.154148   14.189794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312789    5.926142   14.193324    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596266    8.158477   14.186216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602006    6.678307   16.272326    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320786    8.893435   16.285777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040921    6.678505   16.283707    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311880    1.477041   14.184489    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609815    3.707009   14.196759    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170102    4.449374   16.288911    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594350    2.205981   16.270947    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172583    5.928295   14.186788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458919    8.146040   14.189142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746186    8.898627   16.270952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461302    6.688014   16.290530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180653    8.900680   16.267345    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289230    1.217838   20.047660    ( 0.0000,  0.0000,  0.0000)
  49 H      7.022416    2.066215   19.130342    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870904    2.067909   21.027335    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920501    4.252587   19.989812    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409986    4.218447   17.342726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627507    3.567451   20.094683    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958384    4.672884   19.038158    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522541    1.273229   20.899981    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242502    3.427390   20.335298    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434961    5.901693   20.802578    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722395    6.643386   20.963077    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803010    8.697616   20.049866    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013659    8.818725   19.042660    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596308    7.819779   20.453397    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974619    8.455290   18.979648    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685144    5.588848   20.451295    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603190    7.188314   20.571381    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470813    2.100135   20.008717    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895854    4.208223   19.777209    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096852    8.677105   19.935048    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901721    2.131001   21.242723    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028603    6.777201   21.070575    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823038    8.711806   20.004706    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100899    4.461139   19.992326    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154099    6.399582   20.832166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:28  -5.24   +inf  -266.292448    2             
iter:   2  02:25:33  -6.08  -3.92  -266.292167    2             
iter:   3  02:26:38  -6.65  -3.98  -266.291960    2             
iter:   4  02:27:43  -5.40  -4.22  -266.292119    2             
iter:   5  02:28:48  -6.12  -4.36  -266.291768    2             
iter:   6  02:29:53  -6.47  -4.67  -266.291745    2             
iter:   7  02:30:58  -7.27  -4.69  -266.291754    2             
iter:   8  02:32:03  -7.81  -4.90  -266.291753    2             

Converged after 8 iterations.

Dipole moment: (29.698328, 28.002981, -1.119012) |e|*Ang

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

Kinetic:       -607.735900
Potential:     +455.869749
External:        +0.000000
XC:            -125.042408
Entropy (-ST):   -0.539946
Local:          +10.886779
--------------------------
Free energy:   -266.561727
Extrapolated:  -266.291753

Fermi level: -3.24549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52516    0.23563
  0   295     -3.41120    0.20996
  0   296     -3.36729    0.19293
  0   297     -3.26280    0.13579

  1   294     -3.63461    0.24500
  1   295     -3.54047    0.23756
  1   296     -3.47719    0.22757
  1   297     -3.36283    0.19094



Forces in eV/Ang:
  0 Cu    0.01554    0.00264    0.04162
  1 Cu   -0.00385   -0.01386    0.03890
  2 Cu   -0.01121    0.00410    0.03825
  3 Cu    0.00091   -0.00456    0.04519
  4 Cu    0.05394   -0.02218   -0.07022
  5 Cu    0.01234   -0.00181   -0.01386
  6 Cu   -0.00713    0.04498    0.03803
  7 Cu   -0.01887    0.00158   -0.01051
  8 Cu   -0.00083    0.00309   -0.00033
  9 Cu   -0.00245    0.00736   -0.00330
 10 Cu   -0.00401    0.00324   -0.00051
 11 Cu   -0.00257    0.00386   -0.00251
 12 Cu   -0.01044    0.01566    0.00054
 13 Cu   -0.00499    0.00756    0.00205
 14 Cu   -0.00803    0.00560    0.00279
 15 Cu   -0.00742    0.03300    0.02487
 16 Cu    0.00548    0.00617    0.02837
 17 Cu   -0.00025    0.00961    0.03149
 18 Cu   -0.00261    0.00033    0.05630
 19 Cu    0.00193    0.01456    0.03851
 20 Cu    0.00620   -0.00599   -0.02596
 21 Cu    0.00491   -0.02331   -0.00390
 22 Cu   -0.01028   -0.00793   -0.05504
 23 Cu   -0.00339    0.00273    0.00805
 24 Cu   -0.00209    0.00358    0.00006
 25 Cu   -0.00283    0.00295   -0.00020
 26 Cu   -0.00320    0.00379   -0.00013
 27 Cu   -0.00320    0.00672   -0.00250
 28 Cu   -0.00547    0.00565   -0.00116
 29 Cu   -0.00872    0.00427   -0.00178
 30 Cu   -0.00331   -0.00266    0.06415
 31 Cu    0.00353   -0.00775    0.04068
 32 Cu    0.02875    0.01190   -0.02703
 33 Cu   -0.02090   -0.02303   -0.08440
 34 Cu   -0.00404    0.00539    0.00202
 35 Cu   -0.00748    0.00306   -0.00562
 36 Cu   -0.01280    0.00560   -0.00399
 37 Cu   -0.00874    0.00685    0.00213
 38 Cu   -0.00177    0.00054    0.05594
 39 Cu   -0.00059    0.00244    0.04999
 40 Cu    0.00064    0.00223   -0.06535
 41 Cu    0.01601   -0.02285   -0.02783
 42 Cu    0.02584    0.03179   -0.05583
 43 Cu   -0.00163    0.00362    0.00538
 44 Cu   -0.00178    0.00652   -0.00231
 45 Cu   -0.00424    0.00686   -0.00322
 46 Cu   -0.00508    0.02334   -0.01592
 47 Cu   -0.00336    0.00661   -0.00260
 48 H     0.00532   -0.00348   -0.00204
 49 H    -0.01132   -0.00030    0.00277
 50 H     0.00078   -0.00201    0.00021
 51 H    -0.00537    0.00150    0.00012
 52 H     0.02923   -0.18010   -0.02494
 53 H    -0.00220   -0.00151    0.00029
 54 H     0.01049   -0.00354    0.00275
 55 H     0.00142   -0.00178   -0.00260
 56 H     0.00219    0.00167   -0.02113
 57 H     0.00036   -0.00071   -0.00237
 58 H     0.00203    0.00196    0.00277
 59 H    -0.00086   -0.00078    0.00131
 60 H     0.00057    0.00662    0.00440
 61 H    -0.00010    0.00059    0.00120
 62 H     0.00083    0.00102    0.00362
 63 H     0.00145    0.00179   -0.00289
 64 H    -0.00050   -0.00033   -0.00095
 65 O    -0.00138   -0.00334    0.00895
 66 O     0.00033    0.00473   -0.00516
 67 O     0.00233   -0.00275   -0.00791
 68 O     0.00172    0.00058   -0.00253
 69 O    -0.00096    0.00108   -0.00126
 70 O     0.00161    0.00385   -0.00065
 71 O     0.00508    0.00366   -0.00609
 72 O    -0.00305   -0.00201    0.00127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180253    1.486279   14.197544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463918    3.701213   14.171152    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738790    1.484537   14.203719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012844    3.706450   14.217596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322956    4.442389   16.275200    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047710    2.201711   16.290342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757778    4.446195   16.368162    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463762    2.231376   16.313414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744125    5.920137   14.208358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030317    8.154208   14.189807    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312715    5.926186   14.193316    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596198    8.158553   14.186219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601897    6.678443   16.272250    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320665    8.893542   16.285744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040719    6.678584   16.283663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311802    1.477136   14.184526    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609642    3.707057   14.196648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169743    4.449554   16.288813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594139    2.206098   16.270952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172538    5.928366   14.186874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458876    8.146145   14.189101    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746087    8.898786   16.270926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461185    6.688447   16.290232    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180560    8.900813   16.267304    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289127    1.218046   20.047542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021273    2.066107   19.129223    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870834    2.067803   21.027679    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920179    4.252591   19.990260    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409404    4.216062   17.342104    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627260    3.567168   20.094743    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958955    4.672531   19.038863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522559    1.273005   20.900158    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242538    3.427465   20.335265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901676   20.802459    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722501    6.643479   20.963154    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802830    8.697614   20.049908    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013583    8.818953   19.043361    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596296    7.819734   20.453458    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974703    8.455373   18.980122    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685220    5.588961   20.451420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603179    7.188405   20.571336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471788    2.099754   20.010469    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896160    4.208180   19.777374    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096804    8.677006   19.934363    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902031    2.131134   21.242984    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028584    6.777207   21.070556    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823382    8.711956   20.004020    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100967    4.461652   19.991427    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154106    6.399509   20.832193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:00  -5.25   +inf  -266.292288    2             
iter:   2  02:37:05  -6.36  -4.01  -266.292082    2             
iter:   3  02:38:10  -6.67  -4.09  -266.292003    2             
iter:   4  02:39:14  -5.70  -4.16  -266.292009    2             
iter:   5  02:40:19  -6.56  -4.32  -266.291848    2             
iter:   6  02:41:24  -6.49  -4.64  -266.291826    2             
iter:   7  02:42:29  -6.89  -4.73  -266.291843    2             
iter:   8  02:43:34  -7.83  -4.88  -266.291835    2             

Converged after 8 iterations.

Dipole moment: (29.721456, 27.981278, -1.118836) |e|*Ang

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

Kinetic:       -607.664033
Potential:     +455.805738
External:        +0.000000
XC:            -125.050645
Entropy (-ST):   -0.539943
Local:          +10.887078
--------------------------
Free energy:   -266.561807
Extrapolated:  -266.291835

Fermi level: -3.24505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52475    0.23563
  0   295     -3.41077    0.20997
  0   296     -3.36686    0.19294
  0   297     -3.26239    0.13581

  1   294     -3.63429    0.24500
  1   295     -3.53991    0.23755
  1   296     -3.47677    0.22757
  1   297     -3.36239    0.19094



Forces in eV/Ang:
  0 Cu    0.01541    0.00096    0.04187
  1 Cu   -0.00387   -0.01418    0.03946
  2 Cu   -0.01131    0.00246    0.03879
  3 Cu    0.00059   -0.00466    0.04567
  4 Cu    0.05302   -0.02209   -0.06835
  5 Cu    0.01175   -0.00186   -0.01272
  6 Cu   -0.00671    0.04521    0.03922
  7 Cu   -0.01911    0.00102   -0.00937
  8 Cu   -0.00120    0.00341    0.00061
  9 Cu   -0.00275    0.00711   -0.00263
 10 Cu   -0.00463    0.00383    0.00057
 11 Cu   -0.00273    0.00308   -0.00174
 12 Cu   -0.01076    0.01399    0.00059
 13 Cu   -0.00276    0.00831    0.00153
 14 Cu   -0.00691    0.00807    0.00332
 15 Cu   -0.00754    0.03016    0.02012
 16 Cu    0.00576    0.00803    0.02887
 17 Cu   -0.00004    0.00983    0.03163
 18 Cu   -0.00294    0.00207    0.05678
 19 Cu    0.00200    0.01477    0.03865
 20 Cu    0.00662   -0.00628   -0.02693
 21 Cu    0.00462   -0.02247   -0.00409
 22 Cu   -0.00962   -0.00718   -0.05510
 23 Cu   -0.00452    0.00154    0.00843
 24 Cu   -0.00248    0.00467    0.00030
 25 Cu   -0.00223    0.00217   -0.00026
 26 Cu   -0.00174    0.00494    0.00049
 27 Cu   -0.00079    0.00693   -0.00099
 28 Cu   -0.00412    0.00653   -0.00077
 29 Cu   -0.01086    0.00351   -0.00036
 30 Cu   -0.00309   -0.00441    0.06446
 31 Cu    0.00387   -0.00799    0.04137
 32 Cu    0.02940    0.01141   -0.02565
 33 Cu   -0.02062   -0.02293   -0.08219
 34 Cu   -0.00298    0.00582    0.00292
 35 Cu   -0.00671    0.00190   -0.00481
 36 Cu   -0.01289    0.00793   -0.00525
 37 Cu   -0.01072    0.00641    0.00117
 38 Cu   -0.00170    0.00231    0.05647
 39 Cu   -0.00086    0.00253    0.05048
 40 Cu    0.00048    0.00198   -0.06588
 41 Cu    0.01563   -0.02328   -0.02864
 42 Cu    0.02538    0.03243   -0.05575
 43 Cu   -0.00100    0.00315    0.00584
 44 Cu   -0.00274    0.00719   -0.00206
 45 Cu   -0.00546    0.00629   -0.00309
 46 Cu   -0.00529    0.02134   -0.01302
 47 Cu   -0.00338    0.00619   -0.00319
 48 H     0.02585   -0.03234    0.00311
 49 H     0.05738    0.00608    0.13778
 50 H     0.01576   -0.00325   -0.00115
 51 H     0.01995    0.00115   -0.00628
 52 H     0.03131   -0.18273   -0.02464
 53 H     0.01338    0.02519   -0.00395
 54 H    -0.00056    0.01352   -0.07369
 55 H     0.00850    0.01349    0.00343
 56 H     0.00610   -0.00439   -0.01623
 57 H    -0.00033    0.00152   -0.00306
 58 H    -0.00186    0.00127    0.00211
 59 H     0.01669   -0.00036   -0.00235
 60 H     0.01201    0.01371   -0.05663
 61 H     0.00151    0.00265   -0.00306
 62 H    -0.00521   -0.01160   -0.04530
 63 H    -0.00187   -0.00453   -0.00574
 64 H     0.00337   -0.00544    0.00014
 65 O    -0.09080    0.02633   -0.13133
 66 O    -0.02903    0.01191   -0.00567
 67 O     0.01040    0.00173    0.04322
 68 O    -0.01987   -0.01566   -0.00670
 69 O     0.00464    0.00160   -0.00072
 70 O    -0.02930   -0.00341    0.06429
 71 O     0.00142   -0.04160    0.07512
 72 O    -0.00353    0.01023    0.00262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180249    1.486286   14.197545    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463911    3.701227   14.171145    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738777    1.484545   14.203723    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012834    3.706456   14.217594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322923    4.442419   16.275200    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047704    2.201726   16.290342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757758    4.446211   16.368171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463743    2.231450   16.313463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744114    5.920140   14.208376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030310    8.154217   14.189809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312709    5.926189   14.193314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596194    8.158564   14.186220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601891    6.678458   16.272245    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320654    8.893555   16.285742    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040691    6.678591   16.283662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311796    1.477147   14.184530    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609625    3.707061   14.196637    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169704    4.449573   16.288798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594113    2.206110   16.270955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172534    5.928373   14.186885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458869    8.146159   14.189098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746072    8.898801   16.270921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461171    6.688496   16.290202    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180551    8.900825   16.267298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289188    1.217964   20.047547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021392    2.066118   19.129573    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870878    2.067788   21.027709    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920230    4.252590   19.990286    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409344    4.215799   17.342038    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627287    3.567229   20.094736    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958977    4.672550   19.038678    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522585    1.273033   20.900197    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242555    3.427453   20.335276    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901680   20.802445    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722499    6.643487   20.963160    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802871    8.697616   20.049902    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013615    8.819001   19.043226    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596300    7.819738   20.453451    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974691    8.455341   18.980009    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685217    5.588952   20.451424    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603191    7.188396   20.571336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471562    2.099817   20.010150    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896090    4.208204   19.777407    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096829    8.677010   19.934467    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901990    2.131085   21.243011    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028600    6.777212   21.070554    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823311    8.711951   20.004180    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100968    4.461547   19.991616    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154104    6.399542   20.832201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:18  -5.31   +inf  -266.293145    2             
iter:   2  02:46:23  -5.70  -3.85  -266.292655    2             
iter:   3  02:47:28  -6.51  -3.93  -266.292198    2             
iter:   4  02:48:33  -6.00  -4.62  -266.292071    2             
iter:   5  02:49:38  -7.55  -5.00  -266.292061    2             

Converged after 5 iterations.

Dipole moment: (29.718733, 27.980168, -1.119024) |e|*Ang

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

Kinetic:       -607.696333
Potential:     +455.834500
External:        +0.000000
XC:            -125.046975
Entropy (-ST):   -0.539950
Local:          +10.886722
--------------------------
Free energy:   -266.562036
Extrapolated:  -266.292061

Fermi level: -3.24533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52512    0.23564
  0   295     -3.41106    0.20997
  0   296     -3.36711    0.19292
  0   297     -3.26264    0.13580

  1   294     -3.63460    0.24500
  1   295     -3.54021    0.23755
  1   296     -3.47704    0.22757
  1   297     -3.36266    0.19094



Forces in eV/Ang:
  0 Cu    0.01563    0.00162    0.04132
  1 Cu   -0.00387   -0.01403    0.03873
  2 Cu   -0.01131    0.00307    0.03813
  3 Cu    0.00084   -0.00453    0.04503
  4 Cu    0.05341   -0.02206   -0.06940
  5 Cu    0.01210   -0.00189   -0.01344
  6 Cu   -0.00705    0.04521    0.03849
  7 Cu   -0.01908    0.00113   -0.00990
  8 Cu   -0.00155    0.00338    0.00122
  9 Cu   -0.00270    0.00723   -0.00178
 10 Cu   -0.00400    0.00362    0.00078
 11 Cu   -0.00221    0.00342   -0.00096
 12 Cu   -0.01062    0.01445    0.00076
 13 Cu   -0.00437    0.00825    0.00154
 14 Cu   -0.00659    0.00565    0.00335
 15 Cu   -0.00746    0.03180    0.02393
 16 Cu    0.00555    0.00734    0.02823
 17 Cu   -0.00029    0.00971    0.03116
 18 Cu   -0.00271    0.00140    0.05613
 19 Cu    0.00201    0.01467    0.03821
 20 Cu    0.00631   -0.00619   -0.02676
 21 Cu    0.00468   -0.02268   -0.00408
 22 Cu   -0.00999   -0.00734   -0.05523
 23 Cu   -0.00367    0.00222    0.00812
 24 Cu   -0.00230    0.00433    0.00067
 25 Cu   -0.00266    0.00248    0.00028
 26 Cu   -0.00253    0.00465    0.00081
 27 Cu   -0.00248    0.00701    0.00100
 28 Cu   -0.00508    0.00618   -0.00047
 29 Cu   -0.00921    0.00436    0.00065
 30 Cu   -0.00330   -0.00381    0.06386
 31 Cu    0.00363   -0.00785    0.04060
 32 Cu    0.02900    0.01154   -0.02614
 33 Cu   -0.02071   -0.02288   -0.08328
 34 Cu   -0.00348    0.00561    0.00402
 35 Cu   -0.00757    0.00228   -0.00403
 36 Cu   -0.01407    0.00586   -0.00309
 37 Cu   -0.00954    0.00732   -0.00088
 38 Cu   -0.00172    0.00163    0.05582
 39 Cu   -0.00063    0.00243    0.04984
 40 Cu    0.00050    0.00206   -0.06570
 41 Cu    0.01590   -0.02311   -0.02837
 42 Cu    0.02565    0.03232   -0.05595
 43 Cu   -0.00161    0.00359    0.00533
 44 Cu   -0.00230    0.00683   -0.00238
 45 Cu   -0.00450    0.00747    0.00033
 46 Cu   -0.00547    0.02274   -0.01212
 47 Cu   -0.00365    0.00695   -0.00074
 48 H     0.01993   -0.02423    0.00098
 49 H     0.04417    0.00647    0.11202
 50 H     0.01348   -0.00326   -0.00166
 51 H     0.01640    0.00154   -0.00605
 52 H     0.03108   -0.18243   -0.02394
 53 H     0.01071    0.01935   -0.00250
 54 H     0.00056    0.00991   -0.05897
 55 H     0.00683    0.01104    0.00258
 56 H     0.00508   -0.00341   -0.01675
 57 H    -0.00028    0.00175   -0.00291
 58 H    -0.00159    0.00126    0.00181
 59 H     0.01332   -0.00058   -0.00139
 60 H     0.00857    0.01171   -0.04452
 61 H     0.00135    0.00178   -0.00221
 62 H    -0.00420   -0.01008   -0.03690
 63 H    -0.00167   -0.00372   -0.00566
 64 H     0.00283   -0.00466    0.00002
 65 O    -0.09602    0.02613   -0.13476
 66 O    -0.03131    0.01396   -0.00609
 67 O     0.00752    0.00388    0.04533
 68 O    -0.02185   -0.01603   -0.00536
 69 O     0.00501    0.00040   -0.00211
 70 O    -0.03175   -0.00425    0.06377
 71 O     0.00011   -0.04380    0.07725
 72 O    -0.00245    0.01091    0.00220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180239    1.486299   14.197549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463897    3.701256   14.171133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738753    1.484561   14.203732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012814    3.706468   14.217593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322857    4.442481   16.275201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047686    2.201757   16.290341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757720    4.446237   16.368190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463705    2.231605   16.313575    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744093    5.920147   14.208412    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030296    8.154235   14.189813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312696    5.926196   14.193313    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596184    8.158586   14.186223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601875    6.678488   16.272239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320630    8.893580   16.285739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040640    6.678608   16.283663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311782    1.477169   14.184543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609588    3.707069   14.196616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169623    4.449606   16.288774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594062    2.206135   16.270954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172524    5.928387   14.186906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458857    8.146185   14.189090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746045    8.898834   16.270920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461143    6.688600   16.290142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180533    8.900851   16.267291    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289295    1.217820   20.047550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021598    2.066140   19.130211    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870961    2.067757   21.027768    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920321    4.252588   19.990339    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409223    4.215269   17.341905    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627335    3.567336   20.094724    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959025    4.672581   19.038345    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522633    1.273084   20.900274    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242585    3.427433   20.335298    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901690   20.802417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722497    6.643503   20.963173    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802945    8.697620   20.049892    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013671    8.819093   19.042985    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596308    7.819742   20.453439    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974670    8.455280   18.979804    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685212    5.588935   20.451432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603213    7.188382   20.571337    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471090    2.099943   20.009493    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895944    4.208259   19.777470    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096872    8.677022   19.934683    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901900    2.130985   21.243069    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028633    6.777218   21.070547    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823159    8.711939   20.004502    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100966    4.461329   19.992005    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154103    6.399611   20.832215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:18  -5.64   +inf  -266.293242    2             
iter:   2  02:55:23  -5.63  -3.79  -266.292945    2             
iter:   3  02:56:28  -6.54  -3.88  -266.292441    2             
iter:   4  02:57:33  -6.38  -4.66  -266.292400    2             
iter:   5  02:58:38  -7.21  -4.78  -266.292416    2             
iter:   6  02:59:43  -7.45  -4.89  -266.292403    2             

Converged after 6 iterations.

Dipole moment: (29.717138, 27.975837, -1.118469) |e|*Ang

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

Kinetic:       -607.686254
Potential:     +455.824708
External:        +0.000000
XC:            -125.047691
Entropy (-ST):   -0.539944
Local:          +10.886806
--------------------------
Free energy:   -266.562375
Extrapolated:  -266.292403

Fermi level: -3.24516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52485    0.23563
  0   295     -3.41087    0.20996
  0   296     -3.36699    0.19294
  0   297     -3.26247    0.13579

  1   294     -3.63441    0.24500
  1   295     -3.53998    0.23754
  1   296     -3.47686    0.22757
  1   297     -3.36247    0.19093



Forces in eV/Ang:
  0 Cu    0.01552    0.00150    0.04111
  1 Cu   -0.00389   -0.01406    0.03847
  2 Cu   -0.01126    0.00296    0.03791
  3 Cu    0.00078   -0.00458    0.04463
  4 Cu    0.05329   -0.02204   -0.06987
  5 Cu    0.01204   -0.00197   -0.01397
  6 Cu   -0.00699    0.04527    0.03814
  7 Cu   -0.01913    0.00099   -0.01032
  8 Cu   -0.00109    0.00359    0.00004
  9 Cu   -0.00291    0.00700   -0.00364
 10 Cu   -0.00443    0.00368   -0.00025
 11 Cu   -0.00253    0.00349   -0.00254
 12 Cu   -0.01013    0.01521   -0.00179
 13 Cu   -0.00512    0.00756   -0.00179
 14 Cu   -0.00758    0.00715    0.00207
 15 Cu   -0.00724    0.03069    0.02158
 16 Cu    0.00561    0.00745    0.02804
 17 Cu   -0.00017    0.00971    0.03101
 18 Cu   -0.00282    0.00151    0.05595
 19 Cu    0.00196    0.01466    0.03814
 20 Cu    0.00634   -0.00633   -0.02713
 21 Cu    0.00462   -0.02236   -0.00449
 22 Cu   -0.00991   -0.00703   -0.05572
 23 Cu   -0.00371    0.00216    0.00665
 24 Cu   -0.00219    0.00430   -0.00095
 25 Cu   -0.00251    0.00284   -0.00124
 26 Cu   -0.00265    0.00449   -0.00090
 27 Cu   -0.00191    0.00684    0.00017
 28 Cu   -0.00525    0.00515   -0.00246
 29 Cu   -0.00954    0.00467   -0.00036
 30 Cu   -0.00324   -0.00388    0.06382
 31 Cu    0.00370   -0.00789    0.04032
 32 Cu    0.02908    0.01144   -0.02661
 33 Cu   -0.02070   -0.02286   -0.08382
 34 Cu   -0.00350    0.00536    0.00197
 35 Cu   -0.00701    0.00255   -0.00542
 36 Cu   -0.01346    0.00766   -0.00360
 37 Cu   -0.00899    0.00694   -0.00560
 38 Cu   -0.00168    0.00172    0.05560
 39 Cu   -0.00069    0.00243    0.04966
 40 Cu    0.00048    0.00191   -0.06624
 41 Cu    0.01588   -0.02328   -0.02889
 42 Cu    0.02560    0.03260   -0.05652
 43 Cu   -0.00171    0.00338    0.00404
 44 Cu   -0.00226    0.00709   -0.00379
 45 Cu   -0.00485    0.00738   -0.00025
 46 Cu   -0.00574    0.02207   -0.01196
 47 Cu   -0.00314    0.00660   -0.00175
 48 H     0.01114   -0.01105   -0.00013
 49 H     0.01471    0.00321    0.05434
 50 H     0.00661   -0.00271   -0.00002
 51 H     0.00686    0.00191   -0.00368
 52 H     0.03113   -0.18279   -0.02359
 53 H     0.00521    0.01010   -0.00121
 54 H     0.00572    0.00320   -0.02653
 55 H     0.00366    0.00430    0.00011
 56 H     0.00362   -0.00116   -0.01811
 57 H    -0.00010    0.00120   -0.00309
 58 H    -0.00060    0.00138    0.00180
 59 H     0.00582   -0.00087   -0.00084
 60 H     0.00341    0.00852   -0.01791
 61 H     0.00093    0.00097   -0.00143
 62 H    -0.00164   -0.00569   -0.01828
 63 H    -0.00054   -0.00131   -0.00467
 64 H     0.00093   -0.00212   -0.00089
 65 O    -0.04525    0.00735   -0.05810
 66 O    -0.01719    0.01022   -0.00614
 67 O     0.00303    0.00293    0.02068
 68 O    -0.00936   -0.00683   -0.00449
 69 O     0.00302   -0.00008   -0.00211
 70 O    -0.01363   -0.00054    0.02786
 71 O     0.00138   -0.02036    0.03363
 72 O    -0.00187    0.00444    0.00160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180225    1.486320   14.197552    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463874    3.701302   14.171109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738714    1.484586   14.203744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012783    3.706488   14.217586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322754    4.442582   16.275194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047653    2.201804   16.290329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757656    4.446280   16.368216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463646    2.231850   16.313750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744060    5.920159   14.208462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030276    8.154263   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312675    5.926208   14.193307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596166    8.158619   14.186223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601849    6.678535   16.272230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320590    8.893616   16.285727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040559    6.678636   16.283663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311759    1.477203   14.184558    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609529    3.707083   14.196579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169495    4.449660   16.288737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593986    2.206176   16.270934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172507    5.928409   14.186933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458837    8.146227   14.189072    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746001    8.898888   16.270922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461097    6.688764   16.290049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180506    8.900892   16.267281    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289426    1.217650   20.047547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021803    2.066166   19.130987    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871065    2.067710   21.027866    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920429    4.252586   19.990431    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409030    4.214426   17.341697    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627388    3.567465   20.094713    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959120    4.672600   19.037949    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522696    1.273137   20.900385    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242626    3.427410   20.335327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901704   20.802373    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722498    6.643529   20.963192    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803032    8.697623   20.049880    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013737    8.819225   19.042712    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596318    7.819745   20.453425    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974646    8.455200   18.979555    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685208    5.588917   20.451448    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603241    7.188369   20.571334    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470507    2.100078   20.008708    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895756    4.208337   19.777571    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096922    8.677042   19.934945    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901798    2.130857   21.243167    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028679    6.777225   21.070533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822977    8.711931   20.004890    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100966    4.461060   19.992475    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154105    6.399699   20.832235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:19  -5.57   +inf  -266.293399    3             
iter:   2  03:04:24  -5.69  -3.81  -266.293076    2             
iter:   3  03:05:29  -6.58  -3.88  -266.292682    2             
iter:   4  03:06:34  -6.01  -4.49  -266.292696    2             
iter:   5  03:07:39  -7.24  -4.62  -266.292642    2             
iter:   6  03:08:44  -7.02  -4.86  -266.292631    2             
iter:   7  03:09:48  -7.22  -4.90  -266.292641    2             
iter:   8  03:10:53  -8.56  -5.16  -266.292638    2             

Converged after 8 iterations.

Dipole moment: (29.714122, 27.970513, -1.119000) |e|*Ang

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

Kinetic:       -607.709013
Potential:     +455.844868
External:        +0.000000
XC:            -125.045507
Entropy (-ST):   -0.539948
Local:          +10.886989
--------------------------
Free energy:   -266.562612
Extrapolated:  -266.292638

Fermi level: -3.24536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52507    0.23563
  0   295     -3.41107    0.20996
  0   296     -3.36720    0.19294
  0   297     -3.26265    0.13577

  1   294     -3.63470    0.24501
  1   295     -3.54013    0.23754
  1   296     -3.47708    0.22757
  1   297     -3.36267    0.19093



Forces in eV/Ang:
  0 Cu    0.01531    0.00172    0.04169
  1 Cu   -0.00389   -0.01396    0.03909
  2 Cu   -0.01117    0.00317    0.03847
  3 Cu    0.00073   -0.00469    0.04547
  4 Cu    0.05351   -0.02189   -0.06983
  5 Cu    0.01195   -0.00235   -0.01387
  6 Cu   -0.00714    0.04517    0.03820
  7 Cu   -0.01904    0.00107   -0.00996
  8 Cu   -0.00096    0.00378    0.00118
  9 Cu   -0.00311    0.00687   -0.00226
 10 Cu   -0.00438    0.00381    0.00066
 11 Cu   -0.00225    0.00367   -0.00155
 12 Cu   -0.00944    0.01371   -0.00010
 13 Cu   -0.00544    0.00796    0.00069
 14 Cu   -0.00726    0.00586    0.00218
 15 Cu   -0.00766    0.03094    0.02416
 16 Cu    0.00567    0.00716    0.02839
 17 Cu   -0.00007    0.00972    0.03140
 18 Cu   -0.00282    0.00134    0.05644
 19 Cu    0.00192    0.01467    0.03833
 20 Cu    0.00642   -0.00615   -0.02602
 21 Cu    0.00441   -0.02250   -0.00349
 22 Cu   -0.00979   -0.00701   -0.05505
 23 Cu   -0.00332    0.00273    0.00637
 24 Cu   -0.00198    0.00354   -0.00044
 25 Cu   -0.00272    0.00332   -0.00037
 26 Cu   -0.00303    0.00393   -0.00063
 27 Cu   -0.00380    0.00637   -0.00043
 28 Cu   -0.00553    0.00629   -0.00166
 29 Cu   -0.00766    0.00471   -0.00059
 30 Cu   -0.00313   -0.00367    0.06420
 31 Cu    0.00376   -0.00787    0.04103
 32 Cu    0.02903    0.01140   -0.02639
 33 Cu   -0.02086   -0.02284   -0.08402
 34 Cu   -0.00373    0.00523    0.00281
 35 Cu   -0.00717    0.00284   -0.00410
 36 Cu   -0.01452    0.00616   -0.00329
 37 Cu   -0.00815    0.00774   -0.00298
 38 Cu   -0.00174    0.00154    0.05613
 39 Cu   -0.00075    0.00251    0.04998
 40 Cu    0.00073    0.00194   -0.06507
 41 Cu    0.01551   -0.02330   -0.02746
 42 Cu    0.02561    0.03294   -0.05565
 43 Cu   -0.00186    0.00361    0.00376
 44 Cu   -0.00213    0.00667   -0.00385
 45 Cu   -0.00382    0.00958   -0.00014
 46 Cu   -0.00559    0.02115   -0.01347
 47 Cu   -0.00394    0.00931   -0.00122
 48 H    -0.00098    0.00611   -0.00268
 49 H    -0.01958   -0.00046   -0.01317
 50 H    -0.00121   -0.00190    0.00107
 51 H    -0.00401    0.00181   -0.00073
 52 H     0.03088   -0.18440   -0.02329
 53 H    -0.00231   -0.00240    0.00042
 54 H     0.01123   -0.00528    0.01062
 55 H     0.00001   -0.00340   -0.00287
 56 H     0.00171    0.00175   -0.02011
 57 H    -0.00011    0.00041   -0.00277
 58 H     0.00050    0.00146    0.00194
 59 H    -0.00335   -0.00089    0.00071
 60 H    -0.00212    0.00526    0.01248
 61 H    -0.00002   -0.00015    0.00035
 62 H     0.00100    0.00003    0.00340
 63 H     0.00085    0.00132   -0.00337
 64 H    -0.00118    0.00068   -0.00156
 65 O     0.00788   -0.00958    0.02134
 66 O    -0.00168    0.00559   -0.00773
 67 O    -0.00092    0.00037   -0.00523
 68 O     0.00343    0.00256   -0.00426
 69 O     0.00100   -0.00007   -0.00196
 70 O     0.00431    0.00353   -0.00862
 71 O     0.00204    0.00304   -0.01139
 72 O    -0.00085   -0.00218    0.00135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180224    1.486322   14.197553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463872    3.701305   14.171107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738711    1.484588   14.203745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012781    3.706490   14.217585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322747    4.442589   16.275193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047650    2.201807   16.290328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757651    4.446283   16.368218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463641    2.231869   16.313765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744058    5.920161   14.208465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030274    8.154265   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312673    5.926210   14.193307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596164    8.158621   14.186222    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601846    6.678539   16.272229    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320587    8.893619   16.285725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040554    6.678638   16.283663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311757    1.477205   14.184559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609524    3.707084   14.196577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169484    4.449664   16.288734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593981    2.206179   16.270932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172506    5.928411   14.186935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458836    8.146230   14.189070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745998    8.898894   16.270923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461093    6.688776   16.290042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180503    8.900897   16.267280    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289425    1.217653   20.047545    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021785    2.066164   19.130982    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871066    2.067707   21.027875    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920427    4.252586   19.990441    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409014    4.214360   17.341681    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627386    3.567463   20.094713    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959133    4.672594   19.037954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522698    1.273134   20.900391    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242627    3.427411   20.335327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901704   20.802370    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722499    6.643531   20.963193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803030    8.697624   20.049881    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013737    8.819232   19.042721    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596319    7.819744   20.453425    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974647    8.455199   18.979556    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685209    5.588918   20.451451    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603241    7.188371   20.571333    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470511    2.100071   20.008722    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895755    4.208339   19.777578    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096921    8.677042   19.934942    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901802    2.130856   21.243175    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028680    6.777226   21.070532    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822980    8.711934   20.004886    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100967    4.461062   19.992469    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154106    6.399700   20.832237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:37  -5.76   +inf  -266.292925    2             
iter:   2  03:13:42  -6.71  -4.42  -266.292765    2             
iter:   3  03:14:47  -7.16  -4.56  -266.292701    2             
iter:   4  03:15:52  -6.69  -4.92  -266.292649    2             
iter:   5  03:16:57  -7.60  -5.42  -266.292644    2             

Converged after 5 iterations.

Dipole moment: (29.714442, 27.969886, -1.119118) |e|*Ang

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

Kinetic:       -607.701090
Potential:     +455.837601
External:        +0.000000
XC:            -125.046275
Entropy (-ST):   -0.539954
Local:          +10.887097
--------------------------
Free energy:   -266.562622
Extrapolated:  -266.292644

Fermi level: -3.24555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52530    0.23564
  0   295     -3.41125    0.20996
  0   296     -3.36738    0.19294
  0   297     -3.26283    0.13577

  1   294     -3.63489    0.24501
  1   295     -3.54034    0.23754
  1   296     -3.47726    0.22757
  1   297     -3.36285    0.19092



Forces in eV/Ang:
  0 Cu    0.01542    0.00163    0.04123
  1 Cu   -0.00389   -0.01402    0.03856
  2 Cu   -0.01122    0.00309    0.03801
  3 Cu    0.00076   -0.00463    0.04488
  4 Cu    0.05338   -0.02198   -0.06992
  5 Cu    0.01200   -0.00209   -0.01396
  6 Cu   -0.00710    0.04525    0.03791
  7 Cu   -0.01913    0.00106   -0.01021
  8 Cu   -0.00103    0.00364    0.00097
  9 Cu   -0.00304    0.00713   -0.00234
 10 Cu   -0.00449    0.00371    0.00056
 11 Cu   -0.00251    0.00374   -0.00175
 12 Cu   -0.01014    0.01368    0.00054
 13 Cu   -0.00442    0.00827    0.00199
 14 Cu   -0.00722    0.00625    0.00257
 15 Cu   -0.00793    0.03127    0.02366
 16 Cu    0.00564    0.00728    0.02802
 17 Cu   -0.00013    0.00972    0.03103
 18 Cu   -0.00283    0.00140    0.05597
 19 Cu    0.00195    0.01468    0.03805
 20 Cu    0.00637   -0.00621   -0.02673
 21 Cu    0.00451   -0.02247   -0.00411
 22 Cu   -0.00984   -0.00707   -0.05545
 23 Cu   -0.00365    0.00261    0.00713
 24 Cu   -0.00230    0.00381   -0.00003
 25 Cu   -0.00264    0.00319   -0.00025
 26 Cu   -0.00267    0.00408   -0.00008
 27 Cu   -0.00325    0.00712   -0.00106
 28 Cu   -0.00502    0.00640   -0.00089
 29 Cu   -0.00866    0.00461   -0.00093
 30 Cu   -0.00319   -0.00375    0.06374
 31 Cu    0.00373   -0.00788    0.04044
 32 Cu    0.02906    0.01145   -0.02664
 33 Cu   -0.02078   -0.02283   -0.08397
 34 Cu   -0.00363    0.00521    0.00267
 35 Cu   -0.00711    0.00282   -0.00454
 36 Cu   -0.01428    0.00618   -0.00393
 37 Cu   -0.00914    0.00741   -0.00034
 38 Cu   -0.00169    0.00161    0.05567
 39 Cu   -0.00073    0.00247    0.04969
 40 Cu    0.00057    0.00197   -0.06570
 41 Cu    0.01570   -0.02324   -0.02823
 42 Cu    0.02557    0.03274   -0.05615
 43 Cu   -0.00174    0.00374    0.00441
 44 Cu   -0.00224    0.00676   -0.00312
 45 Cu   -0.00433    0.00846   -0.00125
 46 Cu   -0.00548    0.02166   -0.01414
 47 Cu   -0.00410    0.00844   -0.00174
 48 H    -0.00106    0.00596   -0.00250
 49 H    -0.01874   -0.00086   -0.01281
 50 H    -0.00135   -0.00166    0.00087
 51 H    -0.00404    0.00154   -0.00072
 52 H     0.03157   -0.18380   -0.02326
 53 H    -0.00243   -0.00232    0.00024
 54 H     0.01093   -0.00506    0.01042
 55 H     0.00006   -0.00342   -0.00313
 56 H     0.00175    0.00177   -0.02014
 57 H    -0.00018    0.00025   -0.00246
 58 H     0.00045    0.00142    0.00209
 59 H    -0.00345   -0.00076    0.00085
 60 H    -0.00164    0.00523    0.01203
 61 H    -0.00016   -0.00002    0.00051
 62 H     0.00090    0.00031    0.00328
 63 H     0.00090    0.00128   -0.00324
 64 H    -0.00128    0.00067   -0.00142
 65 O     0.01350   -0.01049    0.02794
 66 O     0.00004    0.00454   -0.00763
 67 O     0.00004   -0.00102   -0.00753
 68 O     0.00488    0.00325   -0.00473
 69 O     0.00095    0.00043   -0.00134
 70 O     0.00606    0.00415   -0.01081
 71 O     0.00246    0.00495   -0.01497
 72 O    -0.00104   -0.00273    0.00178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180222    1.486325   14.197554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463868    3.701312   14.171104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738705    1.484592   14.203747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012776    3.706494   14.217585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322731    4.442604   16.275193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047644    2.201815   16.290328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757641    4.446289   16.368222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463631    2.231907   16.313794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744054    5.920163   14.208472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030271    8.154268   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312670    5.926212   14.193306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596160    8.158625   14.186222    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601839    6.678546   16.272226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320580    8.893625   16.285724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040544    6.678643   16.283662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311753    1.477210   14.184562    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609515    3.707087   14.196571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169463    4.449671   16.288729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593970    2.206186   16.270930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172503    5.928414   14.186938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458833    8.146236   14.189067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745993    8.898905   16.270923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461086    6.688801   16.290025    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180498    8.900906   16.267279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289422    1.217659   20.047540    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021751    2.066161   19.130972    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871067    2.067701   21.027893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920423    4.252586   19.990461    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408983    4.214228   17.341650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627380    3.567459   20.094715    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959158    4.672581   19.037965    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522701    1.273127   20.900403    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242630    3.427412   20.335329    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901705   20.802363    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722501    6.643535   20.963197    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803026    8.697624   20.049881    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013736    8.819246   19.042737    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596319    7.819742   20.453426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974648    8.455198   18.979560    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685211    5.588920   20.451456    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603241    7.188375   20.571331    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470523    2.100058   20.008754    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895755    4.208343   19.777592    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096920    8.677041   19.934933    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901811    2.130854   21.243192    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028684    6.777226   21.070530    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822986    8.711940   20.004875    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100968    4.461065   19.992455    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154108    6.399701   20.832239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:47  -7.92   +inf  -266.292683    2             
iter:   2  03:20:52  -8.69  -5.25  -266.292681    2             
iter:   3  03:21:57  -9.29  -5.35  -266.292679    2             

Converged after 3 iterations.

Dipole moment: (29.715311, 27.968504, -1.119024) |e|*Ang

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

Kinetic:       -607.711905
Potential:     +455.847440
External:        +0.000000
XC:            -125.045341
Entropy (-ST):   -0.539949
Local:          +10.887103
--------------------------
Free energy:   -266.562653
Extrapolated:  -266.292679

Fermi level: -3.24549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52523    0.23563
  0   295     -3.41119    0.20996
  0   296     -3.36733    0.19294
  0   297     -3.26278    0.13578

  1   294     -3.63482    0.24501
  1   295     -3.54027    0.23754
  1   296     -3.47720    0.22757
  1   297     -3.36280    0.19092



Forces in eV/Ang:
  0 Cu    0.01548    0.00152    0.04115
  1 Cu   -0.00389   -0.01403    0.03860
  2 Cu   -0.01125    0.00299    0.03798
  3 Cu    0.00077   -0.00461    0.04494
  4 Cu    0.05336   -0.02196   -0.06968
  5 Cu    0.01196   -0.00193   -0.01389
  6 Cu   -0.00707    0.04524    0.03827
  7 Cu   -0.01907    0.00119   -0.01006
  8 Cu   -0.00113    0.00391    0.00083
  9 Cu   -0.00302    0.00679   -0.00260
 10 Cu   -0.00439    0.00405    0.00050
 11 Cu   -0.00235    0.00336   -0.00188
 12 Cu   -0.00997    0.01406   -0.00038
 13 Cu   -0.00506    0.00809    0.00032
 14 Cu   -0.00726    0.00632    0.00231
 15 Cu   -0.00754    0.03105    0.02303
 16 Cu    0.00564    0.00743    0.02804
 17 Cu   -0.00019    0.00970    0.03095
 18 Cu   -0.00280    0.00151    0.05598
 19 Cu    0.00199    0.01467    0.03794
 20 Cu    0.00638   -0.00624   -0.02689
 21 Cu    0.00453   -0.02256   -0.00408
 22 Cu   -0.00987   -0.00716   -0.05549
 23 Cu   -0.00358    0.00220    0.00672
 24 Cu   -0.00214    0.00417   -0.00044
 25 Cu   -0.00259    0.00281   -0.00064
 26 Cu   -0.00270    0.00448   -0.00049
 27 Cu   -0.00276    0.00671   -0.00015
 28 Cu   -0.00523    0.00601   -0.00157
 29 Cu   -0.00879    0.00453   -0.00028
 30 Cu   -0.00321   -0.00390    0.06372
 31 Cu    0.00372   -0.00786    0.04053
 32 Cu    0.02902    0.01160   -0.02641
 33 Cu   -0.02081   -0.02284   -0.08373
 34 Cu   -0.00357    0.00555    0.00256
 35 Cu   -0.00718    0.00244   -0.00464
 36 Cu   -0.01393    0.00659   -0.00366
 37 Cu   -0.00880    0.00745   -0.00269
 38 Cu   -0.00173    0.00172    0.05571
 39 Cu   -0.00071    0.00245    0.04955
 40 Cu    0.00051    0.00194   -0.06582
 41 Cu    0.01574   -0.02329   -0.02840
 42 Cu    0.02557    0.03262   -0.05616
 43 Cu   -0.00178    0.00337    0.00410
 44 Cu   -0.00231    0.00704   -0.00356
 45 Cu   -0.00459    0.00858   -0.00058
 46 Cu   -0.00565    0.02155   -0.01276
 47 Cu   -0.00353    0.00812   -0.00149
 48 H    -0.00028    0.00459   -0.00246
 49 H    -0.01793   -0.00092   -0.01080
 50 H    -0.00104   -0.00181    0.00098
 51 H    -0.00397    0.00165   -0.00069
 52 H     0.03151   -0.18417   -0.02333
 53 H    -0.00194   -0.00152    0.00016
 54 H     0.01102   -0.00477    0.00926
 55 H     0.00017   -0.00325   -0.00291
 56 H     0.00173    0.00170   -0.01999
 57 H    -0.00009    0.00029   -0.00260
 58 H     0.00050    0.00146    0.00201
 59 H    -0.00285   -0.00080    0.00074
 60 H    -0.00151    0.00537    0.01106
 61 H    -0.00002    0.00011    0.00032
 62 H     0.00091    0.00013    0.00288
 63 H     0.00081    0.00126   -0.00332
 64 H    -0.00122    0.00061   -0.00147
 65 O     0.01058   -0.01092    0.02444
 66 O    -0.00060    0.00511   -0.00727
 67 O    -0.00015   -0.00041   -0.00655
 68 O     0.00441    0.00246   -0.00394
 69 O     0.00099    0.00036   -0.00179
 70 O     0.00567    0.00397   -0.00934
 71 O     0.00315    0.00444   -0.01325
 72 O    -0.00109   -0.00249    0.00139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180219    1.486331   14.197555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463862    3.701322   14.171099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738695    1.484598   14.203750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012769    3.706499   14.217583    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322708    4.442626   16.275192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047635    2.201826   16.290327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757625    4.446298   16.368227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463617    2.231964   16.313838    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744047    5.920167   14.208482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030267    8.154274   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312665    5.926216   14.193305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596155    8.158632   14.186221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601831    6.678557   16.272223    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320570    8.893635   16.285721    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040528    6.678650   16.283661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311747    1.477217   14.184565    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609501    3.707091   14.196564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169432    4.449683   16.288720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593954    2.206197   16.270926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172499    5.928420   14.186943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458829    8.146246   14.189061    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745984    8.898920   16.270924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461075    6.688838   16.290001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180491    8.900919   16.267277    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289419    1.217667   20.047533    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021700    2.066156   19.130958    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871069    2.067692   21.027920    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920416    4.252586   19.990492    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408937    4.214031   17.341602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627372    3.567455   20.094717    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959196    4.672561   19.037981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522705    1.273118   20.900421    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242634    3.427415   20.335331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901706   20.802354    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722504    6.643541   20.963201    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803020    8.697625   20.049882    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013735    8.819267   19.042762    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596319    7.819739   20.453428    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974651    8.455195   18.979564    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685213    5.588924   20.451463    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603241    7.188380   20.571328    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470541    2.100037   20.008802    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895756    4.208349   19.777613    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096920    8.677039   19.934919    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901825    2.130851   21.243217    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028689    6.777228   21.070527    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822997    8.711950   20.004858    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100971    4.461071   19.992434    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154111    6.399702   20.832243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:37  -7.08   +inf  -266.292742    2             
iter:   2  03:25:42  -7.15  -4.55  -266.292730    2             
iter:   3  03:26:47  -8.02  -4.65  -266.292721    2             

Converged after 3 iterations.

Dipole moment: (29.715698, 27.966982, -1.119193) |e|*Ang

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

Kinetic:       -607.679811
Potential:     +455.818577
External:        +0.000000
XC:            -125.048644
Entropy (-ST):   -0.539961
Local:          +10.887137
--------------------------
Free energy:   -266.562701
Extrapolated:  -266.292721

Fermi level: -3.24559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52538    0.23564
  0   295     -3.41131    0.20996
  0   296     -3.36742    0.19294
  0   297     -3.26286    0.13576

  1   294     -3.63496    0.24501
  1   295     -3.54038    0.23754
  1   296     -3.47730    0.22757
  1   297     -3.36288    0.19092



Forces in eV/Ang:
  0 Cu    0.01529    0.00186    0.04137
  1 Cu   -0.00391   -0.01400    0.03833
  2 Cu   -0.01114    0.00329    0.03804
  3 Cu    0.00074   -0.00469    0.04461
  4 Cu    0.05335   -0.02197   -0.07033
  5 Cu    0.01206   -0.00245   -0.01423
  6 Cu   -0.00718    0.04530    0.03735
  7 Cu   -0.01923    0.00072   -0.01042
  8 Cu   -0.00098    0.00338    0.00155
  9 Cu   -0.00307    0.00737   -0.00179
 10 Cu   -0.00445    0.00324    0.00093
 11 Cu   -0.00245    0.00414   -0.00121
 12 Cu   -0.00984    0.01298    0.00113
 13 Cu   -0.00396    0.00826    0.00311
 14 Cu   -0.00671    0.00565    0.00283
 15 Cu   -0.00808    0.03117    0.02427
 16 Cu    0.00565    0.00698    0.02794
 17 Cu    0.00003    0.00975    0.03123
 18 Cu   -0.00290    0.00118    0.05593
 19 Cu    0.00184    0.01469    0.03831
 20 Cu    0.00632   -0.00619   -0.02628
 21 Cu    0.00437   -0.02214   -0.00392
 22 Cu   -0.00975   -0.00674   -0.05532
 23 Cu   -0.00336    0.00300    0.00691
 24 Cu   -0.00219    0.00334    0.00016
 25 Cu   -0.00264    0.00365    0.00006
 26 Cu   -0.00293    0.00358    0.00006
 27 Cu   -0.00380    0.00708   -0.00123
 28 Cu   -0.00503    0.00678   -0.00055
 29 Cu   -0.00804    0.00470   -0.00134
 30 Cu   -0.00314   -0.00346    0.06379
 31 Cu    0.00377   -0.00792    0.04015
 32 Cu    0.02907    0.01110   -0.02697
 33 Cu   -0.02070   -0.02279   -0.08437
 34 Cu   -0.00364    0.00471    0.00331
 35 Cu   -0.00696    0.00320   -0.00374
 36 Cu   -0.01446    0.00534   -0.00345
 37 Cu   -0.00925    0.00751    0.00085
 38 Cu   -0.00164    0.00139    0.05554
 39 Cu   -0.00078    0.00250    0.04998
 40 Cu    0.00069    0.00196   -0.06541
 41 Cu    0.01562   -0.02325   -0.02779
 42 Cu    0.02560    0.03313   -0.05605
 43 Cu   -0.00191    0.00399    0.00423
 44 Cu   -0.00201    0.00639   -0.00338
 45 Cu   -0.00374    0.00894   -0.00098
 46 Cu   -0.00531    0.02147   -0.01467
 47 Cu   -0.00453    0.00917   -0.00151
 48 H    -0.00027    0.00479   -0.00227
 49 H    -0.01590   -0.00072   -0.00673
 50 H    -0.00045   -0.00178    0.00093
 51 H    -0.00336    0.00150   -0.00069
 52 H     0.03153   -0.18484   -0.02339
 53 H    -0.00214   -0.00180    0.00008
 54 H     0.01065   -0.00450    0.00695
 55 H     0.00047   -0.00274   -0.00270
 56 H     0.00184    0.00172   -0.01997
 57 H    -0.00022    0.00034   -0.00254
 58 H     0.00049    0.00143    0.00208
 59 H    -0.00270   -0.00068    0.00068
 60 H    -0.00099    0.00581    0.00899
 61 H    -0.00022   -0.00010    0.00046
 62 H     0.00070   -0.00002    0.00188
 63 H     0.00086    0.00109   -0.00324
 64 H    -0.00093    0.00030   -0.00131
 65 O     0.01024   -0.00893    0.02391
 66 O    -0.00010    0.00470   -0.00759
 67 O     0.00082   -0.00151   -0.00668
 68 O     0.00399    0.00229   -0.00415
 69 O     0.00100    0.00072   -0.00174
 70 O     0.00477    0.00426   -0.00890
 71 O     0.00270    0.00372   -0.01281
 72 O    -0.00096   -0.00231    0.00168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180215    1.486338   14.197558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463854    3.701336   14.171093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738683    1.484606   14.203755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012759    3.706506   14.217582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322677    4.442655   16.275192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047624    2.201841   16.290327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757605    4.446309   16.368234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463597    2.232041   16.313897    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744038    5.920172   14.208496    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030261    8.154281   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312658    5.926222   14.193303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596149    8.158641   14.186220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601818    6.678572   16.272218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320557    8.893647   16.285718    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040506    6.678660   16.283659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311739    1.477227   14.184570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609483    3.707097   14.196554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169390    4.449697   16.288710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593932    2.206211   16.270923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172492    5.928427   14.186949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458823    8.146258   14.189054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745972    8.898941   16.270924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461061    6.688888   16.289969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180481    8.900937   16.267275    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289415    1.217677   20.047524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021634    2.066150   19.130945    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871072    2.067680   21.027955    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920408    4.252585   19.990532    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408875    4.213766   17.341539    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627361    3.567449   20.094720    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959247    4.672536   19.037999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522711    1.273105   20.900445    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242640    3.427419   20.335333    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901707   20.802341    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722509    6.643550   20.963208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803013    8.697626   20.049884    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013734    8.819295   19.042792    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596319    7.819736   20.453429    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974654    8.455192   18.979569    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685217    5.588929   20.451474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603242    7.188386   20.571324    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470564    2.100010   20.008866    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895756    4.208356   19.777641    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096920    8.677036   19.934901    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901843    2.130847   21.243251    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028696    6.777230   21.070523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823010    8.711963   20.004837    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100975    4.461079   19.992406    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154115    6.399705   20.832248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:32  -6.30   +inf  -266.292891    2             
iter:   2  03:32:37  -7.18  -4.54  -266.292832    2             
iter:   3  03:33:42  -7.61  -4.70  -266.292806    2             

Converged after 3 iterations.

Dipole moment: (29.718010, 27.963792, -1.118671) |e|*Ang

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

Kinetic:       -607.759378
Potential:     +455.890314
External:        +0.000000
XC:            -125.040894
Entropy (-ST):   -0.539934
Local:          +10.887119
--------------------------
Free energy:   -266.562773
Extrapolated:  -266.292806

Fermi level: -3.24541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52507    0.23562
  0   295     -3.41108    0.20995
  0   296     -3.36727    0.19295
  0   297     -3.26275    0.13580

  1   294     -3.63469    0.24500
  1   295     -3.54014    0.23753
  1   296     -3.47714    0.22757
  1   297     -3.36272    0.19092



Forces in eV/Ang:
  0 Cu    0.01588    0.00088    0.04053
  1 Cu   -0.00382   -0.01407    0.03897
  2 Cu   -0.01148    0.00244    0.03764
  3 Cu    0.00084   -0.00446    0.04544
  4 Cu    0.05341   -0.02199   -0.06893
  5 Cu    0.01176   -0.00094   -0.01357
  6 Cu   -0.00691    0.04513    0.03927
  7 Cu   -0.01888    0.00216   -0.00978
  8 Cu   -0.00105    0.00437   -0.00049
  9 Cu   -0.00284    0.00614   -0.00392
 10 Cu   -0.00453    0.00506   -0.00055
 11 Cu   -0.00248    0.00242   -0.00323
 12 Cu   -0.01030    0.01486   -0.00197
 13 Cu   -0.00585    0.00813   -0.00248
 14 Cu   -0.00821    0.00761    0.00125
 15 Cu   -0.00716    0.03092    0.02119
 16 Cu    0.00559    0.00830    0.02799
 17 Cu   -0.00071    0.00963    0.03010
 18 Cu   -0.00257    0.00213    0.05585
 19 Cu    0.00233    0.01465    0.03686
 20 Cu    0.00652   -0.00624   -0.02839
 21 Cu    0.00483   -0.02347   -0.00472
 22 Cu   -0.01010   -0.00801   -0.05618
 23 Cu   -0.00433    0.00136    0.00696
 24 Cu   -0.00254    0.00506   -0.00090
 25 Cu   -0.00252    0.00185   -0.00143
 26 Cu   -0.00170    0.00544   -0.00097
 27 Cu   -0.00126    0.00688    0.00013
 28 Cu   -0.00487    0.00493   -0.00249
 29 Cu   -0.01002    0.00434    0.00046
 30 Cu   -0.00337   -0.00479    0.06335
 31 Cu    0.00357   -0.00777    0.04110
 32 Cu    0.02899    0.01262   -0.02581
 33 Cu   -0.02105   -0.02295   -0.08296
 34 Cu   -0.00347    0.00647    0.00064
 35 Cu   -0.00713    0.00160   -0.00644
 36 Cu   -0.01236    0.00803   -0.00434
 37 Cu   -0.00837    0.00700   -0.00581
 38 Cu   -0.00191    0.00232    0.05581
 39 Cu   -0.00053    0.00235    0.04847
 40 Cu    0.00018    0.00201   -0.06638
 41 Cu    0.01590   -0.02325   -0.02933
 42 Cu    0.02548    0.03169   -0.05655
 43 Cu   -0.00106    0.00292    0.00428
 44 Cu   -0.00287    0.00744   -0.00296
 45 Cu   -0.00590    0.00733   -0.00135
 46 Cu   -0.00580    0.02154   -0.01184
 47 Cu   -0.00246    0.00646   -0.00223
 48 H     0.00169    0.00150   -0.00203
 49 H    -0.01460   -0.00086   -0.00382
 50 H    -0.00017   -0.00200    0.00119
 51 H    -0.00356    0.00175   -0.00066
 52 H     0.03169   -0.18486   -0.02336
 53 H    -0.00089    0.00028   -0.00007
 54 H     0.01075   -0.00382    0.00536
 55 H     0.00056   -0.00252   -0.00243
 56 H     0.00186    0.00139   -0.01951
 57 H     0.00007    0.00022   -0.00281
 58 H     0.00052    0.00148    0.00198
 59 H    -0.00151   -0.00083    0.00046
 60 H    -0.00085    0.00578    0.00757
 61 H     0.00031    0.00044   -0.00011
 62 H     0.00087   -0.00038    0.00149
 63 H     0.00064    0.00108   -0.00337
 64 H    -0.00100    0.00037   -0.00144
 65 O     0.00582   -0.00987    0.01804
 66 O    -0.00102    0.00538   -0.00662
 67 O    -0.00000    0.00004   -0.00490
 68 O     0.00365    0.00160   -0.00393
 69 O     0.00078    0.00032   -0.00150
 70 O     0.00462    0.00363   -0.00561
 71 O     0.00376    0.00280   -0.00942
 72 O    -0.00149   -0.00208    0.00131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180210    1.486347   14.197559    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463844    3.701353   14.171084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738667    1.484617   14.203760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012747    3.706514   14.217578    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322638    4.442692   16.275189    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047609    2.201860   16.290323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757579    4.446324   16.368242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463573    2.232138   16.313969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744026    5.920178   14.208514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030253    8.154291   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312649    5.926228   14.193301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596141    8.158653   14.186219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601805    6.678590   16.272212    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320541    8.893662   16.285713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040478    6.678672   16.283657    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311730    1.477240   14.184574    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609460    3.707103   14.196539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169339    4.449717   16.288695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593904    2.206228   16.270915    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172485    5.928436   14.186958    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458816    8.146274   14.189046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745956    8.898967   16.270925    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461042    6.688951   16.289929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180469    8.900958   16.267271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289412    1.217687   20.047512    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021554    2.066142   19.130934    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871076    2.067665   21.028001    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920398    4.252585   19.990583    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408798    4.213433   17.341459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627348    3.567444   20.094723    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959311    4.672504   19.038019    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522718    1.273090   20.900476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242647    3.427423   20.335338    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434974    5.901709   20.802324    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722514    6.643561   20.963216    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803005    8.697627   20.049885    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013734    8.819331   19.042828    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596319    7.819732   20.453431    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974657    8.455187   18.979575    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685222    5.588934   20.451487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603243    7.188395   20.571320    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470589    2.099977   20.008940    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895757    4.208365   19.777678    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096920    8.677033   19.934879    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901865    2.130841   21.243293    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028704    6.777232   21.070518    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823026    8.711980   20.004814    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100981    4.461087   19.992374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154120    6.399708   20.832255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:24  -5.31   +inf  -266.294158    3             
iter:   2  03:38:29  -5.54  -3.76  -266.293525    2             
iter:   3  03:39:34  -6.35  -3.87  -266.292946    2             
iter:   4  03:40:39  -6.28  -4.61  -266.292866    2             
iter:   5  03:41:44  -6.97  -4.98  -266.292862    2             
iter:   6  03:42:49  -8.18  -5.32  -266.292863    2             

Converged after 6 iterations.

Dipole moment: (29.718526, 27.961327, -1.119125) |e|*Ang

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

Kinetic:       -607.715335
Potential:     +455.850770
External:        +0.000000
XC:            -125.045462
Entropy (-ST):   -0.539953
Local:          +10.887140
--------------------------
Free energy:   -266.562840
Extrapolated:  -266.292863

Fermi level: -3.24558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52536    0.23564
  0   295     -3.41127    0.20996
  0   296     -3.36741    0.19294
  0   297     -3.26287    0.13578

  1   294     -3.63494    0.24501
  1   295     -3.54033    0.23754
  1   296     -3.47731    0.22757
  1   297     -3.36288    0.19092



Forces in eV/Ang:
  0 Cu    0.01562    0.00135    0.04090
  1 Cu   -0.00388   -0.01412    0.03860
  2 Cu   -0.01131    0.00287    0.03781
  3 Cu    0.00080   -0.00466    0.04501
  4 Cu    0.05336   -0.02203   -0.06964
  5 Cu    0.01193   -0.00179   -0.01386
  6 Cu   -0.00710    0.04516    0.03812
  7 Cu   -0.01910    0.00130   -0.01005
  8 Cu   -0.00098    0.00366    0.00122
  9 Cu   -0.00296    0.00688   -0.00236
 10 Cu   -0.00456    0.00397    0.00076
 11 Cu   -0.00244    0.00337   -0.00170
 12 Cu   -0.01017    0.01357    0.00083
 13 Cu   -0.00440    0.00824    0.00168
 14 Cu   -0.00705    0.00719    0.00270
 15 Cu   -0.00775    0.03037    0.02316
 16 Cu    0.00561    0.00768    0.02790
 17 Cu   -0.00038    0.00977    0.03062
 18 Cu   -0.00273    0.00167    0.05582
 19 Cu    0.00211    0.01477    0.03752
 20 Cu    0.00639   -0.00616   -0.02721
 21 Cu    0.00454   -0.02265   -0.00425
 22 Cu   -0.00989   -0.00720   -0.05571
 23 Cu   -0.00390    0.00245    0.00736
 24 Cu   -0.00242    0.00399    0.00021
 25 Cu   -0.00266    0.00309   -0.00017
 26 Cu   -0.00228    0.00438    0.00023
 27 Cu   -0.00271    0.00718   -0.00002
 28 Cu   -0.00481    0.00608   -0.00057
 29 Cu   -0.00895    0.00457    0.00019
 30 Cu   -0.00328   -0.00417    0.06348
 31 Cu    0.00368   -0.00791    0.04058
 32 Cu    0.02903    0.01173   -0.02638
 33 Cu   -0.02085   -0.02291   -0.08373
 34 Cu   -0.00356    0.00534    0.00268
 35 Cu   -0.00709    0.00244   -0.00450
 36 Cu   -0.01392    0.00716   -0.00373
 37 Cu   -0.00922    0.00711   -0.00094
 38 Cu   -0.00177    0.00187    0.05563
 39 Cu   -0.00064    0.00249    0.04918
 40 Cu    0.00045    0.00200   -0.06569
 41 Cu    0.01576   -0.02323   -0.02834
 42 Cu    0.02555    0.03260   -0.05612
 43 Cu   -0.00138    0.00375    0.00468
 44 Cu   -0.00244    0.00681   -0.00276
 45 Cu   -0.00464    0.00831   -0.00078
 46 Cu   -0.00544    0.02110   -0.01282
 47 Cu   -0.00388    0.00824   -0.00129
 48 H     0.00159    0.00168   -0.00204
 49 H    -0.01134   -0.00042    0.00220
 50 H     0.00073   -0.00194    0.00079
 51 H    -0.00256    0.00155   -0.00090
 52 H     0.03195   -0.18517   -0.02324
 53 H    -0.00115   -0.00015   -0.00014
 54 H     0.00988   -0.00329    0.00184
 55 H     0.00096   -0.00165   -0.00224
 56 H     0.00201    0.00129   -0.01945
 57 H    -0.00014    0.00036   -0.00265
 58 H     0.00048    0.00141    0.00200
 59 H    -0.00115   -0.00070    0.00047
 60 H    -0.00017    0.00622    0.00442
 61 H     0.00004    0.00017    0.00010
 62 H     0.00053   -0.00061   -0.00007
 63 H     0.00070    0.00088   -0.00336
 64 H    -0.00057   -0.00016   -0.00121
 65 O     0.00237   -0.00593    0.01197
 66 O    -0.00167    0.00522   -0.00805
 67 O     0.00111   -0.00113   -0.00395
 68 O     0.00172    0.00114   -0.00505
 69 O     0.00100    0.00052   -0.00161
 70 O     0.00191    0.00315   -0.00277
 71 O     0.00273    0.00079   -0.00581
 72 O    -0.00137   -0.00123    0.00140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180204    1.486359   14.197562    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463833    3.701374   14.171073    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738648    1.484630   14.203766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012732    3.706524   14.217575    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322591    4.442737   16.275187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047591    2.201882   16.290320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757548    4.446344   16.368253    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463544    2.232254   16.314056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744011    5.920185   14.208536    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030243    8.154303   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312639    5.926235   14.193298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596132    8.158668   14.186218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601789    6.678613   16.272206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320521    8.893679   16.285708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040443    6.678686   16.283656    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311718    1.477256   14.184579    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609432    3.707110   14.196522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169277    4.449741   16.288678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593871    2.206248   16.270906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172477    5.928447   14.186969    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458807    8.146294   14.189037    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745936    8.898997   16.270925    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461020    6.689026   16.289882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180455    8.900984   16.267267    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289410    1.217696   20.047499    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021463    2.066133   19.130930    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871083    2.067647   21.028055    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920387    4.252584   19.990644    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408704    4.213030   17.341362    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627333    3.567438   20.094726    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959387    4.672468   19.038037    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522728    1.273072   20.900513    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242656    3.427428   20.335343    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434975    5.901711   20.802305    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722521    6.643573   20.963225    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802997    8.697628   20.049887    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013734    8.819375   19.042865    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596320    7.819728   20.453433    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974662    8.455180   18.979579    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685227    5.588941   20.451502    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603245    7.188404   20.571314    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470612    2.099940   20.009019    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895756    4.208377   19.777721    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096920    8.677029   19.934855    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901889    2.130832   21.243344    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028714    6.777235   21.070512    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823043    8.711999   20.004792    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100988    4.461094   19.992342    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154126    6.399713   20.832262    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:32  -6.14   +inf  -266.293082    2             
iter:   2  03:45:37  -6.82  -4.41  -266.293017    2             
iter:   3  03:46:42  -7.48  -4.50  -266.292973    2             

Converged after 3 iterations.

Dipole moment: (29.720321, 27.957931, -1.119051) |e|*Ang

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

Kinetic:       -607.663967
Potential:     +455.804825
External:        +0.000000
XC:            -125.051009
Entropy (-ST):   -0.539948
Local:          +10.887152
--------------------------
Free energy:   -266.562947
Extrapolated:  -266.292973

Fermi level: -3.24532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52501    0.23563
  0   295     -3.41106    0.20997
  0   296     -3.36720    0.19297
  0   297     -3.26257    0.13576

  1   294     -3.63477    0.24501
  1   295     -3.54000    0.23753
  1   296     -3.47698    0.22756
  1   297     -3.36259    0.19091



Forces in eV/Ang:
  0 Cu    0.01480    0.00255    0.04242
  1 Cu   -0.00393   -0.01367    0.03848
  2 Cu   -0.01089    0.00389    0.03881
  3 Cu    0.00061   -0.00456    0.04448
  4 Cu    0.05332   -0.02176   -0.07068
  5 Cu    0.01215   -0.00290   -0.01464
  6 Cu   -0.00735    0.04556    0.03701
  7 Cu   -0.01928    0.00035   -0.01041
  8 Cu   -0.00098    0.00419    0.00129
  9 Cu   -0.00338    0.00711   -0.00157
 10 Cu   -0.00424    0.00327    0.00093
 11 Cu   -0.00234    0.00454   -0.00156
 12 Cu   -0.00859    0.01241   -0.00102
 13 Cu   -0.00503    0.00810    0.00190
 14 Cu   -0.00715    0.00379    0.00171
 15 Cu   -0.00792    0.03155    0.02371
 16 Cu    0.00576    0.00601    0.02855
 17 Cu    0.00067    0.00952    0.03251
 18 Cu   -0.00317    0.00054    0.05654
 19 Cu    0.00145    0.01438    0.03990
 20 Cu    0.00621   -0.00633   -0.02493
 21 Cu    0.00408   -0.02171   -0.00296
 22 Cu   -0.00956   -0.00634   -0.05455
 23 Cu   -0.00230    0.00269    0.00462
 24 Cu   -0.00157    0.00313   -0.00128
 25 Cu   -0.00237    0.00363   -0.00084
 26 Cu   -0.00406    0.00300   -0.00161
 27 Cu   -0.00457    0.00622   -0.00257
 28 Cu   -0.00580    0.00701   -0.00228
 29 Cu   -0.00681    0.00501   -0.00338
 30 Cu   -0.00291   -0.00246    0.06466
 31 Cu    0.00391   -0.00774    0.04011
 32 Cu    0.02899    0.01071   -0.02719
 33 Cu   -0.02060   -0.02252   -0.08465
 34 Cu   -0.00376    0.00455    0.00270
 35 Cu   -0.00657    0.00372   -0.00349
 36 Cu   -0.01431    0.00362   -0.00397
 37 Cu   -0.00812    0.00859   -0.00041
 38 Cu   -0.00148    0.00075    0.05594
 39 Cu   -0.00102    0.00230    0.05148
 40 Cu    0.00089    0.00178   -0.06535
 41 Cu    0.01548   -0.02350   -0.02731
 42 Cu    0.02565    0.03363   -0.05599
 43 Cu   -0.00307    0.00326    0.00227
 44 Cu   -0.00140    0.00667   -0.00565
 45 Cu   -0.00324    0.01061   -0.00133
 46 Cu   -0.00559    0.02123   -0.01551
 47 Cu   -0.00414    0.01062   -0.00216
 48 H     0.00314   -0.00061   -0.00165
 49 H    -0.00962   -0.00047    0.00604
 50 H     0.00137   -0.00217    0.00115
 51 H    -0.00236    0.00153   -0.00076
 52 H     0.03165   -0.18699   -0.02361
 53 H    -0.00027    0.00121   -0.00047
 54 H     0.00998   -0.00304   -0.00058
 55 H     0.00120   -0.00134   -0.00188
 56 H     0.00204    0.00113   -0.01917
 57 H    -0.00001    0.00032   -0.00284
 58 H     0.00056    0.00146    0.00202
 59 H    -0.00008   -0.00055    0.00022
 60 H     0.00028    0.00686    0.00245
 61 H     0.00024    0.00043   -0.00018
 62 H     0.00047   -0.00075   -0.00072
 63 H     0.00056    0.00063   -0.00332
 64 H    -0.00043   -0.00020   -0.00117
 65 O    -0.00009   -0.00678    0.01013
 66 O    -0.00122    0.00530   -0.00666
 67 O     0.00102   -0.00040   -0.00318
 68 O     0.00206    0.00004   -0.00359
 69 O     0.00069    0.00082   -0.00155
 70 O     0.00231    0.00392   -0.00142
 71 O     0.00402   -0.00004   -0.00505
 72 O    -0.00147   -0.00131    0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180197    1.486372   14.197565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463819    3.701398   14.171061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738626    1.484645   14.203773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012715    3.706536   14.217571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322536    4.442788   16.275184    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047570    2.201909   16.290317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757512    4.446363   16.368265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463509    2.232391   16.314159    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743995    5.920193   14.208559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030232    8.154316   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312627    5.926244   14.193294    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596120    8.158683   14.186215    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601768    6.678639   16.272196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320498    8.893701   16.285701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040405    6.678704   16.283652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311704    1.477273   14.184585    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609400    3.707120   14.196503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169203    4.449767   16.288658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593832    2.206274   16.270898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172466    5.928460   14.186979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458797    8.146316   14.189023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745914    8.899035   16.270926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460995    6.689114   16.289824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180438    8.901016   16.267261    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289410    1.217703   20.047483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021362    2.066122   19.130939    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871093    2.067625   21.028119    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920375    4.252584   19.990716    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408593    4.212556   17.341249    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627317    3.567434   20.094730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959476    4.672426   19.038051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522741    1.273053   20.900558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242666    3.427433   20.335350    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434975    5.901714   20.802281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722529    6.643588   20.963237    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802990    8.697630   20.049889    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013736    8.819427   19.042903    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596321    7.819723   20.453435    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974666    8.455172   18.979581    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685233    5.588948   20.451520    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603247    7.188414   20.571308    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470632    2.099899   20.009102    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895756    4.208391   19.777773    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096922    8.677025   19.934829    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901916    2.130820   21.243405    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028726    6.777239   21.070505    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823060    8.712022   20.004771    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100997    4.461099   19.992309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154133    6.399719   20.832271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:37  -5.18   +inf  -266.294012    3             
iter:   2  03:51:42  -6.24  -4.19  -266.293420    2             
iter:   3  03:52:47  -6.55  -4.32  -266.293229    2             
iter:   4  03:53:52  -6.07  -4.60  -266.293065    2             
iter:   5  03:54:57  -7.21  -5.23  -266.293057    2             
iter:   6  03:56:02  -7.88  -5.44  -266.293056    2             

Converged after 6 iterations.

Dipole moment: (29.722041, 27.953447, -1.119126) |e|*Ang

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

Kinetic:       -607.684333
Potential:     +455.823196
External:        +0.000000
XC:            -125.049083
Entropy (-ST):   -0.539955
Local:          +10.887141
--------------------------
Free energy:   -266.563034
Extrapolated:  -266.293056

Fermi level: -3.24549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52527    0.23564
  0   295     -3.41121    0.20996
  0   296     -3.36734    0.19295
  0   297     -3.26278    0.13577

  1   294     -3.63495    0.24501
  1   295     -3.54019    0.23753
  1   296     -3.47719    0.22757
  1   297     -3.36277    0.19091



Forces in eV/Ang:
  0 Cu    0.01541    0.00172    0.04141
  1 Cu   -0.00379   -0.01394    0.03869
  2 Cu   -0.01125    0.00316    0.03814
  3 Cu    0.00074   -0.00461    0.04493
  4 Cu    0.05337   -0.02200   -0.06989
  5 Cu    0.01198   -0.00197   -0.01398
  6 Cu   -0.00726    0.04525    0.03752
  7 Cu   -0.01915    0.00113   -0.01015
  8 Cu   -0.00064    0.00396    0.00168
  9 Cu   -0.00319    0.00666   -0.00205
 10 Cu   -0.00486    0.00378    0.00121
 11 Cu   -0.00265    0.00362   -0.00176
 12 Cu   -0.00950    0.01318    0.00047
 13 Cu   -0.00461    0.00792    0.00188
 14 Cu   -0.00722    0.00725    0.00274
 15 Cu   -0.00785    0.02946    0.02253
 16 Cu    0.00565    0.00716    0.02804
 17 Cu   -0.00012    0.00965    0.03105
 18 Cu   -0.00275    0.00137    0.05607
 19 Cu    0.00198    0.01458    0.03811
 20 Cu    0.00633   -0.00616   -0.02654
 21 Cu    0.00431   -0.02241   -0.00390
 22 Cu   -0.00975   -0.00696   -0.05543
 23 Cu   -0.00344    0.00250    0.00654
 24 Cu   -0.00221    0.00381   -0.00005
 25 Cu   -0.00257    0.00346   -0.00028
 26 Cu   -0.00282    0.00402   -0.00016
 27 Cu   -0.00310    0.00698   -0.00037
 28 Cu   -0.00511    0.00624   -0.00079
 29 Cu   -0.00851    0.00487   -0.00054
 30 Cu   -0.00314   -0.00361    0.06381
 31 Cu    0.00364   -0.00785    0.04057
 32 Cu    0.02899    0.01150   -0.02668
 33 Cu   -0.02078   -0.02286   -0.08392
 34 Cu   -0.00361    0.00498    0.00258
 35 Cu   -0.00662    0.00272   -0.00407
 36 Cu   -0.01423    0.00721   -0.00415
 37 Cu   -0.00887    0.00728   -0.00039
 38 Cu   -0.00178    0.00158    0.05569
 39 Cu   -0.00076    0.00240    0.04985
 40 Cu    0.00055    0.00195   -0.06563
 41 Cu    0.01567   -0.02335   -0.02800
 42 Cu    0.02559    0.03293   -0.05610
 43 Cu   -0.00192    0.00350    0.00409
 44 Cu   -0.00210    0.00718   -0.00353
 45 Cu   -0.00450    0.00925   -0.00083
 46 Cu   -0.00555    0.02056   -0.01286
 47 Cu   -0.00378    0.00933   -0.00142
 48 H     0.00347   -0.00143   -0.00179
 49 H    -0.00649   -0.00008    0.01161
 50 H     0.00206   -0.00212    0.00065
 51 H    -0.00154    0.00149   -0.00112
 52 H     0.03239   -0.18628   -0.02321
 53 H    -0.00019    0.00141   -0.00046
 54 H     0.00903   -0.00219   -0.00374
 55 H     0.00148   -0.00049   -0.00176
 56 H     0.00223    0.00078   -0.01887
 57 H    -0.00011    0.00042   -0.00272
 58 H     0.00048    0.00138    0.00195
 59 H     0.00052   -0.00061    0.00025
 60 H     0.00075    0.00685   -0.00047
 61 H     0.00026    0.00043   -0.00024
 62 H     0.00028   -0.00115   -0.00217
 63 H     0.00055    0.00060   -0.00342
 64 H    -0.00012   -0.00064   -0.00104
 65 O    -0.00546   -0.00249   -0.00004
 66 O    -0.00308    0.00549   -0.00873
 67 O     0.00150   -0.00082   -0.00113
 68 O    -0.00053    0.00005   -0.00618
 69 O     0.00091    0.00036   -0.00134
 70 O    -0.00103    0.00227    0.00335
 71 O     0.00260   -0.00248    0.00115
 72 O    -0.00171   -0.00016    0.00125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180189    1.486390   14.197571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463801    3.701429   14.171047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738597    1.484664   14.203784    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012692    3.706552   14.217566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322467    4.442853   16.275181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047544    2.201943   16.290314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757465    4.446390   16.368280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463464    2.232564   16.314290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743975    5.920204   14.208588    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030218    8.154333   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312611    5.926256   14.193290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596105    8.158704   14.186212    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601742    6.678672   16.272185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320468    8.893729   16.285692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040355    6.678726   16.283647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311687    1.477295   14.184594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609359    3.707133   14.196479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169109    4.449800   16.288631    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593783    2.206306   16.270890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172452    5.928476   14.186993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458784    8.146345   14.189006    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745886    8.899084   16.270926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460962    6.689226   16.289752    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180416    8.901058   16.267255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289413    1.217706   20.047464    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021242    2.066109   19.130968    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871109    2.067597   21.028201    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920362    4.252582   19.990808    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408452    4.211950   17.341104    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627299    3.567431   20.094733    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959588    4.672375   19.038058    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522758    1.273032   20.900617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242680    3.427439   20.335361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434976    5.901718   20.802251    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722539    6.643608   20.963251    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802983    8.697633   20.049890    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013741    8.819496   19.042941    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596322    7.819716   20.453436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974672    8.455161   18.979580    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685241    5.588957   20.451544    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603251    7.188427   20.571301    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470643    2.099854   20.009186    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895752    4.208409   19.777838    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096926    8.677019   19.934801    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901946    2.130802   21.243481    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028741    6.777244   21.070496    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823076    8.712049   20.004755    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101009    4.461100   19.992281    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154140    6.399730   20.832282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:45  -6.41   +inf  -266.293266    2             
iter:   2  03:58:50  -6.98  -4.48  -266.293234    2             
iter:   3  03:59:55  -7.70  -4.58  -266.293204    2             

Converged after 3 iterations.

Dipole moment: (29.724586, 27.947508, -1.119064) |e|*Ang

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

Kinetic:       -607.729440
Potential:     +455.863955
External:        +0.000000
XC:            -125.044866
Entropy (-ST):   -0.539942
Local:          +10.887117
--------------------------
Free energy:   -266.563176
Extrapolated:  -266.293204

Fermi level: -3.24552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52523    0.23563
  0   295     -3.41119    0.20995
  0   296     -3.36738    0.19295
  0   297     -3.26281    0.13577

  1   294     -3.63488    0.24501
  1   295     -3.54017    0.23752
  1   296     -3.47727    0.22758
  1   297     -3.36282    0.19092



Forces in eV/Ang:
  0 Cu    0.01555    0.00115    0.04084
  1 Cu   -0.00424   -0.01428    0.03850
  2 Cu   -0.01111    0.00273    0.03780
  3 Cu    0.00086   -0.00474    0.04509
  4 Cu    0.05322   -0.02184   -0.06945
  5 Cu    0.01188   -0.00184   -0.01431
  6 Cu   -0.00702    0.04534    0.03895
  7 Cu   -0.01915    0.00121   -0.00983
  8 Cu   -0.00175    0.00400    0.00029
  9 Cu   -0.00281    0.00683   -0.00232
 10 Cu   -0.00356    0.00462    0.00011
 11 Cu   -0.00163    0.00318   -0.00179
 12 Cu   -0.00997    0.01287   -0.00038
 13 Cu   -0.00483    0.00910    0.00056
 14 Cu   -0.00680    0.00538    0.00135
 15 Cu   -0.00740    0.03206    0.02385
 16 Cu    0.00563    0.00808    0.02828
 17 Cu   -0.00037    0.00989    0.03103
 18 Cu   -0.00302    0.00178    0.05591
 19 Cu    0.00199    0.01500    0.03782
 20 Cu    0.00639   -0.00633   -0.02752
 21 Cu    0.00470   -0.02255   -0.00394
 22 Cu   -0.01001   -0.00710   -0.05561
 23 Cu   -0.00351    0.00209    0.00638
 24 Cu   -0.00212    0.00397   -0.00064
 25 Cu   -0.00260    0.00241   -0.00078
 26 Cu   -0.00219    0.00443   -0.00064
 27 Cu   -0.00313    0.00680   -0.00071
 28 Cu   -0.00472    0.00588   -0.00166
 29 Cu   -0.00812    0.00430   -0.00027
 30 Cu   -0.00340   -0.00458    0.06361
 31 Cu    0.00398   -0.00794    0.04062
 32 Cu    0.02902    0.01177   -0.02606
 33 Cu   -0.02094   -0.02271   -0.08369
 34 Cu   -0.00359    0.00582    0.00213
 35 Cu   -0.00769    0.00243   -0.00487
 36 Cu   -0.01271    0.00525   -0.00339
 37 Cu   -0.00885    0.00796   -0.00260
 38 Cu   -0.00150    0.00198    0.05592
 39 Cu   -0.00053    0.00256    0.04915
 40 Cu    0.00029    0.00186   -0.06570
 41 Cu    0.01586   -0.02330   -0.02855
 42 Cu    0.02544    0.03264   -0.05623
 43 Cu   -0.00154    0.00357    0.00361
 44 Cu   -0.00264    0.00611   -0.00354
 45 Cu   -0.00441    0.00838   -0.00112
 46 Cu   -0.00546    0.02112   -0.01366
 47 Cu   -0.00386    0.00799   -0.00175
 48 H     0.00451   -0.00297   -0.00126
 49 H    -0.00514   -0.00024    0.01593
 50 H     0.00285   -0.00244    0.00133
 51 H    -0.00110    0.00155   -0.00075
 52 H     0.03202   -0.18879   -0.02346
 53 H     0.00038    0.00226   -0.00062
 54 H     0.00949   -0.00199   -0.00613
 55 H     0.00178   -0.00035   -0.00114
 56 H     0.00218    0.00094   -0.01854
 57 H    -0.00006    0.00057   -0.00294
 58 H     0.00061    0.00146    0.00197
 59 H     0.00125   -0.00051   -0.00000
 60 H     0.00119    0.00754   -0.00222
 61 H     0.00028    0.00036   -0.00040
 62 H     0.00024   -0.00153   -0.00316
 63 H     0.00046    0.00040   -0.00331
 64 H     0.00012   -0.00082   -0.00100
 65 O    -0.00790   -0.00306    0.00082
 66 O    -0.00187    0.00572   -0.00655
 67 O     0.00196   -0.00076   -0.00111
 68 O     0.00025   -0.00183   -0.00298
 69 O     0.00073    0.00127   -0.00189
 70 O    -0.00059    0.00392    0.00356
 71 O     0.00468   -0.00321    0.00047
 72 O    -0.00163   -0.00041    0.00148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180177    1.486412   14.197576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463779    3.701467   14.171029    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738562    1.484688   14.203797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012665    3.706571   14.217560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322379    4.442935   16.275176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047511    2.201987   16.290310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757407    4.446423   16.368299    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463409    2.232784   16.314456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743949    5.920218   14.208626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030201    8.154354   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312592    5.926270   14.193284    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596086    8.158730   14.186208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601708    6.678714   16.272170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320431    8.893763   16.285682    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040294    6.678754   16.283642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311664    1.477324   14.184604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609307    3.707148   14.196449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168992    4.449842   16.288599    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593720    2.206347   16.270877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172434    5.928497   14.187010    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458768    8.146381   14.188985    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745851    8.899145   16.270927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460920    6.689367   16.289659    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180389    8.901109   16.267246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289421    1.217703   20.047441    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021102    2.066094   19.131029    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871131    2.067560   21.028305    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920348    4.252581   19.990924    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408273    4.211181   17.340920    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627277    3.567431   20.094738    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959728    4.672313   19.038054    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522781    1.273006   20.900693    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242698    3.427445   20.335376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434977    5.901722   20.802213    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722552    6.643632   20.963269    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802979    8.697637   20.049892    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013749    8.819585   19.042979    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596324    7.819709   20.453438    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974678    8.455145   18.979573    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685251    5.588967   20.451573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603258    7.188441   20.571292    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470639    2.099803   20.009272    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895747    4.208432   19.777922    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096932    8.677011   19.934770    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901981    2.130775   21.243579    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028760    6.777252   21.070485    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823092    8.712084   20.004747    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101025    4.461095   19.992257    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154150    6.399745   20.832296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:40  -5.49   +inf  -266.293738    2             
iter:   2  04:05:45  -6.63  -4.38  -266.293506    2             
iter:   3  04:06:50  -6.93  -4.53  -266.293431    2             
iter:   4  04:07:55  -6.50  -4.77  -266.293364    2             
iter:   5  04:08:59  -7.34  -5.18  -266.293358    2             
iter:   6  04:10:04  -8.10  -5.52  -266.293360    2             

Converged after 6 iterations.

Dipole moment: (29.727225, 27.940565, -1.119108) |e|*Ang

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

Kinetic:       -607.702692
Potential:     +455.840071
External:        +0.000000
XC:            -125.047868
Entropy (-ST):   -0.539952
Local:          +10.887106
--------------------------
Free energy:   -266.563336
Extrapolated:  -266.293360

Fermi level: -3.24553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52529    0.23564
  0   295     -3.41122    0.20996
  0   296     -3.36738    0.19295
  0   297     -3.26280    0.13577

  1   294     -3.63501    0.24501
  1   295     -3.54014    0.23752
  1   296     -3.47725    0.22757
  1   297     -3.36279    0.19091



Forces in eV/Ang:
  0 Cu    0.01547    0.00158    0.04117
  1 Cu   -0.00396   -0.01409    0.03850
  2 Cu   -0.01121    0.00308    0.03795
  3 Cu    0.00079   -0.00467    0.04490
  4 Cu    0.05322   -0.02204   -0.06970
  5 Cu    0.01195   -0.00180   -0.01410
  6 Cu   -0.00726    0.04520    0.03780
  7 Cu   -0.01924    0.00116   -0.00996
  8 Cu   -0.00070    0.00408    0.00165
  9 Cu   -0.00315    0.00637   -0.00238
 10 Cu   -0.00473    0.00412    0.00124
 11 Cu   -0.00240    0.00323   -0.00179
 12 Cu   -0.00950    0.01280    0.00057
 13 Cu   -0.00436    0.00797    0.00146
 14 Cu   -0.00707    0.00814    0.00257
 15 Cu   -0.00761    0.02860    0.02191
 16 Cu    0.00565    0.00747    0.02800
 17 Cu   -0.00022    0.00973    0.03102
 18 Cu   -0.00288    0.00147    0.05593
 19 Cu    0.00199    0.01473    0.03800
 20 Cu    0.00630   -0.00616   -0.02690
 21 Cu    0.00432   -0.02232   -0.00395
 22 Cu   -0.00978   -0.00686   -0.05563
 23 Cu   -0.00350    0.00235    0.00628
 24 Cu   -0.00218    0.00401   -0.00027
 25 Cu   -0.00258    0.00338   -0.00055
 26 Cu   -0.00262    0.00431   -0.00030
 27 Cu   -0.00285    0.00694   -0.00001
 28 Cu   -0.00490    0.00619   -0.00077
 29 Cu   -0.00858    0.00478    0.00015
 30 Cu   -0.00324   -0.00392    0.06369
 31 Cu    0.00376   -0.00789    0.04045
 32 Cu    0.02900    0.01162   -0.02645
 33 Cu   -0.02077   -0.02289   -0.08384
 34 Cu   -0.00365    0.00508    0.00243
 35 Cu   -0.00675    0.00244   -0.00421
 36 Cu   -0.01385    0.00818   -0.00425
 37 Cu   -0.00925    0.00705   -0.00105
 38 Cu   -0.00166    0.00169    0.05569
 39 Cu   -0.00068    0.00242    0.04957
 40 Cu    0.00042    0.00190   -0.06568
 41 Cu    0.01578   -0.02338   -0.02815
 42 Cu    0.02555    0.03296   -0.05620
 43 Cu   -0.00173    0.00345    0.00389
 44 Cu   -0.00225    0.00725   -0.00357
 45 Cu   -0.00459    0.00936   -0.00105
 46 Cu   -0.00551    0.01978   -0.01205
 47 Cu   -0.00377    0.00937   -0.00145
 48 H     0.00479   -0.00380   -0.00154
 49 H    -0.00287    0.00006    0.01949
 50 H     0.00322   -0.00237    0.00082
 51 H    -0.00042    0.00148   -0.00112
 52 H     0.03291   -0.18834   -0.02312
 53 H     0.00045    0.00247   -0.00067
 54 H     0.00860   -0.00140   -0.00839
 55 H     0.00194    0.00032   -0.00116
 56 H     0.00242    0.00039   -0.01813
 57 H    -0.00013    0.00061   -0.00285
 58 H     0.00049    0.00137    0.00188
 59 H     0.00185   -0.00053    0.00004
 60 H     0.00149    0.00749   -0.00429
 61 H     0.00041    0.00054   -0.00057
 62 H     0.00008   -0.00174   -0.00412
 63 H     0.00045    0.00041   -0.00338
 64 H     0.00033   -0.00108   -0.00091
 65 O    -0.01189    0.00073   -0.00880
 66 O    -0.00389    0.00585   -0.00916
 67 O     0.00204   -0.00085    0.00102
 68 O    -0.00221   -0.00102   -0.00666
 69 O     0.00086    0.00040   -0.00138
 70 O    -0.00343    0.00176    0.00783
 71 O     0.00279   -0.00506    0.00635
 72 O    -0.00192    0.00074    0.00103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180163    1.486440   14.197584    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463750    3.701515   14.171006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738517    1.484720   14.203814    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012631    3.706595   14.217553    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322270    4.443035   16.275171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047470    2.202041   16.290305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757335    4.446468   16.368323    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463339    2.233056   16.314662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743917    5.920234   14.208672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030179    8.154381   14.189815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312567    5.926288   14.193276    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596063    8.158762   14.186204    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601667    6.678766   16.272153    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320384    8.893806   16.285669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040216    6.678789   16.283637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311636    1.477359   14.184616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609241    3.707167   14.196411    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168845    4.449897   16.288557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593641    2.206397   16.270862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172413    5.928522   14.187031    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458747    8.146426   14.188958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745806    8.899222   16.270927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460868    6.689541   16.289547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180354    8.901175   16.267236    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289436    1.217691   20.047413    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020941    2.066075   19.131134    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871164    2.067514   21.028435    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920335    4.252578   19.991070    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408049    4.210218   17.340691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627252    3.567435   20.094742    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959901    4.672238   19.038031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522812    1.272978   20.900791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242722    3.427452   20.335398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434978    5.901729   20.802164    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722569    6.643662   20.963292    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802978    8.697641   20.049893    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013762    8.819698   19.043010    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596327    7.819700   20.453439    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974685    8.455123   18.979557    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685262    5.588979   20.451611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603268    7.188458   20.571282    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470612    2.099752   20.009344    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895736    4.208463   19.778025    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096942    8.677001   19.934740    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902018    2.130737   21.243698    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028784    6.777261   21.070471    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823101    8.712125   20.004754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101045    4.461078   19.992247    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154161    6.399767   20.832313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:47  -6.51   +inf  -266.293601    2             
iter:   2  04:12:52  -7.64  -4.77  -266.293587    2             
iter:   3  04:13:57  -8.14  -4.86  -266.293579    2             

Converged after 3 iterations.

Dipole moment: (29.730601, 27.931771, -1.119090) |e|*Ang

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

Kinetic:       -607.673886
Potential:     +455.814404
External:        +0.000000
XC:            -125.051152
Entropy (-ST):   -0.539951
Local:          +10.887031
--------------------------
Free energy:   -266.563555
Extrapolated:  -266.293579

Fermi level: -3.24550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52526    0.23564
  0   295     -3.41123    0.20997
  0   296     -3.36740    0.19297
  0   297     -3.26279    0.13578

  1   294     -3.63507    0.24502
  1   295     -3.54006    0.23751
  1   296     -3.47717    0.22756
  1   297     -3.36275    0.19090



Forces in eV/Ang:
  0 Cu    0.01530    0.00172    0.04152
  1 Cu   -0.00369   -0.01379    0.03862
  2 Cu   -0.01123    0.00313    0.03816
  3 Cu    0.00071   -0.00459    0.04466
  4 Cu    0.05355   -0.02171   -0.07020
  5 Cu    0.01187   -0.00224   -0.01459
  6 Cu   -0.00743    0.04559    0.03700
  7 Cu   -0.01909    0.00115   -0.01042
  8 Cu   -0.00113    0.00426    0.00120
  9 Cu   -0.00314    0.00695   -0.00076
 10 Cu   -0.00419    0.00382    0.00067
 11 Cu   -0.00235    0.00423   -0.00178
 12 Cu   -0.00837    0.01176   -0.00079
 13 Cu   -0.00546    0.00877    0.00239
 14 Cu   -0.00723    0.00360    0.00114
 15 Cu   -0.00802    0.03189    0.02414
 16 Cu    0.00568    0.00699    0.02812
 17 Cu    0.00000    0.00961    0.03099
 18 Cu   -0.00267    0.00133    0.05603
 19 Cu    0.00194    0.01448    0.03809
 20 Cu    0.00638   -0.00625   -0.02631
 21 Cu    0.00425   -0.02249   -0.00353
 22 Cu   -0.00978   -0.00695   -0.05522
 23 Cu   -0.00281    0.00238    0.00533
 24 Cu   -0.00210    0.00308   -0.00046
 25 Cu   -0.00228    0.00325   -0.00022
 26 Cu   -0.00281    0.00313   -0.00074
 27 Cu   -0.00399    0.00675   -0.00206
 28 Cu   -0.00514    0.00597   -0.00172
 29 Cu   -0.00708    0.00512   -0.00263
 30 Cu   -0.00307   -0.00352    0.06368
 31 Cu    0.00359   -0.00776    0.04049
 32 Cu    0.02886    0.01147   -0.02705
 33 Cu   -0.02103   -0.02257   -0.08424
 34 Cu   -0.00344    0.00486    0.00178
 35 Cu   -0.00633    0.00330   -0.00374
 36 Cu   -0.01243    0.00284   -0.00352
 37 Cu   -0.00720    0.00870    0.00041
 38 Cu   -0.00189    0.00156    0.05552
 39 Cu   -0.00084    0.00241    0.04997
 40 Cu    0.00064    0.00196   -0.06549
 41 Cu    0.01544   -0.02350   -0.02772
 42 Cu    0.02558    0.03325   -0.05611
 43 Cu   -0.00229    0.00348    0.00295
 44 Cu   -0.00189    0.00607   -0.00446
 45 Cu   -0.00401    0.00965   -0.00111
 46 Cu   -0.00539    0.02105   -0.01536
 47 Cu   -0.00370    0.00992   -0.00189
 48 H     0.00512   -0.00448   -0.00141
 49 H    -0.00315   -0.00014    0.02113
 50 H     0.00381   -0.00279    0.00165
 51 H    -0.00009    0.00142   -0.00048
 52 H     0.03256   -0.19228   -0.02386
 53 H     0.00073    0.00271   -0.00077
 54 H     0.00952   -0.00202   -0.00941
 55 H     0.00206    0.00004   -0.00050
 56 H     0.00228    0.00062   -0.01775
 57 H    -0.00010    0.00077   -0.00300
 58 H     0.00063    0.00149    0.00197
 59 H     0.00210   -0.00029    0.00002
 60 H     0.00165    0.00845   -0.00477
 61 H     0.00043    0.00050   -0.00061
 62 H     0.00009   -0.00185   -0.00451
 63 H     0.00035    0.00019   -0.00310
 64 H     0.00049   -0.00105   -0.00079
 65 O    -0.01607    0.00039   -0.00885
 66 O    -0.00244    0.00606   -0.00619
 67 O     0.00258   -0.00041    0.00151
 68 O    -0.00151   -0.00380   -0.00238
 69 O     0.00050    0.00155   -0.00197
 70 O    -0.00328    0.00424    0.00854
 71 O     0.00575   -0.00677    0.00598
 72 O    -0.00178    0.00050    0.00146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180146    1.486475   14.197595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463715    3.701574   14.170981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738463    1.484758   14.203835    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012589    3.706626   14.217544    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322136    4.443157   16.275164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047418    2.202109   16.290302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757245    4.446517   16.368350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463252    2.233396   16.314920    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743878    5.920255   14.208727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030152    8.154413   14.189814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312538    5.926311   14.193268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596034    8.158801   14.186198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601614    6.678832   16.272129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320327    8.893859   16.285653    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040122    6.678834   16.283627    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311602    1.477402   14.184631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609162    3.707192   14.196366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168666    4.449959   16.288506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593546    2.206462   16.270848    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172385    5.928554   14.187056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458723    8.146480   14.188924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745752    8.899319   16.270928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460804    6.689757   16.289402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180311    8.901259   16.267223    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289460    1.217667   20.047379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020753    2.066051   19.131295    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871210    2.067455   21.028599    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920322    4.252575   19.991253    ( 0.0000,  0.0000,  0.0000)
  52 H      2.407769    4.209013   17.340406    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627223    3.567443   20.094747    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960117    4.672146   19.037984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522851    1.272945   20.900915    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242751    3.427460   20.335429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434980    5.901737   20.802104    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722590    6.643701   20.963319    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802982    8.697648   20.049894    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013782    8.819843   19.043035    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596332    7.819689   20.453439    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974693    8.455094   18.979530    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685276    5.588993   20.451658    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603282    7.188477   20.571269    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470547    2.099700   20.009398    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895722    4.208502   19.778157    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096958    8.676989   19.934711    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902058    2.130682   21.243852    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028813    6.777274   21.070453    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823103    8.712179   20.004782    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101075    4.461044   19.992256    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154174    6.399798   20.832334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:43  -5.69   +inf  -266.294128    2             
iter:   2  04:19:48  -6.45  -4.24  -266.293968    2             
iter:   3  04:20:53  -7.12  -4.34  -266.293892    2             
iter:   4  04:21:58  -6.43  -4.87  -266.293845    2             
iter:   5  04:23:03  -8.02  -5.31  -266.293841    2             

Converged after 5 iterations.

Dipole moment: (29.734422, 27.920267, -1.119103) |e|*Ang

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

Kinetic:       -607.695866
Potential:     +455.834166
External:        +0.000000
XC:            -125.049151
Entropy (-ST):   -0.539954
Local:          +10.886987
--------------------------
Free energy:   -266.563818
Extrapolated:  -266.293841

Fermi level: -3.24556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52535    0.23564
  0   295     -3.41126    0.20996
  0   296     -3.36745    0.19297
  0   297     -3.26282    0.13576

  1   294     -3.63518    0.24502
  1   295     -3.54007    0.23751
  1   296     -3.47727    0.22757
  1   297     -3.36279    0.19089



Forces in eV/Ang:
  0 Cu    0.01543    0.00162    0.04115
  1 Cu   -0.00385   -0.01408    0.03835
  2 Cu   -0.01121    0.00310    0.03784
  3 Cu    0.00078   -0.00472    0.04467
  4 Cu    0.05318   -0.02211   -0.06980
  5 Cu    0.01194   -0.00170   -0.01422
  6 Cu   -0.00745    0.04519    0.03727
  7 Cu   -0.01928    0.00117   -0.01002
  8 Cu   -0.00035    0.00420    0.00192
  9 Cu   -0.00321    0.00598   -0.00246
 10 Cu   -0.00495    0.00398    0.00143
 11 Cu   -0.00256    0.00317   -0.00201
 12 Cu   -0.00881    0.01227    0.00048
 13 Cu   -0.00414    0.00748    0.00147
 14 Cu   -0.00691    0.00911    0.00244
 15 Cu   -0.00754    0.02705    0.02082
 16 Cu    0.00565    0.00737    0.02777
 17 Cu   -0.00018    0.00972    0.03083
 18 Cu   -0.00280    0.00148    0.05580
 19 Cu    0.00199    0.01469    0.03789
 20 Cu    0.00624   -0.00608   -0.02693
 21 Cu    0.00409   -0.02218   -0.00395
 22 Cu   -0.00970   -0.00669   -0.05577
 23 Cu   -0.00327    0.00230    0.00569
 24 Cu   -0.00212    0.00401   -0.00039
 25 Cu   -0.00246    0.00370   -0.00061
 26 Cu   -0.00274    0.00421   -0.00045
 27 Cu   -0.00271    0.00684    0.00029
 28 Cu   -0.00489    0.00606   -0.00070
 29 Cu   -0.00846    0.00498    0.00027
 30 Cu   -0.00320   -0.00379    0.06356
 31 Cu    0.00367   -0.00793    0.04029
 32 Cu    0.02892    0.01163   -0.02665
 33 Cu   -0.02073   -0.02296   -0.08392
 34 Cu   -0.00361    0.00468    0.00208
 35 Cu   -0.00618    0.00243   -0.00399
 36 Cu   -0.01337    0.00890   -0.00434
 37 Cu   -0.00924    0.00667   -0.00084
 38 Cu   -0.00173    0.00170    0.05543
 39 Cu   -0.00071    0.00240    0.04951
 40 Cu    0.00039    0.00195   -0.06581
 41 Cu    0.01577   -0.02344   -0.02810
 42 Cu    0.02559    0.03320   -0.05635
 43 Cu   -0.00183    0.00328    0.00355
 44 Cu   -0.00206    0.00758   -0.00394
 45 Cu   -0.00459    0.00968   -0.00101
 46 Cu   -0.00543    0.01897   -0.01153
 47 Cu   -0.00360    0.00992   -0.00151
 48 H     0.00442   -0.00392   -0.00173
 49 H    -0.00354   -0.00018    0.01997
 50 H     0.00343   -0.00269    0.00142
 51 H     0.00032    0.00146   -0.00069
 52 H     0.03367   -0.19202   -0.02324
 53 H     0.00031    0.00224   -0.00069
 54 H     0.00912   -0.00189   -0.00891
 55 H     0.00196    0.00005   -0.00068
 56 H     0.00251    0.00016   -0.01724
 57 H    -0.00018    0.00086   -0.00299
 58 H     0.00044    0.00139    0.00179
 59 H     0.00202   -0.00041    0.00007
 60 H     0.00146    0.00802   -0.00423
 61 H     0.00054    0.00060   -0.00083
 62 H     0.00009   -0.00197   -0.00453
 63 H     0.00044    0.00045   -0.00313
 64 H     0.00052   -0.00106   -0.00086
 65 O    -0.01507    0.00246   -0.01158
 66 O    -0.00388    0.00599   -0.00912
 67 O     0.00222   -0.00058    0.00204
 68 O    -0.00282   -0.00175   -0.00641
 69 O     0.00075    0.00042   -0.00164
 70 O    -0.00430    0.00203    0.00901
 71 O     0.00356   -0.00630    0.00797
 72 O    -0.00185    0.00108    0.00082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180126    1.486519   14.197610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463672    3.701646   14.170949    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738393    1.484805   14.203863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012535    3.706663   14.217533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321972    4.443306   16.275156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047355    2.202192   16.290298    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757133    4.446586   16.368385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463145    2.233808   16.315233    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743830    5.920281   14.208794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030118    8.154452   14.189814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312501    5.926341   14.193257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595998    8.158849   14.186191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601549    6.678912   16.272101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320256    8.893925   16.285634    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040005    6.678889   16.283617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311560    1.477454   14.184648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609065    3.707222   14.196310    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168443    4.450042   16.288442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593427    2.206539   16.270831    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172350    5.928593   14.187086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458692    8.146550   14.188880    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745683    8.899441   16.270928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460725    6.690020   16.289229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180259    8.901365   16.267208    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289493    1.217630   20.047336    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020532    2.066023   19.131524    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871271    2.067381   21.028805    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920312    4.252571   19.991481    ( 0.0000,  0.0000,  0.0000)
  52 H      2.407421    4.207516   17.340052    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627189    3.567456   20.094753    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960383    4.672035   19.037908    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522902    1.272908   20.901073    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242788    3.427467   20.335473    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434981    5.901749   20.802028    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722615    6.643748   20.963354    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802992    8.697657   20.049894    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013808    8.820025   19.043052    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596338    7.819676   20.453438    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974702    8.455055   18.979490    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685292    5.589010   20.451718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603301    7.188499   20.571254    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470438    2.099653   20.009425    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895699    4.208551   19.778317    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096979    8.676975   19.934686    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902099    2.130610   21.244039    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028849    6.777289   21.070431    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823095    8.712241   20.004837    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101111    4.460990   19.992290    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154190    6.399841   20.832359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:46  -6.38   +inf  -266.294228    2             
iter:   2  04:25:51  -6.98  -4.45  -266.294198    2             
iter:   3  04:26:56  -7.83  -4.52  -266.294181    2             

Converged after 3 iterations.

Dipole moment: (29.738952, 27.906300, -1.119358) |e|*Ang

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

Kinetic:       -607.673624
Potential:     +455.814340
External:        +0.000000
XC:            -125.051751
Entropy (-ST):   -0.539952
Local:          +10.886830
--------------------------
Free energy:   -266.564157
Extrapolated:  -266.294181

Fermi level: -3.24555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52529    0.23563
  0   295     -3.41122    0.20995
  0   296     -3.36747    0.19298
  0   297     -3.26283    0.13577

  1   294     -3.63518    0.24502
  1   295     -3.53995    0.23750
  1   296     -3.47727    0.22757
  1   297     -3.36278    0.19089



Forces in eV/Ang:
  0 Cu    0.01542    0.00149    0.04156
  1 Cu   -0.00413   -0.01391    0.03887
  2 Cu   -0.01110    0.00301    0.03841
  3 Cu    0.00081   -0.00453    0.04531
  4 Cu    0.05327   -0.02150   -0.06955
  5 Cu    0.01173   -0.00192   -0.01460
  6 Cu   -0.00729    0.04578    0.03810
  7 Cu   -0.01921    0.00130   -0.00975
  8 Cu   -0.00163    0.00457    0.00146
  9 Cu   -0.00303    0.00669    0.00015
 10 Cu   -0.00356    0.00470    0.00111
 11 Cu   -0.00157    0.00370   -0.00113
 12 Cu   -0.00834    0.01040   -0.00045
 13 Cu   -0.00563    0.00982    0.00277
 14 Cu   -0.00691    0.00283    0.00059
 15 Cu   -0.00782    0.03230    0.02492
 16 Cu    0.00571    0.00761    0.02877
 17 Cu   -0.00024    0.00962    0.03157
 18 Cu   -0.00294    0.00147    0.05634
 19 Cu    0.00201    0.01470    0.03840
 20 Cu    0.00644   -0.00647   -0.02667
 21 Cu    0.00445   -0.02259   -0.00313
 22 Cu   -0.00987   -0.00702   -0.05499
 23 Cu   -0.00295    0.00208    0.00523
 24 Cu   -0.00209    0.00306   -0.00025
 25 Cu   -0.00225    0.00265   -0.00018
 26 Cu   -0.00213    0.00336   -0.00041
 27 Cu   -0.00399    0.00676   -0.00202
 28 Cu   -0.00454    0.00597   -0.00149
 29 Cu   -0.00661    0.00485   -0.00197
 30 Cu   -0.00330   -0.00422    0.06396
 31 Cu    0.00393   -0.00763    0.04101
 32 Cu    0.02895    0.01182   -0.02622
 33 Cu   -0.02115   -0.02235   -0.08373
 34 Cu   -0.00336    0.00543    0.00213
 35 Cu   -0.00680    0.00293   -0.00344
 36 Cu   -0.01136    0.00188   -0.00335
 37 Cu   -0.00692    0.00922    0.00065
 38 Cu   -0.00165    0.00170    0.05626
 39 Cu   -0.00067    0.00233    0.04989
 40 Cu    0.00036    0.00172   -0.06493
 41 Cu    0.01554   -0.02362   -0.02750
 42 Cu    0.02534    0.03311   -0.05580
 43 Cu   -0.00189    0.00346    0.00275
 44 Cu   -0.00240    0.00543   -0.00393
 45 Cu   -0.00425    0.00990   -0.00136
 46 Cu   -0.00534    0.02028   -0.01532
 47 Cu   -0.00372    0.01014   -0.00169
 48 H     0.00326   -0.00275   -0.00215
 49 H    -0.00714   -0.00054    0.01599
 50 H     0.00339   -0.00319    0.00240
 51 H     0.00042    0.00133    0.00022
 52 H     0.03333   -0.19742   -0.02403
 53 H     0.00002    0.00142   -0.00057
 54 H     0.01074   -0.00363   -0.00672
 55 H     0.00165   -0.00116   -0.00013
 56 H     0.00217    0.00064   -0.01688
 57 H    -0.00021    0.00113   -0.00302
 58 H     0.00062    0.00154    0.00192
 59 H     0.00129   -0.00008    0.00045
 60 H     0.00102    0.00890   -0.00171
 61 H     0.00050    0.00047   -0.00064
 62 H     0.00024   -0.00174   -0.00369
 63 H     0.00037    0.00034   -0.00269
 64 H     0.00045   -0.00069   -0.00072
 65 O    -0.01944    0.00184   -0.01051
 66 O    -0.00222    0.00628   -0.00587
 67 O     0.00260    0.00031    0.00258
 68 O    -0.00176   -0.00502   -0.00140
 69 O     0.00037    0.00178   -0.00230
 70 O    -0.00400    0.00522    0.00925
 71 O     0.00721   -0.00835    0.00684
 72 O    -0.00173    0.00076    0.00139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180098    1.486576   14.197629    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463617    3.701734   14.170916    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738309    1.484867   14.203899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012471    3.706710   14.217521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321772    4.443483   16.275145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047275    2.202299   16.290297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756996    4.446659   16.368424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463011    2.234328   16.315631    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743772    5.920312   14.208874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030076    8.154499   14.189814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312456    5.926377   14.193245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595955    8.158907   14.186182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601466    6.679013   16.272063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320170    8.894006   16.285610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039865    6.678959   16.283601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311508    1.477519   14.184669    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608945    3.707260   14.196244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168174    4.450132   16.288364    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593285    2.206641   16.270816    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172307    5.928641   14.187120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458654    8.146632   14.188826    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745599    8.899595   16.270928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460627    6.690346   16.289007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180194    8.901500   16.267188    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289533    1.217580   20.047282    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020256    2.065986   19.131822    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871351    2.067285   21.029066    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920304    4.252564   19.991771    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406984    4.205632   17.339610    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627147    3.567472   20.094759    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960720    4.671891   19.037805    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522967    1.272859   20.901275    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242835    3.427475   20.335536    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434983    5.901766   20.801933    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722647    6.643807   20.963396    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803006    8.697670   20.049896    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013842    8.820258   19.043069    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596346    7.819659   20.453436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974713    8.455006   18.979434    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685312    5.589030   20.451795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603326    7.188526   20.571237    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470259    2.099608   20.009421    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895672    4.208614   19.778526    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097008    8.676960   19.934666    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902144    2.130506   21.244285    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028892    6.777312   21.070401    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823073    8.712326   20.004925    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101168    4.460905   19.992354    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154210    6.399899   20.832391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:43  -5.94   +inf  -266.294673    2             
iter:   2  04:32:48  -6.94  -4.43  -266.294639    2             
iter:   3  04:33:52  -7.55  -4.55  -266.294612    2             

Converged after 3 iterations.

Dipole moment: (29.743994, 27.887709, -1.119154) |e|*Ang

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

Kinetic:       -607.738111
Potential:     +455.872132
External:        +0.000000
XC:            -125.045303
Entropy (-ST):   -0.539959
Local:          +10.886649
--------------------------
Free energy:   -266.564592
Extrapolated:  -266.294612

Fermi level: -3.24582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52571    0.23565
  0   295     -3.41156    0.20997
  0   296     -3.36772    0.19297
  0   297     -3.26303    0.13573

  1   294     -3.63572    0.24503
  1   295     -3.54019    0.23749
  1   296     -3.47749    0.22756
  1   297     -3.36298    0.19085



Forces in eV/Ang:
  0 Cu    0.01535    0.00193    0.04106
  1 Cu   -0.00335   -0.01420    0.03772
  2 Cu   -0.01134    0.00332    0.03732
  3 Cu    0.00073   -0.00500    0.04370
  4 Cu    0.05309   -0.02292   -0.07027
  5 Cu    0.01211   -0.00166   -0.01424
  6 Cu   -0.00806    0.04446    0.03535
  7 Cu   -0.01956    0.00108   -0.01030
  8 Cu    0.00054    0.00300    0.00180
  9 Cu   -0.00302    0.00531   -0.00335
 10 Cu   -0.00533    0.00201    0.00115
 11 Cu   -0.00336    0.00311   -0.00275
 12 Cu   -0.00750    0.01293    0.00085
 13 Cu   -0.00336    0.00478    0.00178
 14 Cu   -0.00647    0.01120    0.00247
 15 Cu   -0.00729    0.02394    0.01932
 16 Cu    0.00557    0.00676    0.02645
 17 Cu    0.00006    0.00992    0.02977
 18 Cu   -0.00256    0.00132    0.05500
 19 Cu    0.00189    0.01467    0.03722
 20 Cu    0.00596   -0.00520   -0.02666
 21 Cu    0.00337   -0.02180   -0.00441
 22 Cu   -0.00946   -0.00622   -0.05645
 23 Cu   -0.00284    0.00326    0.00540
 24 Cu   -0.00236    0.00429    0.00017
 25 Cu   -0.00226    0.00544    0.00009
 26 Cu   -0.00298    0.00414   -0.00002
 27 Cu   -0.00221    0.00778    0.00194
 28 Cu   -0.00513    0.00472    0.00022
 29 Cu   -0.00859    0.00652    0.00128
 30 Cu   -0.00300   -0.00304    0.06303
 31 Cu    0.00323   -0.00829    0.03939
 32 Cu    0.02880    0.01143   -0.02740
 33 Cu   -0.02035   -0.02378   -0.08434
 34 Cu   -0.00367    0.00244    0.00147
 35 Cu   -0.00471    0.00234   -0.00388
 36 Cu   -0.01193    0.01022   -0.00341
 37 Cu   -0.00941    0.00453    0.00010
 38 Cu   -0.00188    0.00153    0.05414
 39 Cu   -0.00084    0.00258    0.04912
 40 Cu    0.00065    0.00274   -0.06630
 41 Cu    0.01565   -0.02297   -0.02804
 42 Cu    0.02594    0.03375   -0.05700
 43 Cu   -0.00181    0.00395    0.00363
 44 Cu   -0.00116    0.00841   -0.00393
 45 Cu   -0.00416    0.00826   -0.00021
 46 Cu   -0.00492    0.01985   -0.01014
 47 Cu   -0.00313    0.00887   -0.00083
 48 H     0.00076    0.00016   -0.00271
 49 H    -0.01205   -0.00122    0.00829
 50 H     0.00196   -0.00333    0.00311
 51 H     0.00020    0.00158    0.00095
 52 H     0.03457   -0.19887   -0.02376
 53 H    -0.00121   -0.00022   -0.00016
 54 H     0.01173   -0.00462   -0.00236
 55 H     0.00129   -0.00224   -0.00001
 56 H     0.00234    0.00050   -0.01602
 57 H    -0.00025    0.00125   -0.00323
 58 H     0.00023    0.00154    0.00167
 59 H     0.00009   -0.00024    0.00057
 60 H     0.00021    0.00853    0.00221
 61 H     0.00058    0.00047   -0.00090
 62 H     0.00052   -0.00166   -0.00214
 63 H     0.00060    0.00099   -0.00240
 64 H     0.00032   -0.00029   -0.00096
 65 O    -0.01494    0.00130   -0.00408
 66 O    -0.00178    0.00652   -0.00653
 67 O     0.00188   -0.00028    0.00101
 68 O    -0.00131   -0.00293   -0.00235
 69 O     0.00047    0.00081   -0.00285
 70 O    -0.00257    0.00436    0.00521
 71 O     0.00665   -0.00568    0.00364
 72 O    -0.00125    0.00048    0.00063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180071    1.486641   14.197655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463550    3.701839   14.170869    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738201    1.484934   14.203945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012387    3.706765   14.217502    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321529    4.443705   16.275136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047181    2.202417   16.290296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756827    4.446773   16.368475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462847    2.234946   16.316108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743702    5.920354   14.208971    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030024    8.154560   14.189816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312402    5.926430   14.193232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595901    8.158980   14.186173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601367    6.679141   16.272027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320061    8.894100   16.285586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039688    6.679052   16.283590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311443    1.477589   14.184691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608804    3.707305   14.196163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167844    4.450262   16.288269    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593104    2.206753   16.270800    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172254    5.928703   14.187163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458610    8.146741   14.188759    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745495    8.899781   16.270932    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460508    6.690747   16.288746    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180116    8.901666   16.267168    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289571    1.217525   20.047210    ( 0.0000,  0.0000,  0.0000)
  49 H      7.019892    2.065937   19.132175    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871449    2.067163   21.029399    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920300    4.252557   19.992139    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406440    4.203273   17.339059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627090    3.567486   20.094769    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961146    4.671705   19.037686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523046    1.272792   20.901533    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242892    3.427484   20.335627    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434985    5.901789   20.801813    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722686    6.643881   20.963448    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803021    8.697687   20.049899    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013882    8.820552   19.043102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596358    7.819639   20.453431    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974728    8.454943   18.979367    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685338    5.589057   20.451896    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603360    7.188562   20.571215    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470014    2.099565   20.009406    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895641    4.208695   19.778791    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097045    8.676942   19.934646    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902198    2.130371   21.244600    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028945    6.777340   21.070359    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823042    8.712435   20.005039    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101247    4.460791   19.992441    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154237    6.399973   20.832427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:37  -5.13   +inf  -266.296257    2             
iter:   2  04:38:42  -5.91  -3.94  -266.295602    2             
iter:   3  04:39:47  -6.52  -4.06  -266.295308    2             
iter:   4  04:40:52  -6.00  -4.45  -266.295109    2             
iter:   5  04:41:57  -6.76  -4.84  -266.295125    2             
iter:   6  04:43:02  -7.66  -5.01  -266.295131    2             

Converged after 6 iterations.

Dipole moment: (29.750873, 27.865694, -1.119487) |e|*Ang

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

Kinetic:       -607.715994
Potential:     +455.851844
External:        +0.000000
XC:            -125.047893
Entropy (-ST):   -0.539941
Local:          +10.886883
--------------------------
Free energy:   -266.565102
Extrapolated:  -266.295131

Fermi level: -3.24566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52544    0.23564
  0   295     -3.41133    0.20995
  0   296     -3.36764    0.19301
  0   297     -3.26290    0.13575

  1   294     -3.63564    0.24504
  1   295     -3.53984    0.23747
  1   296     -3.47732    0.22756
  1   297     -3.36283    0.19086



Forces in eV/Ang:
  0 Cu    0.01533    0.00166    0.04179
  1 Cu   -0.00373   -0.01355    0.03910
  2 Cu   -0.01122    0.00311    0.03837
  3 Cu    0.00073   -0.00431    0.04510
  4 Cu    0.05314   -0.02172   -0.06920
  5 Cu    0.01181   -0.00109   -0.01409
  6 Cu   -0.00789    0.04555    0.03663
  7 Cu   -0.01939    0.00172   -0.00935
  8 Cu    0.00011    0.00537    0.00300
  9 Cu   -0.00346    0.00570   -0.00197
 10 Cu   -0.00553    0.00472    0.00241
 11 Cu   -0.00281    0.00336   -0.00236
 12 Cu   -0.00776    0.01161    0.00037
 13 Cu   -0.00448    0.00758    0.00168
 14 Cu   -0.00728    0.01171    0.00282
 15 Cu   -0.00756    0.02373    0.01851
 16 Cu    0.00568    0.00726    0.02830
 17 Cu   -0.00007    0.00922    0.03101
 18 Cu   -0.00271    0.00154    0.05638
 19 Cu    0.00199    0.01412    0.03815
 20 Cu    0.00614   -0.00628   -0.02626
 21 Cu    0.00351   -0.02238   -0.00315
 22 Cu   -0.00943   -0.00677   -0.05532
 23 Cu   -0.00294    0.00177    0.00469
 24 Cu   -0.00210    0.00371   -0.00011
 25 Cu   -0.00242    0.00388   -0.00025
 26 Cu   -0.00296    0.00372   -0.00029
 27 Cu   -0.00278    0.00674    0.00123
 28 Cu   -0.00504    0.00525   -0.00037
 29 Cu   -0.00808    0.00557    0.00059
 30 Cu   -0.00308   -0.00361    0.06394
 31 Cu    0.00361   -0.00750    0.04100
 32 Cu    0.02879    0.01210   -0.02626
 33 Cu   -0.02079   -0.02259   -0.08332
 34 Cu   -0.00362    0.00465    0.00146
 35 Cu   -0.00549    0.00258   -0.00357
 36 Cu   -0.01417    0.01186   -0.00537
 37 Cu   -0.00887    0.00712   -0.00055
 38 Cu   -0.00184    0.00177    0.05574
 39 Cu   -0.00080    0.00189    0.05012
 40 Cu    0.00038    0.00157   -0.06537
 41 Cu    0.01562   -0.02412   -0.02732
 42 Cu    0.02563    0.03342   -0.05597
 43 Cu   -0.00219    0.00269    0.00303
 44 Cu   -0.00188    0.00803   -0.00455
 45 Cu   -0.00482    0.01089   -0.00019
 46 Cu   -0.00564    0.01631   -0.00943
 47 Cu   -0.00340    0.01137   -0.00101
 48 H    -0.00191    0.00385   -0.00283
 49 H    -0.01623   -0.00179   -0.00391
 50 H    -0.00006   -0.00273    0.00243
 51 H    -0.00021    0.00138   -0.00021
 52 H     0.03692   -0.19820   -0.02256
 53 H    -0.00197   -0.00167   -0.00036
 54 H     0.01120   -0.00527    0.00394
 55 H     0.00022   -0.00367   -0.00160
 56 H     0.00230    0.00022   -0.01585
 57 H    -0.00034    0.00125   -0.00294
 58 H     0.00007    0.00125    0.00136
 59 H    -0.00146   -0.00019    0.00058
 60 H    -0.00085    0.00693    0.00730
 61 H     0.00054    0.00060   -0.00093
 62 H     0.00084   -0.00079    0.00061
 63 H     0.00081    0.00141   -0.00243
 64 H    -0.00026    0.00031   -0.00116
 65 O     0.00456   -0.00407    0.01280
 66 O    -0.00274    0.00456   -0.01233
 67 O     0.00018   -0.00011   -0.00320
 68 O     0.00107    0.00375   -0.01009
 69 O     0.00103   -0.00092   -0.00143
 70 O     0.00187    0.00160   -0.00403
 71 O     0.00266    0.00093   -0.00513
 72 O    -0.00111   -0.00045    0.00033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180041    1.486729   14.197696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463465    3.701965   14.170810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738062    1.485023   14.204011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012280    3.706834   14.217477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321232    4.443976   16.275125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047066    2.202562   16.290294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756616    4.446937   16.368544    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462644    2.235687   16.316681    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743615    5.920403   14.209085    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029958    8.154635   14.189819    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312334    5.926497   14.193216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595831    8.159069   14.186162    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601246    6.679298   16.271989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319927    8.894214   16.285560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039467    6.679170   16.283583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311363    1.477675   14.184716    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608633    3.707361   14.196064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167426    4.450451   16.288142    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592877    2.206892   16.270781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172186    5.928775   14.187213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458557    8.146881   14.188673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745362    8.900022   16.270941    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460358    6.691224   16.288440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180020    8.901882   16.267145    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289593    1.217485   20.047117    ( 0.0000,  0.0000,  0.0000)
  49 H      7.019395    2.065869   19.132535    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871559    2.067009   21.029821    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920297    4.252546   19.992603    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405764    4.200340   17.338381    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627009    3.567488   20.094782    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961685    4.671460   19.037578    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523138    1.272696   20.901855    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242965    3.427492   20.335756    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434986    5.901819   20.801663    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722733    6.643973   20.963509    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803029    8.697709   20.049904    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013924    8.820915   19.043179    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596373    7.819615   20.453423    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974749    8.454868   18.979300    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685371    5.589096   20.452026    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603399    7.188612   20.571187    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469785    2.099495   20.009463    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895601    4.208788   19.779102    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097083    8.676921   19.934605    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902274    2.130230   21.244965    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029014    6.777366   21.070311    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823021    8.712560   20.005136    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101335    4.460677   19.992512    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154273    6.400064   20.832467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:45  -5.40   +inf  -266.296141    2             
iter:   2  04:45:50  -6.27  -4.11  -266.295958    2             
iter:   3  04:46:55  -6.94  -4.21  -266.295829    2             
iter:   4  04:48:00  -6.15  -4.58  -266.295779    2             
iter:   5  04:49:05  -7.07  -4.79  -266.295776    2             
iter:   6  04:50:10  -7.92  -4.95  -266.295771    2             

Converged after 6 iterations.

Dipole moment: (29.759065, 27.837453, -1.119302) |e|*Ang

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

Kinetic:       -607.722693
Potential:     +455.857406
External:        +0.000000
XC:            -125.047452
Entropy (-ST):   -0.539956
Local:          +10.886945
--------------------------
Free energy:   -266.565749
Extrapolated:  -266.295771

Fermi level: -3.24579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52564    0.23565
  0   295     -3.41146    0.20995
  0   296     -3.36777    0.19301
  0   297     -3.26299    0.13573

  1   294     -3.63591    0.24505
  1   295     -3.53985    0.23745
  1   296     -3.47747    0.22757
  1   297     -3.36290    0.19084



Forces in eV/Ang:
  0 Cu    0.01539    0.00154    0.04097
  1 Cu   -0.00379   -0.01427    0.03825
  2 Cu   -0.01118    0.00303    0.03760
  3 Cu    0.00080   -0.00499    0.04424
  4 Cu    0.05304   -0.02243   -0.06960
  5 Cu    0.01181   -0.00120   -0.01461
  6 Cu   -0.00807    0.04496    0.03606
  7 Cu   -0.01957    0.00135   -0.00967
  8 Cu    0.00039    0.00488    0.00325
  9 Cu   -0.00349    0.00496   -0.00279
 10 Cu   -0.00580    0.00432    0.00268
 11 Cu   -0.00281    0.00269   -0.00254
 12 Cu   -0.00767    0.01142    0.00067
 13 Cu   -0.00399    0.00661    0.00120
 14 Cu   -0.00738    0.01432    0.00327
 15 Cu   -0.00731    0.02107    0.01712
 16 Cu    0.00563    0.00749    0.02735
 17 Cu   -0.00019    0.00984    0.03026
 18 Cu   -0.00274    0.00170    0.05549
 19 Cu    0.00201    0.01476    0.03737
 20 Cu    0.00603   -0.00568   -0.02697
 21 Cu    0.00335   -0.02173   -0.00371
 22 Cu   -0.00948   -0.00609   -0.05612
 23 Cu   -0.00301    0.00228    0.00436
 24 Cu   -0.00209    0.00431   -0.00048
 25 Cu   -0.00245    0.00475   -0.00065
 26 Cu   -0.00287    0.00436   -0.00060
 27 Cu   -0.00208    0.00726    0.00218
 28 Cu   -0.00489    0.00518   -0.00011
 29 Cu   -0.00867    0.00605    0.00177
 30 Cu   -0.00320   -0.00382    0.06324
 31 Cu    0.00359   -0.00817    0.04020
 32 Cu    0.02878    0.01179   -0.02662
 33 Cu   -0.02077   -0.02331   -0.08378
 34 Cu   -0.00367    0.00395    0.00117
 35 Cu   -0.00537    0.00200   -0.00362
 36 Cu   -0.01400    0.01462   -0.00542
 37 Cu   -0.00967    0.00585   -0.00125
 38 Cu   -0.00176    0.00193    0.05493
 39 Cu   -0.00070    0.00245    0.04922
 40 Cu    0.00021    0.00210   -0.06600
 41 Cu    0.01577   -0.02365   -0.02795
 42 Cu    0.02567    0.03409   -0.05670
 43 Cu   -0.00207    0.00325    0.00287
 44 Cu   -0.00196    0.00888   -0.00470
 45 Cu   -0.00518    0.01108   -0.00032
 46 Cu   -0.00565    0.01546   -0.00758
 47 Cu   -0.00322    0.01157   -0.00099
 48 H    -0.00390    0.00602   -0.00305
 49 H    -0.01923   -0.00244   -0.00957
 50 H    -0.00108   -0.00272    0.00276
 51 H    -0.00059    0.00142   -0.00005
 52 H     0.03854   -0.20103   -0.02214
 53 H    -0.00247   -0.00244   -0.00035
 54 H     0.01177   -0.00612    0.00758
 55 H    -0.00025   -0.00464   -0.00183
 56 H     0.00209    0.00075   -0.01560
 57 H    -0.00024    0.00100   -0.00304
 58 H    -0.00002    0.00113    0.00114
 59 H    -0.00249   -0.00010    0.00067
 60 H    -0.00130    0.00666    0.00988
 61 H     0.00059    0.00071   -0.00107
 62 H     0.00112   -0.00040    0.00225
 63 H     0.00088    0.00170   -0.00223
 64 H    -0.00061    0.00090   -0.00135
 65 O     0.01150   -0.00666    0.02037
 66 O    -0.00154    0.00349   -0.01336
 67 O    -0.00039   -0.00032   -0.00538
 68 O     0.00238    0.00584   -0.01189
 69 O     0.00095   -0.00127   -0.00125
 70 O     0.00422    0.00119   -0.00797
 71 O     0.00213    0.00352   -0.00970
 72 O    -0.00084   -0.00113    0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180010    1.486841   14.197755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463359    3.702111   14.170733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737883    1.485134   14.204100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012146    3.706913   14.217444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320872    4.444302   16.275115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046929    2.202732   16.290287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756354    4.447177   16.368635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462396    2.236553   16.317357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743510    5.920462   14.209217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029879    8.154730   14.189823    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312250    5.926586   14.193195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595746    8.159181   14.186148    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601102    6.679493   16.271956    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319762    8.894351   16.285532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039194    6.679319   16.283586    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311264    1.477776   14.184741    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608428    3.707426   14.195946    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166908    4.450725   16.287979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592594    2.207053   16.270753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172101    5.928863   14.187271    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458491    8.147062   14.188563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745195    8.900326   16.270954    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460173    6.691785   16.288092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179905    8.902157   16.267119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289585    1.217473   20.046996    ( 0.0000,  0.0000,  0.0000)
  49 H      7.018726    2.065776   19.132871    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871677    2.066818   21.030351    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920293    4.252531   19.993181    ( 0.0000,  0.0000,  0.0000)
  52 H      2.404933    4.196735   17.337554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626898    3.567473   20.094798    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962359    4.671142   19.037503    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523244    1.272559   20.902251    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243053    3.427503   20.335937    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434987    5.901858   20.801477    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722789    6.644085   20.963581    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803023    8.697739   20.049912    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013967    8.821357   19.043326    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596392    7.819585   20.453410    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974779    8.454780   18.979242    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685414    5.589148   20.452194    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603445    7.188683   20.571151    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469615    2.099380   20.009648    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895556    4.208888   19.779462    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097118    8.676896   19.934526    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902386    2.130094   21.245382    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029100    6.777386   21.070255    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823027    8.712701   20.005192    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101427    4.460576   19.992538    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154323    6.400172   20.832512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:53  -5.41   +inf  -266.296970    2             
iter:   2  04:52:58  -6.32  -4.12  -266.296750    2             
iter:   3  04:54:03  -6.96  -4.19  -266.296648    2             
iter:   4  04:55:08  -6.06  -4.49  -266.296586    2             
iter:   5  04:56:13  -7.38  -4.75  -266.296594    2             
iter:   6  04:57:17  -7.56  -4.94  -266.296588    2             

Converged after 6 iterations.

Dipole moment: (29.769570, 27.802563, -1.119504) |e|*Ang

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

Kinetic:       -607.722437
Potential:     +455.856730
External:        +0.000000
XC:            -125.047965
Entropy (-ST):   -0.539939
Local:          +10.887053
--------------------------
Free energy:   -266.566558
Extrapolated:  -266.296588

Fermi level: -3.24566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52545    0.23564
  0   295     -3.41129    0.20993
  0   296     -3.36772    0.19304
  0   297     -3.26289    0.13574

  1   294     -3.63595    0.24505
  1   295     -3.53949    0.23743
  1   296     -3.47734    0.22757
  1   297     -3.36275    0.19083



Forces in eV/Ang:
  0 Cu    0.01544    0.00166    0.04164
  1 Cu   -0.00396   -0.01352    0.03896
  2 Cu   -0.01113    0.00319    0.03828
  3 Cu    0.00084   -0.00420    0.04514
  4 Cu    0.05279   -0.02170   -0.06880
  5 Cu    0.01174   -0.00021   -0.01418
  6 Cu   -0.00819    0.04569    0.03644
  7 Cu   -0.01974    0.00204   -0.00883
  8 Cu    0.00052    0.00606    0.00371
  9 Cu   -0.00361    0.00500   -0.00292
 10 Cu   -0.00599    0.00563    0.00312
 11 Cu   -0.00251    0.00263   -0.00257
 12 Cu   -0.00754    0.01083    0.00094
 13 Cu   -0.00350    0.00742    0.00082
 14 Cu   -0.00731    0.01693    0.00341
 15 Cu   -0.00717    0.01938    0.01526
 16 Cu    0.00568    0.00760    0.02836
 17 Cu   -0.00027    0.00898    0.03117
 18 Cu   -0.00283    0.00163    0.05635
 19 Cu    0.00204    0.01401    0.03823
 20 Cu    0.00595   -0.00646   -0.02670
 21 Cu    0.00319   -0.02211   -0.00302
 22 Cu   -0.00937   -0.00647   -0.05563
 23 Cu   -0.00314    0.00136    0.00410
 24 Cu   -0.00214    0.00409   -0.00049
 25 Cu   -0.00249    0.00379   -0.00074
 26 Cu   -0.00266    0.00423   -0.00049
 27 Cu   -0.00167    0.00642    0.00288
 28 Cu   -0.00465    0.00538    0.00022
 29 Cu   -0.00891    0.00515    0.00277
 30 Cu   -0.00327   -0.00385    0.06391
 31 Cu    0.00374   -0.00731    0.04099
 32 Cu    0.02878    0.01255   -0.02585
 33 Cu   -0.02074   -0.02254   -0.08303
 34 Cu   -0.00372    0.00504    0.00122
 35 Cu   -0.00549    0.00206   -0.00361
 36 Cu   -0.01437    0.01759   -0.00652
 37 Cu   -0.01038    0.00626   -0.00168
 38 Cu   -0.00171    0.00188    0.05586
 39 Cu   -0.00065    0.00154    0.04995
 40 Cu    0.00000    0.00118   -0.06537
 41 Cu    0.01590   -0.02461   -0.02731
 42 Cu    0.02556    0.03368   -0.05618
 43 Cu   -0.00194    0.00233    0.00283
 44 Cu   -0.00216    0.00890   -0.00454
 45 Cu   -0.00552    0.01164   -0.00062
 46 Cu   -0.00578    0.01296   -0.00607
 47 Cu   -0.00323    0.01217   -0.00094
 48 H    -0.00407    0.00555   -0.00293
 49 H    -0.01722   -0.00259   -0.00571
 50 H    -0.00079   -0.00268    0.00276
 51 H    -0.00058    0.00148   -0.00021
 52 H     0.04049   -0.20428   -0.02202
 53 H    -0.00221   -0.00186   -0.00064
 54 H     0.01153   -0.00590    0.00633
 55 H    -0.00013   -0.00414   -0.00167
 56 H     0.00190    0.00155   -0.01568
 57 H    -0.00001    0.00033   -0.00334
 58 H    -0.00001    0.00092    0.00087
 59 H    -0.00231    0.00001    0.00057
 60 H    -0.00086    0.00687    0.00800
 61 H     0.00074    0.00092   -0.00139
 62 H     0.00117   -0.00048    0.00207
 63 H     0.00086    0.00176   -0.00222
 64 H    -0.00070    0.00111   -0.00148
 65 O     0.01251   -0.00582    0.01766
 66 O    -0.00065    0.00155   -0.01502
 67 O    -0.00048   -0.00083   -0.00591
 68 O     0.00146    0.00724   -0.01543
 69 O     0.00055   -0.00126   -0.00064
 70 O     0.00419   -0.00027   -0.00721
 71 O     0.00046    0.00363   -0.00930
 72 O    -0.00056   -0.00114   -0.00022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179978    1.486990   14.197839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463226    3.702283   14.170632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737657    1.485283   14.204223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011981    3.707005   14.217401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320434    4.444692   16.275108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046769    2.202938   16.290272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756030    4.447528   16.368755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462095    2.237565   16.318148    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743380    5.920528   14.209369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029781    8.154848   14.189825    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312147    5.926694   14.193166    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595641    8.159320   14.186131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600933    6.679728   16.271932    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319563    8.894516   16.285505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038852    6.679500   16.283610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311142    1.477904   14.184767    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608180    3.707501   14.195802    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166263    4.451124   16.287762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592234    2.207244   16.270712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171997    5.928962   14.187337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458409    8.147293   14.188425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744983    8.900714   16.270973    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459943    6.692431   16.287705    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179765    8.902509   16.267091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289539    1.217491   20.046842    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017857    2.065649   19.133206    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871809    2.066583   21.031017    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920289    4.252512   19.993905    ( 0.0000,  0.0000,  0.0000)
  52 H      2.403911    4.192302   17.336546    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626751    3.567441   20.094817    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963201    4.670734   19.037461    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523368    1.272375   20.902745    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243158    3.427522   20.336184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434991    5.901902   20.801244    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722856    6.644220   20.963665    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803001    8.697779   20.049923    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014013    8.821900   19.043542    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596419    7.819551   20.453389    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974821    8.454677   18.979193    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685468    5.589219   20.452410    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603498    7.188780   20.571103    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469523    2.099214   20.009971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895514    4.208983   19.779878    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097149    8.676862   19.934398    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902533    2.129973   21.245842    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029206    6.777401   21.070194    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823064    8.712853   20.005204    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101515    4.460492   19.992512    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154392    6.400299   20.832559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:52  -5.42   +inf  -266.297727    2             
iter:   2  05:00:57  -6.56  -4.17  -266.297655    2             
iter:   3  05:02:02  -7.14  -4.29  -266.297609    2             
iter:   4  05:03:07  -6.49  -4.44  -266.297615    2             
iter:   5  05:04:12  -6.88  -4.58  -266.297608    2             
iter:   6  05:05:17  -7.68  -4.84  -266.297598    2             

Converged after 6 iterations.

Dipole moment: (29.783026, 27.758583, -1.119368) |e|*Ang

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

Kinetic:       -607.747624
Potential:     +455.878904
External:        +0.000000
XC:            -125.046086
Entropy (-ST):   -0.539947
Local:          +10.887182
--------------------------
Free energy:   -266.567571
Extrapolated:  -266.297598

Fermi level: -3.24572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52557    0.23565
  0   295     -3.41135    0.20994
  0   296     -3.36780    0.19305
  0   297     -3.26291    0.13572

  1   294     -3.63627    0.24507
  1   295     -3.53934    0.23740
  1   296     -3.47742    0.22757
  1   297     -3.36274    0.19079



Forces in eV/Ang:
  0 Cu    0.01547    0.00160    0.04123
  1 Cu   -0.00392   -0.01417    0.03846
  2 Cu   -0.01112    0.00316    0.03782
  3 Cu    0.00087   -0.00480    0.04452
  4 Cu    0.05267   -0.02256   -0.06906
  5 Cu    0.01176   -0.00022   -0.01446
  6 Cu   -0.00852    0.04500    0.03563
  7 Cu   -0.02003    0.00171   -0.00873
  8 Cu    0.00050    0.00508    0.00358
  9 Cu   -0.00340    0.00463   -0.00349
 10 Cu   -0.00580    0.00464    0.00299
 11 Cu   -0.00258    0.00225   -0.00265
 12 Cu   -0.00751    0.01076    0.00132
 13 Cu   -0.00265    0.00651    0.00098
 14 Cu   -0.00727    0.01898    0.00405
 15 Cu   -0.00697    0.01724    0.01374
 16 Cu    0.00563    0.00772    0.02755
 17 Cu   -0.00035    0.00955    0.03049
 18 Cu   -0.00282    0.00176    0.05573
 19 Cu    0.00207    0.01454    0.03763
 20 Cu    0.00577   -0.00567   -0.02697
 21 Cu    0.00282   -0.02145   -0.00332
 22 Cu   -0.00933   -0.00575   -0.05629
 23 Cu   -0.00308    0.00234    0.00406
 24 Cu   -0.00223    0.00449   -0.00025
 25 Cu   -0.00261    0.00505   -0.00040
 26 Cu   -0.00260    0.00462   -0.00023
 27 Cu   -0.00142    0.00761    0.00368
 28 Cu   -0.00449    0.00481    0.00061
 29 Cu   -0.00916    0.00617    0.00347
 30 Cu   -0.00332   -0.00390    0.06344
 31 Cu    0.00366   -0.00795    0.04047
 32 Cu    0.02877    0.01227   -0.02594
 33 Cu   -0.02067   -0.02340   -0.08337
 34 Cu   -0.00378    0.00377    0.00087
 35 Cu   -0.00530    0.00163   -0.00358
 36 Cu   -0.01335    0.01945   -0.00617
 37 Cu   -0.01129    0.00499   -0.00119
 38 Cu   -0.00166    0.00200    0.05514
 39 Cu   -0.00060    0.00202    0.04937
 40 Cu   -0.00010    0.00185   -0.06563
 41 Cu    0.01598   -0.02408   -0.02740
 42 Cu    0.02567    0.03444   -0.05674
 43 Cu   -0.00173    0.00350    0.00280
 44 Cu   -0.00205    0.00921   -0.00438
 45 Cu   -0.00544    0.01075   -0.00079
 46 Cu   -0.00548    0.01283   -0.00474
 47 Cu   -0.00336    0.01154   -0.00104
 48 H    -0.00204    0.00173   -0.00236
 49 H    -0.01073   -0.00250    0.00834
 50 H     0.00117   -0.00292    0.00302
 51 H     0.00031    0.00164   -0.00019
 52 H     0.04265   -0.20932   -0.02223
 53 H    -0.00112    0.00007   -0.00110
 54 H     0.01109   -0.00480   -0.00031
 55 H     0.00069   -0.00238   -0.00064
 56 H     0.00174    0.00262   -0.01573
 57 H     0.00026   -0.00039   -0.00383
 58 H     0.00019    0.00070    0.00064
 59 H    -0.00065    0.00015    0.00021
 60 H     0.00051    0.00801    0.00148
 61 H     0.00099    0.00115   -0.00188
 62 H     0.00096   -0.00129   -0.00066
 63 H     0.00068    0.00152   -0.00222
 64 H    -0.00036    0.00088   -0.00152
 65 O     0.00403   -0.00185    0.00524
 66 O    -0.00001    0.00011   -0.01469
 67 O     0.00037   -0.00149   -0.00394
 68 O    -0.00113    0.00567   -0.01671
 69 O    -0.00010   -0.00040   -0.00031
 70 O     0.00170   -0.00089   -0.00140
 71 O     0.00030    0.00033   -0.00370
 72 O    -0.00047   -0.00061   -0.00021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H  Cu |  
 |    |  H Cu    Cu    Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179945    1.487177   14.197953    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463061    3.702482   14.170497    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737372    1.485467   14.204386    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011777    3.707109   14.217345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319901    4.445160   16.275106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046588    2.203180   16.290246    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.755631    4.448032   16.368916    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461729    2.238735   16.319066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.920611   14.209545    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029660    8.154997   14.189830    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312019    5.926837   14.193132    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595515    8.159496   14.186110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600734    6.680021   16.271927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319322    8.894711   16.285481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038425    6.679729   16.283665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310992    1.478051   14.184790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607881    3.707587   14.195629    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165469    4.451693   16.287485    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591774    2.207462   16.270659    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171871    5.929087   14.187414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458309    8.147588   14.188256    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744717    8.901195   16.270995    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459661    6.693180   16.287280    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179595    8.902950   16.267058    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289464    1.217514   20.046652    ( 0.0000,  0.0000,  0.0000)
  49 H      7.016797    2.065481   19.133667    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871975    2.066287   21.031857    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920292    4.252489   19.994813    ( 0.0000,  0.0000,  0.0000)
  52 H      2.402651    4.186829   17.335311    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626567    3.567405   20.094835    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964247    4.670223   19.037398    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523521    1.272148   20.903372    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243285    3.427561   20.336520    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434999    5.901945   20.800948    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722940    6.644384   20.963760    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802973    8.697833   20.049934    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014076    8.822579   19.043787    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596456    7.819513   20.453355    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974874    8.454547   18.979130    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685535    5.589310   20.452688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603562    7.188909   20.571040    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469452    2.099021   20.010354    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895479    4.209058   19.780371    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097182    8.676810   19.934225    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902705    2.129854   21.246351    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029331    6.777418   21.070130    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823117    8.713014   20.005213    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101595    4.460398   19.992473    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154486    6.400458   20.832610    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:54  -5.20   +inf  -266.299171    2             
iter:   2  05:09:59  -6.60  -4.18  -266.298985    2             
iter:   3  05:11:04  -6.71  -4.25  -266.298907    2             
iter:   4  05:12:09  -5.77  -4.32  -266.298944    2             
iter:   5  05:13:14  -6.60  -4.62  -266.298845    2             
iter:   6  05:14:19  -6.85  -4.80  -266.298846    2             
iter:   7  05:15:24  -7.98  -4.92  -266.298843    2             

Converged after 7 iterations.

Dipole moment: (29.800432, 27.704890, -1.119174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.672327
Potential:     +455.811015
External:        +0.000000
XC:            -125.054980
Entropy (-ST):   -0.539956
Local:          +10.887427
--------------------------
Free energy:   -266.568821
Extrapolated:  -266.298843

Fermi level: -3.24534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52515    0.23564
  0   295     -3.41097    0.20993
  0   296     -3.36749    0.19308
  0   297     -3.26255    0.13573

  1   294     -3.63611    0.24508
  1   295     -3.53864    0.23736
  1   296     -3.47711    0.22758
  1   297     -3.36231    0.19077



Forces in eV/Ang:
  0 Cu    0.01547    0.00175    0.04186
  1 Cu   -0.00396   -0.01424    0.03882
  2 Cu   -0.01112    0.00332    0.03838
  3 Cu    0.00096   -0.00498    0.04535
  4 Cu    0.05275   -0.02244   -0.06921
  5 Cu    0.01166   -0.00031   -0.01514
  6 Cu   -0.00871    0.04508    0.03547
  7 Cu   -0.02026    0.00161   -0.00835
  8 Cu    0.00048    0.00608    0.00458
  9 Cu   -0.00392    0.00432   -0.00199
 10 Cu   -0.00577    0.00564    0.00380
 11 Cu   -0.00215    0.00223   -0.00201
 12 Cu   -0.00688    0.00906    0.00077
 13 Cu   -0.00448    0.00772    0.00094
 14 Cu   -0.00925    0.01825    0.00384
 15 Cu   -0.00716    0.01701    0.01403
 16 Cu    0.00567    0.00764    0.02824
 17 Cu   -0.00036    0.00966    0.03146
 18 Cu   -0.00289    0.00164    0.05626
 19 Cu    0.00208    0.01475    0.03852
 20 Cu    0.00568   -0.00569   -0.02678
 21 Cu    0.00275   -0.02106   -0.00267
 22 Cu   -0.00944   -0.00523   -0.05604
 23 Cu   -0.00298    0.00277    0.00271
 24 Cu   -0.00215    0.00404   -0.00094
 25 Cu   -0.00285    0.00530   -0.00087
 26 Cu   -0.00272    0.00433   -0.00100
 27 Cu   -0.00267    0.00758    0.00198
 28 Cu   -0.00482    0.00531   -0.00030
 29 Cu   -0.00769    0.00682    0.00228
 30 Cu   -0.00331   -0.00398    0.06403
 31 Cu    0.00363   -0.00801    0.04095
 32 Cu    0.02875    0.01227   -0.02575
 33 Cu   -0.02106   -0.02332   -0.08376
 34 Cu   -0.00415    0.00398    0.00070
 35 Cu   -0.00558    0.00182   -0.00289
 36 Cu   -0.01334    0.01923   -0.00747
 37 Cu   -0.00968    0.00658   -0.00147
 38 Cu   -0.00164    0.00193    0.05595
 39 Cu   -0.00059    0.00209    0.04980
 40 Cu   -0.00030    0.00158   -0.06493
 41 Cu    0.01603   -0.02431   -0.02657
 42 Cu    0.02554    0.03527   -0.05646
 43 Cu   -0.00188    0.00374    0.00145
 44 Cu   -0.00225    0.00894   -0.00493
 45 Cu   -0.00559    0.01338   -0.00210
 46 Cu   -0.00590    0.01086   -0.00533
 47 Cu   -0.00334    0.01434   -0.00191
 48 H     0.00107   -0.00347   -0.00181
 49 H    -0.00216   -0.00172    0.02326
 50 H     0.00341   -0.00275    0.00205
 51 H     0.00204    0.00158   -0.00166
 52 H     0.04522   -0.21381   -0.02224
 53 H     0.00044    0.00232   -0.00185
 54 H     0.00911   -0.00300   -0.00872
 55 H     0.00130    0.00007   -0.00041
 56 H     0.00190    0.00291   -0.01605
 57 H     0.00024   -0.00084   -0.00392
 58 H     0.00042    0.00025    0.00034
 59 H     0.00178    0.00033   -0.00016
 60 H     0.00183    0.00855   -0.00586
 61 H     0.00126    0.00145   -0.00230
 62 H     0.00056   -0.00211   -0.00443
 63 H     0.00041    0.00104   -0.00264
 64 H     0.00016    0.00017   -0.00138
 65 O    -0.00583    0.00511   -0.01445
 66 O    -0.00242   -0.00205   -0.01725
 67 O     0.00086   -0.00085    0.00055
 68 O    -0.00600    0.00498   -0.02269
 69 O    -0.00035   -0.00033    0.00103
 70 O    -0.00317   -0.00384    0.00746
 71 O    -0.00216   -0.00414    0.00707
 72 O    -0.00093    0.00124   -0.00024

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H  Cu |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179909    1.487420   14.198116    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462852    3.702711   14.170336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737014    1.485708   14.204608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011528    3.707227   14.217281    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319255    4.445705   16.275107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046361    2.203480   16.290206    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.755114    4.448720   16.369126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461282    2.240105   16.320149    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743027    5.920718   14.209736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029510    8.155180   14.189829    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311857    5.927025   14.193084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595359    8.159714   14.186079    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600485    6.680388   16.271924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319025    8.894948   16.285451    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037907    6.680026   16.283745    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310803    1.478227   14.184808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607515    3.707687   14.195425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164490    4.452471   16.287116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591206    2.207729   16.270587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171716    5.929246   14.187489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458182    8.147959   14.188041    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744379    8.901823   16.271010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459310    6.694038   16.286801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179387    8.903532   16.267012    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289385    1.217484   20.046421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.015588    2.065271   19.134450    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872211    2.065917   21.032913    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920322    4.252457   19.995947    ( 0.0000,  0.0000,  0.0000)
  52 H      2.401087    4.180054   17.333792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626354    3.567387   20.094845    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965535    4.669599   19.037217    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523720    1.271893   20.904175    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243438    3.427627   20.336978    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435014    5.901984   20.800570    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723047    6.644578   20.963867    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802967    8.697907   20.049941    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014175    8.823436   19.043990    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596510    7.819472   20.453299    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974939    8.454373   18.979011    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685614    5.589422   20.453044    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603649    7.189071   20.570960    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469298    2.098870   20.010598    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895427    4.209085   19.780946    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097225    8.676744   19.934046    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902855    2.129726   21.246867    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029479    6.777436   21.070077    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823139    8.713153   20.005314    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101638    4.460243   19.992536    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154608    6.400679   20.832666    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:07  -5.21   +inf  -266.300570    2             
iter:   2  05:18:12  -6.68  -4.20  -266.300502    2             
iter:   3  05:19:17  -6.65  -4.25  -266.300470    2             
iter:   4  05:20:22  -6.44  -4.30  -266.300464    2             
iter:   5  05:21:27  -7.06  -4.50  -266.300429    2             
iter:   6  05:22:32  -7.12  -4.72  -266.300423    2             
iter:   7  05:23:37  -6.95  -4.80  -266.300433    2             
iter:   8  05:24:41  -8.27  -5.00  -266.300429    2             

Converged after 8 iterations.

Dipole moment: (29.821876, 27.636624, -1.119095) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.655306
Potential:     +455.795951
External:        +0.000000
XC:            -125.058664
Entropy (-ST):   -0.539956
Local:          +10.887569
--------------------------
Free energy:   -266.570407
Extrapolated:  -266.300429

Fermi level: -3.24523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52511    0.23565
  0   295     -3.41084    0.20993
  0   296     -3.36747    0.19312
  0   297     -3.26243    0.13572

  1   294     -3.63644    0.24510
  1   295     -3.53819    0.23732
  1   296     -3.47693    0.22757
  1   297     -3.36213    0.19074



Forces in eV/Ang:
  0 Cu    0.01538    0.00159    0.04164
  1 Cu   -0.00394   -0.01403    0.03892
  2 Cu   -0.01110    0.00318    0.03828
  3 Cu    0.00080   -0.00484    0.04469
  4 Cu    0.05269   -0.02214   -0.06862
  5 Cu    0.01133    0.00039   -0.01546
  6 Cu   -0.00896    0.04568    0.03455
  7 Cu   -0.02035    0.00195   -0.00823
  8 Cu   -0.00003    0.00804    0.00623
  9 Cu   -0.00416    0.00417    0.00068
 10 Cu   -0.00601    0.00731    0.00523
 11 Cu   -0.00272    0.00238   -0.00098
 12 Cu   -0.00668    0.00625    0.00054
 13 Cu   -0.00544    0.00997    0.00306
 14 Cu   -0.01029    0.01589    0.00524
 15 Cu   -0.00782    0.01705    0.01294
 16 Cu    0.00581    0.00776    0.02828
 17 Cu   -0.00044    0.00941    0.03109
 18 Cu   -0.00278    0.00188    0.05622
 19 Cu    0.00227    0.01451    0.03805
 20 Cu    0.00573   -0.00594   -0.02673
 21 Cu    0.00236   -0.02102   -0.00225
 22 Cu   -0.00919   -0.00517   -0.05581
 23 Cu   -0.00281    0.00154    0.00185
 24 Cu   -0.00204    0.00417   -0.00075
 25 Cu   -0.00269    0.00467   -0.00051
 26 Cu   -0.00283    0.00422   -0.00083
 27 Cu   -0.00319    0.00810    0.00183
 28 Cu   -0.00466    0.00667    0.00017
 29 Cu   -0.00733    0.00717    0.00112
 30 Cu   -0.00325   -0.00411    0.06364
 31 Cu    0.00376   -0.00780    0.04106
 32 Cu    0.02873    0.01253   -0.02572
 33 Cu   -0.02136   -0.02296   -0.08304
 34 Cu   -0.00378    0.00498    0.00112
 35 Cu   -0.00503    0.00146   -0.00149
 36 Cu   -0.01364    0.01708   -0.00757
 37 Cu   -0.00871    0.00881    0.00075
 38 Cu   -0.00186    0.00216    0.05560
 39 Cu   -0.00069    0.00190    0.05009
 40 Cu   -0.00057    0.00121   -0.06526
 41 Cu    0.01592   -0.02499   -0.02683
 42 Cu    0.02535    0.03569   -0.05657
 43 Cu   -0.00256    0.00308    0.00038
 44 Cu   -0.00253    0.00926   -0.00546
 45 Cu   -0.00610    0.01610   -0.00067
 46 Cu   -0.00632    0.00912   -0.00399
 47 Cu   -0.00361    0.01737   -0.00126
 48 H     0.00225   -0.00555   -0.00157
 49 H    -0.00103   -0.00142    0.02335
 50 H     0.00362   -0.00230    0.00124
 51 H     0.00341    0.00155   -0.00337
 52 H     0.04960   -0.21850   -0.02239
 53 H     0.00075    0.00227   -0.00235
 54 H     0.00801   -0.00275   -0.00994
 55 H     0.00079    0.00036   -0.00127
 56 H     0.00220    0.00266   -0.01641
 57 H    -0.00021   -0.00057   -0.00366
 58 H     0.00064   -0.00029    0.00005
 59 H     0.00247    0.00039   -0.00033
 60 H     0.00165    0.00817   -0.00603
 61 H     0.00138    0.00153   -0.00245
 62 H     0.00048   -0.00233   -0.00580
 63 H     0.00034    0.00095   -0.00300
 64 H     0.00028   -0.00017   -0.00136
 65 O    -0.00584    0.00827   -0.01800
 66 O    -0.00481   -0.00316   -0.02077
 67 O     0.00055    0.00073    0.00254
 68 O    -0.00723    0.00594   -0.02726
 69 O    -0.00002   -0.00089    0.00204
 70 O    -0.00445   -0.00531    0.00807
 71 O    -0.00354   -0.00431    0.00984
 72 O    -0.00151    0.00186   -0.00008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |        Cu  H  Cu |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179865    1.487754   14.198356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462587    3.702974   14.170177    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736567    1.486037   14.204920    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011218    3.707365   14.217221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318474    4.446306   16.275106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046070    2.203873   16.290174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754447    4.449590   16.369412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460730    2.241709   16.321412    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742792    5.920840   14.209932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029329    8.155404   14.189825    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311656    5.927257   14.193025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595167    8.159980   14.186037    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600169    6.680847   16.271923    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318665    8.895251   16.285421    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037287    6.680405   16.283841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310573    1.478446   14.184824    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607077    3.707799   14.195204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163286    4.453467   16.286639    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590524    2.208081   16.270522    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171516    5.929435   14.187546    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458022    8.148423   14.187766    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743952    8.902657   16.271034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458872    6.695001   16.286275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179132    8.904318   16.266957    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289316    1.217366   20.046146    ( 0.0000,  0.0000,  0.0000)
  49 H      7.014209    2.065014   19.135612    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872531    2.065463   21.034224    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920403    4.252413   19.997337    ( 0.0000,  0.0000,  0.0000)
  52 H      2.399171    4.171758   17.331933    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626107    3.567391   20.094839    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967102    4.668840   19.036882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523968    1.271606   20.905188    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243628    3.427720   20.337590    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435030    5.902020   20.800096    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723186    6.644804   20.963985    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802992    8.698006   20.049942    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014316    8.824503   19.044143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596585    7.819428   20.453215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975017    8.454146   18.978806    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685708    5.589559   20.453494    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603763    7.189271   20.570859    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469047    2.098805   20.010636    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895327    4.209038   19.781589    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097275    8.676680   19.933882    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902967    2.129598   21.247351    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029658    6.777450   21.070048    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823107    8.713251   20.005532    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101619    4.460014   19.992754    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154758    6.400983   20.832730    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:25  -4.91   +inf  -266.303046    2             
iter:   2  05:27:30  -6.10  -3.96  -266.302748    2             
iter:   3  05:28:35  -6.71  -4.04  -266.302572    2             
iter:   4  05:29:40  -5.42  -4.23  -266.302619    2             
iter:   5  05:30:44  -6.25  -4.44  -266.302421    2             
iter:   6  05:31:49  -6.54  -4.67  -266.302425    2             
iter:   7  05:32:54  -7.65  -4.81  -266.302419    2             

Converged after 7 iterations.

Dipole moment: (29.847099, 27.545487, -1.118471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.646630
Potential:     +455.788040
External:        +0.000000
XC:            -125.061423
Entropy (-ST):   -0.539955
Local:          +10.887572
--------------------------
Free energy:   -266.572397
Extrapolated:  -266.302419

Fermi level: -3.24472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52456    0.23565
  0   295     -3.41030    0.20992
  0   296     -3.36706    0.19316
  0   297     -3.26190    0.13571

  1   294     -3.63629    0.24512
  1   295     -3.53722    0.23727
  1   296     -3.47651    0.22759
  1   297     -3.36151    0.19069



Forces in eV/Ang:
  0 Cu    0.01545    0.00172    0.04191
  1 Cu   -0.00399   -0.01425    0.03876
  2 Cu   -0.01108    0.00332    0.03839
  3 Cu    0.00100   -0.00509    0.04522
  4 Cu    0.05252   -0.02248   -0.06874
  5 Cu    0.01140    0.00072   -0.01587
  6 Cu   -0.00947    0.04541    0.03410
  7 Cu   -0.02106    0.00184   -0.00744
  8 Cu   -0.00009    0.00692    0.00494
  9 Cu   -0.00385    0.00452   -0.00099
 10 Cu   -0.00518    0.00642    0.00394
 11 Cu   -0.00207    0.00241   -0.00124
 12 Cu   -0.00643    0.00732    0.00030
 13 Cu   -0.00540    0.00921    0.00058
 14 Cu   -0.01092    0.02020    0.00527
 15 Cu   -0.00682    0.01504    0.01105
 16 Cu    0.00574    0.00792    0.02826
 17 Cu   -0.00047    0.00953    0.03148
 18 Cu   -0.00289    0.00187    0.05624
 19 Cu    0.00220    0.01470    0.03856
 20 Cu    0.00537   -0.00567   -0.02687
 21 Cu    0.00201   -0.02034   -0.00187
 22 Cu   -0.00939   -0.00429   -0.05633
 23 Cu   -0.00285    0.00279    0.00180
 24 Cu   -0.00228    0.00388   -0.00107
 25 Cu   -0.00318    0.00551   -0.00065
 26 Cu   -0.00270    0.00426   -0.00128
 27 Cu   -0.00268    0.00816    0.00288
 28 Cu   -0.00514    0.00528   -0.00056
 29 Cu   -0.00762    0.00765    0.00294
 30 Cu   -0.00333   -0.00422    0.06394
 31 Cu    0.00363   -0.00796    0.04101
 32 Cu    0.02883    0.01262   -0.02534
 33 Cu   -0.02141   -0.02341   -0.08359
 34 Cu   -0.00438    0.00405    0.00051
 35 Cu   -0.00556    0.00177   -0.00209
 36 Cu   -0.01110    0.02147   -0.00676
 37 Cu   -0.00952    0.00782   -0.00295
 38 Cu   -0.00169    0.00220    0.05588
 39 Cu   -0.00058    0.00184    0.04975
 40 Cu   -0.00083    0.00119   -0.06484
 41 Cu    0.01620   -0.02507   -0.02603
 42 Cu    0.02549    0.03660   -0.05686
 43 Cu   -0.00176    0.00423    0.00021
 44 Cu   -0.00228    0.00867   -0.00480
 45 Cu   -0.00577    0.01403   -0.00140
 46 Cu   -0.00583    0.00810   -0.00172
 47 Cu   -0.00321    0.01524   -0.00181
 48 H     0.00010   -0.00241   -0.00201
 49 H    -0.01154   -0.00247    0.00637
 50 H     0.00112   -0.00201    0.00227
 51 H     0.00291    0.00194   -0.00333
 52 H     0.05224   -0.22685   -0.02364
 53 H    -0.00132   -0.00085   -0.00223
 54 H     0.01018   -0.00520   -0.00116
 55 H    -0.00077   -0.00240   -0.00229
 56 H     0.00263    0.00225   -0.01644
 57 H    -0.00089    0.00002   -0.00391
 58 H     0.00087   -0.00072   -0.00037
 59 H     0.00043    0.00005   -0.00033
 60 H    -0.00018    0.00758    0.00311
 61 H     0.00133    0.00116   -0.00250
 62 H     0.00112   -0.00200   -0.00300
 63 H     0.00076    0.00201   -0.00301
 64 H    -0.00024    0.00056   -0.00214
 65 O     0.00545    0.00431    0.00063
 66 O    -0.00398   -0.00135   -0.02209
 67 O    -0.00076    0.00105   -0.00127
 68 O    -0.00331    0.00833   -0.02697
 69 O     0.00062   -0.00186    0.00105
 70 O    -0.00001   -0.00470   -0.00234
 71 O    -0.00249    0.00287   -0.00035
 72 O    -0.00187   -0.00015   -0.00102

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |        Cu  H  Cu |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179807    1.488186   14.198674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462256    3.703284   14.169994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736019    1.486462   14.205327    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010838    3.707526   14.217163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317525    4.446994   16.275098    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045699    2.204373   16.290110    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753576    4.450764   16.369797    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460061    2.243586   16.322878    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742507    5.920999   14.210135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029102    8.155675   14.189812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311400    5.927559   14.192949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594933    8.160309   14.185973    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599775    6.681425   16.271938    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318217    8.895616   16.285378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036530    6.680899   16.283985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310283    1.478706   14.184828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606537    3.707931   14.194951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161835    4.454812   16.286037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589682    2.208524   16.270406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171272    5.929682   14.187578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457822    8.148993   14.187426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743416    8.903722   16.271059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458329    6.696083   16.285727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178822    8.905328   16.266883    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289224    1.217185   20.045803    ( 0.0000,  0.0000,  0.0000)
  49 H      7.012439    2.064679   19.136990    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872922    2.064902   21.035892    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920538    4.252359   19.999076    ( 0.0000,  0.0000,  0.0000)
  52 H      2.396786    4.161447   17.329618    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625781    3.567370   20.094817    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969069    4.667865   19.036489    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524254    1.271232   20.906464    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243871    3.427842   20.338422    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435038    5.902065   20.799494    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723371    6.645066   20.964110    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803026    8.698133   20.049933    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014480    8.825834   19.044380    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596687    7.819373   20.453097    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975120    8.453855   18.978536    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685827    5.589744   20.454072    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603906    7.189532   20.570719    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468849    2.098788   20.010712    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895177    4.208926   19.782319    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097312    8.676625   19.933677    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903098    2.129500   21.247819    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029891    6.777444   21.070034    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823078    8.713307   20.005734    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101538    4.459803   19.993009    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154941    6.401364   20.832789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:29  -4.86   +inf  -266.305235    3             
iter:   2  05:36:34  -6.28  -4.01  -266.305094    2             
iter:   3  05:37:39  -6.25  -4.07  -266.305043    2             
iter:   4  05:38:43  -6.34  -4.12  -266.305014    2             
iter:   5  05:39:48  -6.58  -4.28  -266.304947    2             
iter:   6  05:40:53  -6.86  -4.53  -266.304946    2             
iter:   7  05:41:58  -6.78  -4.61  -266.304955    2             
iter:   8  05:43:03  -7.90  -4.82  -266.304949    2             

Converged after 8 iterations.

Dipole moment: (29.878300, 27.432428, -1.118047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.635019
Potential:     +455.777818
External:        +0.000000
XC:            -125.065271
Entropy (-ST):   -0.539955
Local:          +10.887501
--------------------------
Free energy:   -266.574927
Extrapolated:  -266.304949

Fermi level: -3.24430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52420    0.23566
  0   295     -3.40985    0.20991
  0   296     -3.36677    0.19322
  0   297     -3.26147    0.13571

  1   294     -3.63651    0.24515
  1   295     -3.53626    0.23720
  1   296     -3.47601    0.22757
  1   297     -3.36097    0.19064



Forces in eV/Ang:
  0 Cu    0.01540    0.00138    0.04200
  1 Cu   -0.00393   -0.01416    0.03907
  2 Cu   -0.01103    0.00303    0.03853
  3 Cu    0.00088   -0.00511    0.04475
  4 Cu    0.05237   -0.02229   -0.06791
  5 Cu    0.01094    0.00166   -0.01602
  6 Cu   -0.00981    0.04607    0.03282
  7 Cu   -0.02131    0.00218   -0.00716
  8 Cu   -0.00085    0.00883    0.00603
  9 Cu   -0.00451    0.00429    0.00210
 10 Cu   -0.00547    0.00779    0.00450
 11 Cu   -0.00269    0.00272   -0.00043
 12 Cu   -0.00571    0.00423    0.00010
 13 Cu   -0.00676    0.01159    0.00398
 14 Cu   -0.01254    0.01498    0.00649
 15 Cu   -0.00839    0.01696    0.01136
 16 Cu    0.00587    0.00811    0.02858
 17 Cu   -0.00061    0.00941    0.03141
 18 Cu   -0.00273    0.00228    0.05641
 19 Cu    0.00243    0.01461    0.03831
 20 Cu    0.00544   -0.00580   -0.02689
 21 Cu    0.00155   -0.02016   -0.00149
 22 Cu   -0.00908   -0.00408   -0.05592
 23 Cu   -0.00284    0.00175    0.00064
 24 Cu   -0.00226    0.00446   -0.00108
 25 Cu   -0.00246    0.00466   -0.00021
 26 Cu   -0.00258    0.00431   -0.00115
 27 Cu   -0.00370    0.00941    0.00172
 28 Cu   -0.00460    0.00760    0.00006
 29 Cu   -0.00630    0.00857    0.00030
 30 Cu   -0.00333   -0.00449    0.06363
 31 Cu    0.00369   -0.00788    0.04142
 32 Cu    0.02886    0.01289   -0.02519
 33 Cu   -0.02187   -0.02307   -0.08249
 34 Cu   -0.00373    0.00503    0.00082
 35 Cu   -0.00462    0.00152   -0.00094
 36 Cu   -0.01093    0.01603   -0.00652
 37 Cu   -0.00739    0.01053    0.00149
 38 Cu   -0.00195    0.00263    0.05575
 39 Cu   -0.00065    0.00177    0.05036
 40 Cu   -0.00122    0.00091   -0.06524
 41 Cu    0.01603   -0.02572   -0.02636
 42 Cu    0.02513    0.03726   -0.05711
 43 Cu   -0.00288    0.00382   -0.00133
 44 Cu   -0.00280    0.00916   -0.00503
 45 Cu   -0.00655    0.01692   -0.00056
 46 Cu   -0.00678    0.00865   -0.00238
 47 Cu   -0.00373    0.01868   -0.00109
 48 H    -0.00278    0.00257   -0.00252
 49 H    -0.01891   -0.00275   -0.00974
 50 H    -0.00108   -0.00102    0.00128
 51 H     0.00075    0.00189   -0.00466
 52 H     0.05783   -0.23445   -0.02465
 53 H    -0.00260   -0.00331   -0.00254
 54 H     0.01035   -0.00714    0.00721
 55 H    -0.00257   -0.00467   -0.00485
 56 H     0.00262    0.00241   -0.01851
 57 H    -0.00150   -0.00008   -0.00348
 58 H     0.00121   -0.00131   -0.00051
 59 H    -0.00195   -0.00001   -0.00007
 60 H    -0.00149    0.00661    0.00939
 61 H     0.00091    0.00100   -0.00181
 62 H     0.00171   -0.00040    0.00145
 63 H     0.00090    0.00233   -0.00356
 64 H    -0.00099    0.00100   -0.00251
 65 O     0.01970   -0.00071    0.01694
 66 O    -0.00195   -0.00250   -0.02486
 67 O    -0.00206    0.00163   -0.00600
 68 O    -0.00014    0.01164   -0.02894
 69 O     0.00079   -0.00176    0.00188
 70 O     0.00372   -0.00387   -0.00917
 71 O    -0.00294    0.00750   -0.00936
 72 O    -0.00176   -0.00170   -0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.179721    1.488763   14.199100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461840    3.703642   14.169837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735350    1.487022   14.205853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010367    3.707720   14.217124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316394    4.447725   16.275080    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045214    2.205033   16.290069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752446    4.452185   16.370313    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459230    2.245809   16.324583    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742162    5.921183   14.210321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028824    8.156009   14.189789    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311092    5.927924   14.192863    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594651    8.160710   14.185888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599271    6.682159   16.271948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317678    8.896092   16.285331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035643    6.681537   16.284138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309936    1.479029   14.184820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605901    3.708083   14.194683    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160102    4.456453   16.285299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588698    2.209116   16.270310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170959    5.929986   14.187553    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457569    8.149692   14.187008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742741    8.905101   16.271103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457653    6.697311   16.285140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178442    8.906652   16.266800    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289052    1.217022   20.045374    ( 0.0000,  0.0000,  0.0000)
  49 H      7.010081    2.064250   19.138332    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873359    2.064231   21.037967    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920697    4.252289   20.001213    ( 0.0000,  0.0000,  0.0000)
  52 H      2.393877    4.148838   17.326762    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625336    3.567279   20.094771    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971511    4.666600   19.036176    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524557    1.270715   20.908017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244173    3.427996   20.339497    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435027    5.902117   20.798749    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723617    6.645361   20.964243    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803027    8.698293   20.049919    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014649    8.827455   19.044826    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596812    7.819301   20.452951    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975265    8.453518   18.978272    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685976    5.589990   20.454798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604071    7.189874   20.570527    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468964    2.098732   20.011122    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895009    4.208716   19.783128    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097313    8.676589   19.933340    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903311    2.129490   21.248265    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030191    6.777418   21.070052    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823120    8.713335   20.005795    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101378    4.459691   19.993146    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155166    6.401810   20.832861    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:47  -4.60   +inf  -266.308942    2             
iter:   2  05:45:52  -5.99  -3.88  -266.308564    2             
iter:   3  05:46:57  -6.46  -3.98  -266.308365    2             
iter:   4  05:48:02  -5.26  -4.05  -266.308457    2             
iter:   5  05:49:07  -6.37  -4.24  -266.308187    2             
iter:   6  05:50:12  -6.37  -4.44  -266.308132    2             
iter:   7  05:51:17  -6.53  -4.56  -266.308160    2             
iter:   8  05:52:21  -7.46  -4.73  -266.308142    2             

Converged after 8 iterations.

Dipole moment: (29.916338, 27.283796, -1.116520) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.619592
Potential:     +455.763189
External:        +0.000000
XC:            -125.069112
Entropy (-ST):   -0.539963
Local:          +10.887355
--------------------------
Free energy:   -266.578124
Extrapolated:  -266.308142

Fermi level: -3.24355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52348    0.23566
  0   295     -3.40904    0.20989
  0   296     -3.36618    0.19329
  0   297     -3.26069    0.13569

  1   294     -3.63625    0.24517
  1   295     -3.53488    0.23713
  1   296     -3.47540    0.22760
  1   297     -3.36003    0.19055



Forces in eV/Ang:
  0 Cu    0.01545    0.00162    0.04093
  1 Cu   -0.00408   -0.01430    0.03762
  2 Cu   -0.01104    0.00327    0.03744
  3 Cu    0.00109   -0.00525    0.04433
  4 Cu    0.05224   -0.02235   -0.06928
  5 Cu    0.01076    0.00215   -0.01791
  6 Cu   -0.01026    0.04616    0.03140
  7 Cu   -0.02233    0.00236   -0.00700
  8 Cu   -0.00190    0.00795    0.00373
  9 Cu   -0.00430    0.00587    0.00233
 10 Cu   -0.00381    0.00735    0.00226
 11 Cu   -0.00205    0.00376   -0.00056
 12 Cu   -0.00606    0.00526   -0.00041
 13 Cu   -0.00909    0.01315    0.00442
 14 Cu   -0.01481    0.01217    0.00561
 15 Cu   -0.00874    0.02093    0.01466
 16 Cu    0.00589    0.00819    0.02738
 17 Cu   -0.00069    0.00951    0.03055
 18 Cu   -0.00297    0.00202    0.05511
 19 Cu    0.00246    0.01487    0.03739
 20 Cu    0.00520   -0.00548   -0.02824
 21 Cu    0.00139   -0.01982   -0.00186
 22 Cu   -0.00950   -0.00347   -0.05739
 23 Cu   -0.00311    0.00372    0.00047
 24 Cu   -0.00293    0.00382   -0.00132
 25 Cu   -0.00321    0.00530   -0.00018
 26 Cu   -0.00215    0.00406   -0.00172
 27 Cu   -0.00570    0.01117   -0.00093
 28 Cu   -0.00530    0.00635   -0.00080
 29 Cu   -0.00470    0.01037   -0.00143
 30 Cu   -0.00335   -0.00478    0.06261
 31 Cu    0.00367   -0.00795    0.04014
 32 Cu    0.02924    0.01332   -0.02557
 33 Cu   -0.02241   -0.02331   -0.08458
 34 Cu   -0.00467    0.00427   -0.00039
 35 Cu   -0.00581    0.00279   -0.00219
 36 Cu   -0.00815    0.01304   -0.00574
 37 Cu   -0.00562    0.01240    0.00206
 38 Cu   -0.00172    0.00242    0.05501
 39 Cu   -0.00060    0.00174    0.04845
 40 Cu   -0.00159    0.00098   -0.06527
 41 Cu    0.01606   -0.02563   -0.02605
 42 Cu    0.02502    0.03818   -0.05827
 43 Cu   -0.00211    0.00593   -0.00245
 44 Cu   -0.00288    0.00692   -0.00412
 45 Cu   -0.00626    0.01504   -0.00274
 46 Cu   -0.00658    0.01132   -0.00554
 47 Cu   -0.00375    0.01686   -0.00191
 48 H    -0.00057    0.00059   -0.00213
 49 H    -0.01116   -0.00162    0.00384
 50 H     0.00079   -0.00037   -0.00053
 51 H    -0.00032    0.00203   -0.00655
 52 H     0.06275   -0.24422   -0.02602
 53 H    -0.00078   -0.00050   -0.00338
 54 H     0.00869   -0.00569    0.00136
 55 H    -0.00230   -0.00255   -0.00604
 56 H     0.00268    0.00276   -0.02142
 57 H    -0.00165   -0.00076   -0.00341
 58 H     0.00170   -0.00176   -0.00055
 59 H    -0.00088   -0.00017   -0.00029
 60 H    -0.00016    0.00714    0.00251
 61 H     0.00079    0.00128   -0.00153
 62 H     0.00168   -0.00023    0.00059
 63 H     0.00052    0.00184   -0.00483
 64 H    -0.00086    0.00006   -0.00270
 65 O     0.01068    0.00045    0.00036
 66 O    -0.00165   -0.00267   -0.02502
 67 O    -0.00185    0.00145   -0.00437
 68 O    -0.00361    0.00940   -0.02990
 69 O     0.00067   -0.00062    0.00242
 70 O     0.00050   -0.00424   -0.00006
 71 O    -0.00350    0.00284   -0.00176
 72 O    -0.00227   -0.00092    0.00080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.179576    1.489502   14.199610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461318    3.704095   14.169716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734563    1.487742   14.206485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009791    3.707979   14.217106    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315018    4.448533   16.275035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044537    2.205928   16.290060    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750935    4.453859   16.370979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458190    2.248566   16.326669    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741738    5.921443   14.210483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028466    8.156409   14.189748    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310703    5.928382   14.192762    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594321    8.161196   14.185761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598582    6.683129   16.271891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317010    8.896678   16.285260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034624    6.682401   16.284262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309500    1.479412   14.184769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605112    3.708288   14.194367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158069    4.458407   16.284405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587573    2.209938   16.270254    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170572    5.930410   14.187428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457246    8.150501   14.186513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741895    8.906840   16.271123    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456811    6.698787   16.284432    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177973    8.908335   16.266690    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288826    1.216834   20.044838    ( 0.0000,  0.0000,  0.0000)
  49 H      7.007139    2.063725   19.139940    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873899    2.063428   21.040548    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920862    4.252196   20.003849    ( 0.0000,  0.0000,  0.0000)
  52 H      2.390286    4.133232   17.323180    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624776    3.567159   20.094678    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974539    4.664988   19.035828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524892    1.270058   20.909923    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244551    3.428199   20.340859    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434990    5.902163   20.797816    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723955    6.645692   20.964385    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803011    8.698493   20.049892    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014857    8.829467   19.045385    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596965    7.819211   20.452776    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975461    8.453128   18.977993    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686156    5.590306   20.455701    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604270    7.190304   20.570264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469268    2.098651   20.011587    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894825    4.208374   19.784074    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097271    8.676575   19.932869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903558    2.129528   21.248700    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030577    6.777392   21.070120    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823179    8.713320   20.005887    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101101    4.459599   19.993309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155439    6.402366   20.832971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:05  -4.43   +inf  -266.314640    2             
iter:   2  05:55:10  -5.21  -3.56  -266.313594    2             
iter:   3  05:56:15  -6.04  -3.61  -266.312530    2             
iter:   4  05:57:20  -5.39  -3.98  -266.312403    2             
iter:   5  05:58:25  -6.23  -4.14  -266.312244    2             
iter:   6  05:59:30  -6.51  -4.32  -266.312219    2             
iter:   7  06:00:34  -6.28  -4.47  -266.312231    2             
iter:   8  06:01:39  -7.41  -4.66  -266.312231    2             

Converged after 8 iterations.

Dipole moment: (29.961811, 27.096347, -1.115783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.608329
Potential:     +455.752357
External:        +0.000000
XC:            -125.073363
Entropy (-ST):   -0.539953
Local:          +10.887080
--------------------------
Free energy:   -266.582207
Extrapolated:  -266.312231

Fermi level: -3.24230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52225    0.23566
  0   295     -3.40779    0.20989
  0   296     -3.36509    0.19336
  0   297     -3.25942    0.13568

  1   294     -3.63611    0.24522
  1   295     -3.53279    0.23702
  1   296     -3.47402    0.22757
  1   297     -3.35858    0.19046



Forces in eV/Ang:
  0 Cu    0.01542    0.00104    0.04305
  1 Cu   -0.00396   -0.01466    0.03959
  2 Cu   -0.01079    0.00277    0.03920
  3 Cu    0.00111   -0.00582    0.04453
  4 Cu    0.05210   -0.02248   -0.06676
  5 Cu    0.01070    0.00272   -0.01635
  6 Cu   -0.01146    0.04685    0.03004
  7 Cu   -0.02303    0.00165   -0.00541
  8 Cu   -0.00155    0.00712    0.00409
  9 Cu   -0.00390    0.00683    0.00192
 10 Cu   -0.00448    0.00559    0.00214
 11 Cu   -0.00336    0.00508   -0.00052
 12 Cu   -0.00553    0.00652    0.00014
 13 Cu   -0.00732    0.01204    0.00612
 14 Cu   -0.01309    0.01626    0.00798
 15 Cu   -0.00865    0.01655    0.01000
 16 Cu    0.00579    0.00862    0.02917
 17 Cu   -0.00093    0.00971    0.03225
 18 Cu   -0.00255    0.00291    0.05695
 19 Cu    0.00257    0.01501    0.03918
 20 Cu    0.00462   -0.00539   -0.02638
 21 Cu    0.00033   -0.01819   -0.00001
 22 Cu   -0.00931   -0.00192   -0.05596
 23 Cu   -0.00276    0.00346    0.00186
 24 Cu   -0.00298    0.00398   -0.00044
 25 Cu   -0.00257    0.00591    0.00122
 26 Cu   -0.00271    0.00345   -0.00056
 27 Cu   -0.00371    0.01129    0.00104
 28 Cu   -0.00506    0.00738    0.00001
 29 Cu   -0.00658    0.00989   -0.00135
 30 Cu   -0.00356   -0.00485    0.06406
 31 Cu    0.00350   -0.00832    0.04204
 32 Cu    0.02900    0.01252   -0.02449
 33 Cu   -0.02247   -0.02322   -0.08180
 34 Cu   -0.00422    0.00354    0.00068
 35 Cu   -0.00429    0.00349   -0.00152
 36 Cu   -0.00753    0.01708   -0.00483
 37 Cu   -0.00764    0.01091    0.00484
 38 Cu   -0.00200    0.00330    0.05586
 39 Cu   -0.00044    0.00188    0.05135
 40 Cu   -0.00194    0.00094   -0.06505
 41 Cu    0.01632   -0.02645   -0.02510
 42 Cu    0.02520    0.04003   -0.05784
 43 Cu   -0.00293    0.00615   -0.00083
 44 Cu   -0.00226    0.00819   -0.00271
 45 Cu   -0.00684    0.01320   -0.00144
 46 Cu   -0.00654    0.01102   -0.00182
 47 Cu   -0.00356    0.01519   -0.00151
 48 H     0.00391   -0.00429   -0.00210
 49 H    -0.00105   -0.00060    0.02570
 50 H     0.00336   -0.00017   -0.00143
 51 H     0.00158    0.00248   -0.00830
 52 H     0.06996   -0.25601   -0.02813
 53 H     0.00104    0.00315   -0.00414
 54 H     0.00827   -0.00360   -0.00890
 55 H    -0.00096    0.00096   -0.00625
 56 H     0.00334    0.00235   -0.02417
 57 H    -0.00170   -0.00090   -0.00403
 58 H     0.00222   -0.00183   -0.00060
 59 H     0.00110   -0.00075   -0.00093
 60 H     0.00142    0.00881   -0.00550
 61 H     0.00103    0.00177   -0.00200
 62 H     0.00128   -0.00169   -0.00527
 63 H     0.00016    0.00147   -0.00630
 64 H    -0.00031   -0.00119   -0.00335
 65 O    -0.00673    0.00549   -0.02264
 66 O    -0.00383    0.00068   -0.02642
 67 O    -0.00059    0.00024    0.00136
 68 O    -0.00755    0.00460   -0.02954
 69 O     0.00076   -0.00022    0.00120
 70 O    -0.00400   -0.00439    0.00833
 71 O    -0.00323   -0.00193    0.00825
 72 O    -0.00342   -0.00041    0.00037

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.179371    1.490406   14.200227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460687    3.704680   14.169624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733622    1.488603   14.207240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009058    3.708343   14.217117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313370    4.449460   16.274974    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043689    2.207060   16.290124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749033    4.455924   16.371876    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456914    2.251830   16.329081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741230    5.921782   14.210649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028015    8.156888   14.189711    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310236    5.928961   14.192680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593921    8.161766   14.185618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597731    6.684373   16.271805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316200    8.897416   16.285180    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033405    6.683509   16.284358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308974    1.479844   14.184693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604188    3.708571   14.194014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155701    4.460822   16.283356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586236    2.210982   16.270310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170080    5.930974   14.187230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456859    8.151467   14.185965    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740840    8.908946   16.271152    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455780    6.700541   16.283679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177408    8.910387   16.266559    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288648    1.216494   20.044177    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003763    2.063113   19.142411    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874629    2.062469   21.043723    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921081    4.252082   20.007061    ( 0.0000,  0.0000,  0.0000)
  52 H      2.385934    4.114086   17.318706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624121    3.567098   20.094514    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978257    4.663015   19.035178    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525303    1.269323   20.912267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245033    3.428443   20.342538    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434923    5.902201   20.796645    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724414    6.646070   20.964538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803024    8.698727   20.049835    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015151    8.831981   19.045877    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597157    7.819110   20.452556    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975707    8.452637   18.977549    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686361    5.590692   20.456793    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604524    7.190810   20.569900    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469346    2.098666   20.011538    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894567    4.207957   19.785194    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097214    8.676554   19.932387    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903753    2.129491   21.249178    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031070    6.777378   21.070215    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823144    8.713258   20.006224    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100696    4.459406   19.993758    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155745    6.403069   20.833112    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:16  -4.20   +inf  -266.319899    3             
iter:   2  06:06:20  -5.62  -3.67  -266.318528    3             
iter:   3  06:07:25  -5.58  -3.81  -266.317811    2             
iter:   4  06:08:30  -5.33  -3.82  -266.317699    2             
iter:   5  06:09:35  -5.94  -3.98  -266.317542    2             
iter:   6  06:10:40  -6.36  -4.22  -266.317430    2             
iter:   7  06:11:45  -5.78  -4.32  -266.317435    2             
iter:   8  06:12:50  -7.05  -4.51  -266.317429    2             
iter:   9  06:13:55  -6.26  -4.58  -266.317352    2             
iter:  10  06:14:59  -7.61  -4.84  -266.317350    2             

Converged after 10 iterations.

Dipole moment: (30.011861, 26.866012, -1.113800) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.592248
Potential:     +455.737742
External:        +0.000000
XC:            -125.080369
Entropy (-ST):   -0.539959
Local:          +10.887504
--------------------------
Free energy:   -266.587329
Extrapolated:  -266.317350

Fermi level: -3.24116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52122    0.23568
  0   295     -3.40655    0.20985
  0   296     -3.36423    0.19348
  0   297     -3.25826    0.13566

  1   294     -3.63589    0.24526
  1   295     -3.53075    0.23691
  1   296     -3.47301    0.22760
  1   297     -3.35718    0.19034



Forces in eV/Ang:
  0 Cu    0.01553    0.00205    0.04155
  1 Cu   -0.00417   -0.01436    0.03806
  2 Cu   -0.01082    0.00381    0.03782
  3 Cu    0.00130   -0.00542    0.04386
  4 Cu    0.05170   -0.02245   -0.06760
  5 Cu    0.01032    0.00489   -0.01831
  6 Cu   -0.01220    0.04706    0.02802
  7 Cu   -0.02440    0.00313   -0.00504
  8 Cu   -0.00336    0.00724    0.00156
  9 Cu   -0.00366    0.00878    0.00315
 10 Cu   -0.00270    0.00638   -0.00047
 11 Cu   -0.00287    0.00583   -0.00050
 12 Cu   -0.00709    0.00816    0.00005
 13 Cu   -0.00984    0.01516    0.00764
 14 Cu   -0.01413    0.00969    0.00668
 15 Cu   -0.01015    0.02350    0.01569
 16 Cu    0.00582    0.00800    0.02783
 17 Cu   -0.00111    0.00929    0.03078
 18 Cu   -0.00277    0.00195    0.05540
 19 Cu    0.00270    0.01476    0.03767
 20 Cu    0.00427   -0.00492   -0.02800
 21 Cu   -0.00011   -0.01891   -0.00038
 22 Cu   -0.00979   -0.00234   -0.05759
 23 Cu   -0.00344    0.00438    0.00284
 24 Cu   -0.00390    0.00461   -0.00012
 25 Cu   -0.00356    0.00531    0.00179
 26 Cu   -0.00236    0.00446   -0.00038
 27 Cu   -0.00632    0.01351   -0.00124
 28 Cu   -0.00592    0.00802   -0.00045
 29 Cu   -0.00536    0.01130   -0.00328
 30 Cu   -0.00361   -0.00446    0.06257
 31 Cu    0.00357   -0.00796    0.04068
 32 Cu    0.02946    0.01425   -0.02471
 33 Cu   -0.02307   -0.02339   -0.08346
 34 Cu   -0.00517    0.00451    0.00099
 35 Cu   -0.00618    0.00416   -0.00281
 36 Cu   -0.00714    0.01025   -0.00345
 37 Cu   -0.00608    0.01450    0.00518
 38 Cu   -0.00180    0.00240    0.05473
 39 Cu   -0.00037    0.00133    0.04919
 40 Cu   -0.00244    0.00129   -0.06554
 41 Cu    0.01625   -0.02632   -0.02505
 42 Cu    0.02506    0.03992   -0.05928
 43 Cu   -0.00232    0.00747   -0.00114
 44 Cu   -0.00265    0.00664   -0.00158
 45 Cu   -0.00647    0.01185   -0.00159
 46 Cu   -0.00670    0.01594   -0.00626
 47 Cu   -0.00456    0.01396   -0.00128
 48 H     0.00211    0.00032   -0.00306
 49 H    -0.00939   -0.00088    0.00333
 50 H    -0.00056    0.00122   -0.00457
 51 H     0.00161    0.00246   -0.01285
 52 H     0.07836   -0.26588   -0.02879
 53 H     0.00067    0.00098   -0.00388
 54 H     0.00654   -0.00339   -0.00060
 55 H    -0.00244   -0.00063   -0.01116
 56 H     0.00287    0.00284   -0.02993
 57 H    -0.00190   -0.00011   -0.00281
 58 H     0.00199   -0.00162   -0.00031
 59 H    -0.00128   -0.00122   -0.00057
 60 H    -0.00056    0.00593    0.00385
 61 H     0.00042    0.00183   -0.00134
 62 H     0.00132   -0.00063   -0.00381
 63 H     0.00003    0.00121   -0.00838
 64 H    -0.00079   -0.00206   -0.00353
 65 O     0.01073    0.00034    0.00443
 66 O    -0.00564    0.00058   -0.02638
 67 O    -0.00131    0.00086    0.00021
 68 O    -0.00286    0.00798   -0.02931
 69 O     0.00131   -0.00156    0.00122
 70 O     0.00000   -0.00204   -0.00290
 71 O    -0.00244    0.00174   -0.00184
 72 O    -0.00359   -0.00147    0.00153

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.179035    1.491524   14.200901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459925    3.705488   14.169604    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732539    1.489669   14.208075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008139    3.708862   14.217166    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311321    4.450589   16.274888    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042551    2.208585   16.290320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746605    4.458282   16.373025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455297    2.255965   16.332092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740595    5.922251   14.210848    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027416    8.157486   14.189689    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309640    5.929672   14.192636    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593444    8.162473   14.185457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596590    6.686031   16.271605    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315185    8.898362   16.285076    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031971    6.684973   16.284360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308308    1.480368   14.184590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603034    3.708974   14.193575    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152910    4.463615   16.282151    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584679    2.212413   16.270516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169473    5.931755   14.186927    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456380    8.152582   14.185387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739529    8.911484   16.271192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454505    6.702802   16.282730    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176692    8.912867   16.266410    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288469    1.216104   20.043322    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999547    2.062382   19.145289    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875487    2.061340   21.047605    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921369    4.251929   20.010928    ( 0.0000,  0.0000,  0.0000)
  52 H      2.380640    4.090411   17.313065    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623322    3.567041   20.094271    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982838    4.660568   19.034398    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525773    1.268426   20.915069    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245632    3.428752   20.344519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434814    5.902254   20.795197    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725025    6.646520   20.964715    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803001    8.698996   20.049750    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015497    8.835064   19.046582    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597382    7.818995   20.452299    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976018    8.452050   18.976939    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686594    5.591164   20.458092    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604839    7.191395   20.569401    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469675    2.098640   20.011692    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894160    4.207431   19.786604    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097114    8.676544   19.931852    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904042    2.129446   21.249787    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031722    6.777337   21.070342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823117    8.713215   20.006524    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100147    4.459195   19.994259    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156098    6.403939   20.833331    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:43  -4.10   +inf  -266.326494    3             
iter:   2  06:17:48  -5.29  -3.56  -266.325273    2             
iter:   3  06:18:53  -5.96  -3.60  -266.324599    2             
iter:   4  06:19:58  -5.31  -3.79  -266.324343    3             
iter:   5  06:21:03  -5.81  -3.97  -266.324018    2             
iter:   6  06:22:07  -6.38  -4.17  -266.324000    2             
iter:   7  06:23:12  -6.19  -4.26  -266.324011    2             
iter:   8  06:24:17  -7.13  -4.50  -266.323998    2             
iter:   9  06:25:22  -6.82  -4.56  -266.323951    2             
iter:  10  06:26:27  -7.63  -4.72  -266.323950    2             

Converged after 10 iterations.

Dipole moment: (30.071931, 26.583325, -1.112354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.580399
Potential:     +455.726499
External:        +0.000000
XC:            -125.087457
Entropy (-ST):   -0.539956
Local:          +10.887385
--------------------------
Free energy:   -266.593928
Extrapolated:  -266.323950

Fermi level: -3.23975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51989    0.23569
  0   295     -3.40504    0.20982
  0   296     -3.36310    0.19361
  0   297     -3.25684    0.13565

  1   294     -3.63581    0.24533
  1   295     -3.52818    0.23677
  1   296     -3.47164    0.22761
  1   297     -3.35546    0.19020



Forces in eV/Ang:
  0 Cu    0.01538    0.00289    0.04203
  1 Cu   -0.00438   -0.01402    0.03849
  2 Cu   -0.01068    0.00467    0.03824
  3 Cu    0.00139   -0.00518    0.04448
  4 Cu    0.05116   -0.02228   -0.06620
  5 Cu    0.00983    0.00721   -0.01858
  6 Cu   -0.01332    0.04758    0.02653
  7 Cu   -0.02569    0.00446   -0.00360
  8 Cu   -0.00387    0.00710    0.00057
  9 Cu   -0.00337    0.00966    0.00345
 10 Cu   -0.00213    0.00659   -0.00156
 11 Cu   -0.00246    0.00594   -0.00010
 12 Cu   -0.00719    0.01003    0.00198
 13 Cu   -0.01059    0.01599    0.00946
 14 Cu   -0.01233    0.00839    0.00715
 15 Cu   -0.01047    0.02317    0.01716
 16 Cu    0.00594    0.00747    0.02833
 17 Cu   -0.00119    0.00879    0.03102
 18 Cu   -0.00287    0.00132    0.05570
 19 Cu    0.00283    0.01441    0.03784
 20 Cu    0.00387   -0.00454   -0.02773
 21 Cu   -0.00089   -0.01929    0.00101
 22 Cu   -0.01005   -0.00237   -0.05768
 23 Cu   -0.00391    0.00409    0.00525
 24 Cu   -0.00407    0.00536    0.00065
 25 Cu   -0.00378    0.00435    0.00269
 26 Cu   -0.00250    0.00553    0.00030
 27 Cu   -0.00611    0.01277   -0.00037
 28 Cu   -0.00655    0.01003    0.00044
 29 Cu   -0.00597    0.01034   -0.00230
 30 Cu   -0.00360   -0.00397    0.06254
 31 Cu    0.00372   -0.00756    0.04137
 32 Cu    0.02974    0.01579   -0.02409
 33 Cu   -0.02353   -0.02329   -0.08274
 34 Cu   -0.00550    0.00619    0.00322
 35 Cu   -0.00678    0.00428   -0.00276
 36 Cu   -0.00652    0.00901   -0.00115
 37 Cu   -0.00620    0.01555    0.00663
 38 Cu   -0.00180    0.00185    0.05508
 39 Cu   -0.00040    0.00072    0.04913
 40 Cu   -0.00294    0.00165   -0.06521
 41 Cu    0.01603   -0.02655   -0.02375
 42 Cu    0.02489    0.04010   -0.05973
 43 Cu   -0.00181    0.00710    0.00105
 44 Cu   -0.00265    0.00725    0.00007
 45 Cu   -0.00625    0.01087   -0.00070
 46 Cu   -0.00644    0.01717   -0.00610
 47 Cu   -0.00473    0.01297   -0.00004
 48 H     0.00274    0.00122   -0.00440
 49 H    -0.01271   -0.00129   -0.00320
 50 H    -0.00215    0.00160   -0.00646
 51 H    -0.00210    0.00259   -0.01460
 52 H     0.08711   -0.28023   -0.03080
 53 H    -0.00078   -0.00205   -0.00336
 54 H     0.00724   -0.00420    0.00699
 55 H    -0.00266   -0.00109   -0.01451
 56 H     0.00246    0.00266   -0.03493
 57 H    -0.00108   -0.00074   -0.00288
 58 H     0.00210   -0.00095    0.00018
 59 H    -0.00208   -0.00182   -0.00041
 60 H    -0.00115    0.00568    0.00675
 61 H    -0.00005    0.00164   -0.00094
 62 H     0.00208    0.00116    0.00238
 63 H     0.00064    0.00222   -0.00965
 64 H    -0.00166   -0.00159   -0.00440
 65 O     0.01203   -0.00111    0.01167
 66 O    -0.00134    0.00420   -0.02917
 67 O    -0.00131   -0.00091   -0.00695
 68 O    -0.00118    0.00803   -0.02718
 69 O     0.00001   -0.00130    0.00037
 70 O     0.00061    0.00015   -0.00534
 71 O     0.00068    0.00673   -0.01227
 72 O    -0.00439   -0.00564    0.00117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.178532    1.492886   14.201610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459020    3.706583   14.169675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731305    1.490983   14.208976    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007011    3.709565   14.217279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308795    4.452016   16.274840    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041060    2.210588   16.290719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743634    4.460939   16.374483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453282    2.261107   16.335861    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739796    5.922861   14.211165    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026642    8.158249   14.189711    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308888    5.930504   14.192666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592874    8.163377   14.185300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595119    6.688141   16.271303    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313915    8.899619   16.284972    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030262    6.686815   16.284289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307476    1.481054   14.184528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601593    3.709520   14.193039    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149639    4.466813   16.280845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582865    2.214326   16.270942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168749    5.932772   14.186577    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455794    8.153887   14.184828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737929    8.914497   16.271282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452958    6.705696   16.281559    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175798    8.915816   16.266285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288304    1.215684   20.042189    ( 0.0000,  0.0000,  0.0000)
  49 H      6.994213    2.061494   19.148425    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876448    2.060008   21.052304    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921608    4.251723   20.015576    ( 0.0000,  0.0000,  0.0000)
  52 H      2.374267    4.061292   17.305981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622289    3.566882   20.093960    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988494    4.657513   19.033720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526318    1.267313   20.918354    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246350    3.429123   20.346772    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434688    5.902304   20.793406    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725826    6.647089   20.964940    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802908    8.699288   20.049638    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015887    8.838822   19.047638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597630    7.818851   20.452013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976431    8.451414   18.976350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686882    5.591772   20.459626    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605202    7.192099   20.568711    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470327    2.098509   20.012334    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893731    4.206891   19.788338    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096966    8.676486   19.931000    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904509    2.129377   21.250694    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032524    6.777279   21.070476    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823120    8.713276   20.006702    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099536    4.459130   19.994465    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156488    6.404876   20.833628    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:10  -3.93   +inf  -266.334633    3             
iter:   2  06:29:15  -5.39  -3.61  -266.333541    3             
iter:   3  06:30:20  -5.59  -3.65  -266.333165    2             
iter:   4  06:31:25  -5.29  -3.67  -266.332969    3             
iter:   5  06:32:30  -5.64  -3.88  -266.332390    2             
iter:   6  06:33:35  -6.16  -4.11  -266.332390    2             
iter:   7  06:34:40  -6.27  -4.21  -266.332411    2             
iter:   8  06:35:45  -6.86  -4.40  -266.332380    2             
iter:   9  06:36:50  -6.51  -4.50  -266.332351    2             
iter:  10  06:37:55  -7.77  -4.68  -266.332340    2             

Converged after 10 iterations.

Dipole moment: (30.146609, 26.236620, -1.110358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.538230
Potential:     +455.687688
External:        +0.000000
XC:            -125.099289
Entropy (-ST):   -0.539955
Local:          +10.887469
--------------------------
Free energy:   -266.602318
Extrapolated:  -266.332340

Fermi level: -3.23781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51798    0.23569
  0   295     -3.40302    0.20979
  0   296     -3.36153    0.19377
  0   297     -3.25487    0.13563

  1   294     -3.63555    0.24540
  1   295     -3.52483    0.23659
  1   296     -3.46973    0.22761
  1   297     -3.35314    0.19003



Forces in eV/Ang:
  0 Cu    0.01532    0.00344    0.04292
  1 Cu   -0.00451   -0.01408    0.03925
  2 Cu   -0.01049    0.00524    0.03897
  3 Cu    0.00157   -0.00534    0.04492
  4 Cu    0.05071   -0.02208   -0.06462
  5 Cu    0.00943    0.00893   -0.01894
  6 Cu   -0.01497    0.04806    0.02462
  7 Cu   -0.02712    0.00504   -0.00196
  8 Cu   -0.00390    0.00626   -0.00021
  9 Cu   -0.00308    0.01090    0.00210
 10 Cu   -0.00214    0.00585   -0.00250
 11 Cu   -0.00219    0.00659   -0.00087
 12 Cu   -0.00729    0.01406    0.00284
 13 Cu   -0.01027    0.01535    0.00965
 14 Cu   -0.01025    0.01005    0.00737
 15 Cu   -0.01061    0.01878    0.01591
 16 Cu    0.00594    0.00726    0.02906
 17 Cu   -0.00142    0.00861    0.03163
 18 Cu   -0.00284    0.00104    0.05624
 19 Cu    0.00299    0.01437    0.03853
 20 Cu    0.00309   -0.00398   -0.02693
 21 Cu   -0.00191   -0.01860    0.00278
 22 Cu   -0.01059   -0.00137   -0.05774
 23 Cu   -0.00399    0.00456    0.00747
 24 Cu   -0.00382    0.00565    0.00061
 25 Cu   -0.00406    0.00491    0.00265
 26 Cu   -0.00342    0.00597    0.00038
 27 Cu   -0.00493    0.01196    0.00031
 28 Cu   -0.00721    0.01112    0.00040
 29 Cu   -0.00762    0.00933   -0.00171
 30 Cu   -0.00370   -0.00368    0.06296
 31 Cu    0.00369   -0.00758    0.04231
 32 Cu    0.02968    0.01663   -0.02341
 33 Cu   -0.02403   -0.02323   -0.08187
 34 Cu   -0.00592    0.00706    0.00493
 35 Cu   -0.00720    0.00497   -0.00317
 36 Cu   -0.00612    0.01105    0.00084
 37 Cu   -0.00817    0.01507    0.00656
 38 Cu   -0.00180    0.00163    0.05541
 39 Cu   -0.00029    0.00041    0.04964
 40 Cu   -0.00350    0.00233   -0.06480
 41 Cu    0.01596   -0.02672   -0.02202
 42 Cu    0.02500    0.04135   -0.06032
 43 Cu   -0.00178    0.00719    0.00367
 44 Cu   -0.00250    0.00839    0.00047
 45 Cu   -0.00610    0.00904   -0.00078
 46 Cu   -0.00637    0.01747   -0.00541
 47 Cu   -0.00509    0.01099    0.00005
 48 H     0.00812   -0.00465   -0.00453
 49 H     0.00416    0.00032    0.02551
 50 H     0.00165    0.00149   -0.00986
 51 H    -0.00096    0.00271   -0.01848
 52 H     0.09787   -0.29296   -0.03240
 53 H     0.00332    0.00421   -0.00418
 54 H     0.00393    0.00122   -0.01187
 55 H    -0.00038    0.00385   -0.01650
 56 H     0.00250    0.00179   -0.03991
 57 H    -0.00001   -0.00098   -0.00296
 58 H     0.00069   -0.00048    0.00066
 59 H     0.00038   -0.00229   -0.00096
 60 H     0.00117    0.00702   -0.00654
 61 H    -0.00003    0.00207   -0.00180
 62 H     0.00092   -0.00076   -0.00546
 63 H    -0.00043   -0.00001   -0.01256
 64 H    -0.00009   -0.00457   -0.00400
 65 O    -0.01252    0.00379   -0.02131
 66 O    -0.00439    0.00780   -0.03172
 67 O     0.00122   -0.00003    0.00291
 68 O    -0.00875    0.00335   -0.02858
 69 O     0.00026   -0.00117   -0.00012
 70 O    -0.00566   -0.00083    0.01067
 71 O     0.00159   -0.00538    0.00911
 72 O    -0.00612   -0.00162    0.00065

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.177829    1.494509   14.202335    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457956    3.708067   14.169796    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729884    1.492569   14.209932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005639    3.710512   14.217438    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305685    4.453961   16.274870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039171    2.213135   16.291353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740099    4.464035   16.376321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450793    2.267299   16.340504    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738798    5.923661   14.211706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025668    8.159221   14.189786    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307939    5.931503   14.192779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592159    8.164539   14.185149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593302    6.690761   16.270901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312317    8.901289   16.284866    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028157    6.689077   16.284159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306432    1.481968   14.184575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599791    3.710267   14.192373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145795    4.470594   16.279494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580666    2.216793   16.271624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167883    5.934074   14.186272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455087    8.155469   14.184307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735987    8.918023   16.271434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451088    6.709367   16.280151    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174681    8.919255   16.266194    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288367    1.214989   20.040710    ( 0.0000,  0.0000,  0.0000)
  49 H      6.988185    2.060483   19.153059    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877702    2.058409   21.057918    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921833    4.251440   20.021095    ( 0.0000,  0.0000,  0.0000)
  52 H      2.366688    4.025476   17.297078    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621127    3.566851   20.093538    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995366    4.653915   19.032388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527057    1.266124   20.922219    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247215    3.429526   20.349262    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434586    5.902344   20.791184    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726804    6.647827   20.965241    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802833    8.699597   20.049472    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016431    8.843474   19.048586    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597908    7.818688   20.451654    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976922    8.450639   18.975462    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687192    5.592458   20.461370    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605690    7.192840   20.567806    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470358    2.098450   20.012222    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893150    4.206457   19.790450    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096863    8.676409   19.930166    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904901    2.129068   21.251985    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033527    6.777204   21.070601    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822907    8.713428   20.007388    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098875    4.458744   19.995199    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156868    6.406075   20.833998    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:38  -3.75   +inf  -266.347341    3             
iter:   2  06:40:43  -5.21  -3.49  -266.344926    3             
iter:   3  06:41:48  -4.90  -3.59  -266.343722    3             
iter:   4  06:42:53  -5.44  -3.71  -266.343654    2             
iter:   5  06:43:58  -5.88  -3.71  -266.343042    2             
iter:   6  06:45:03  -6.00  -3.99  -266.342954    2             
iter:   7  06:46:08  -6.02  -4.09  -266.343009    2             
iter:   8  06:47:13  -6.13  -4.28  -266.342913    2             
iter:   9  06:48:18  -7.14  -4.52  -266.342887    2             
iter:  10  06:49:23  -6.83  -4.59  -266.342877    2             
iter:  11  06:50:28  -7.50  -4.78  -266.342879    2             

Converged after 11 iterations.

Dipole moment: (30.232583, 25.818310, -1.107191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.502802
Potential:     +455.651765
External:        +0.000000
XC:            -125.109698
Entropy (-ST):   -0.539980
Local:          +10.887846
--------------------------
Free energy:   -266.612869
Extrapolated:  -266.342879

Fermi level: -3.23564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51583    0.23569
  0   295     -3.40076    0.20976
  0   296     -3.35988    0.19399
  0   297     -3.25270    0.13564

  1   294     -3.63532    0.24549
  1   295     -3.52098    0.23637
  1   296     -3.46759    0.22762
  1   297     -3.35043    0.18978



Forces in eV/Ang:
  0 Cu    0.01510    0.00223    0.04224
  1 Cu   -0.00468   -0.01416    0.03882
  2 Cu   -0.01043    0.00417    0.03828
  3 Cu    0.00137   -0.00523    0.04482
  4 Cu    0.04873   -0.02173   -0.06267
  5 Cu    0.00829    0.01166   -0.01904
  6 Cu   -0.01623    0.04864    0.02305
  7 Cu   -0.02916    0.00623   -0.00028
  8 Cu   -0.00466    0.00455   -0.00443
  9 Cu   -0.00378    0.01195   -0.00169
 10 Cu   -0.00248    0.00455   -0.00661
 11 Cu   -0.00095    0.00585   -0.00344
 12 Cu   -0.00808    0.01904   -0.00024
 13 Cu   -0.00710    0.01394    0.00507
 14 Cu   -0.00669    0.00698    0.00149
 15 Cu   -0.01286    0.01855    0.01342
 16 Cu    0.00632    0.00911    0.02819
 17 Cu   -0.00155    0.00826    0.02987
 18 Cu   -0.00323    0.00255    0.05517
 19 Cu    0.00335    0.01412    0.03668
 20 Cu    0.00281   -0.00351   -0.02926
 21 Cu   -0.00329   -0.01808    0.00281
 22 Cu   -0.01044   -0.00043   -0.05947
 23 Cu   -0.00588    0.00464    0.00977
 24 Cu   -0.00448    0.00848   -0.00040
 25 Cu   -0.00307    0.00422    0.00141
 26 Cu   -0.00249    0.00868   -0.00013
 27 Cu   -0.00230    0.01226   -0.00138
 28 Cu   -0.00694    0.01367   -0.00255
 29 Cu   -0.01083    0.00805   -0.00294
 30 Cu   -0.00353   -0.00535    0.06136
 31 Cu    0.00409   -0.00756    0.04226
 32 Cu    0.03052    0.01828   -0.02266
 33 Cu   -0.02408   -0.02289   -0.08053
 34 Cu   -0.00547    0.00940    0.00611
 35 Cu   -0.00792    0.00478   -0.00603
 36 Cu   -0.00438    0.00632    0.00146
 37 Cu   -0.01178    0.01408    0.00048
 38 Cu   -0.00172    0.00318    0.05448
 39 Cu   -0.00049   -0.00008    0.04780
 40 Cu   -0.00398    0.00343   -0.06610
 41 Cu    0.01494   -0.02672   -0.02218
 42 Cu    0.02434    0.04221   -0.06233
 43 Cu   -0.00138    0.00708    0.00621
 44 Cu   -0.00359    0.01079   -0.00060
 45 Cu   -0.00584    0.00455   -0.00424
 46 Cu   -0.00688    0.02341   -0.01154
 47 Cu   -0.00688    0.00591   -0.00370
 48 H    -0.00064    0.00878   -0.00591
 49 H    -0.01696   -0.00187   -0.01759
 50 H    -0.00585    0.00244   -0.01227
 51 H    -0.00088    0.00298   -0.02289
 52 H     0.10900   -0.30184   -0.03366
 53 H     0.00047   -0.00268   -0.00289
 54 H     0.00388   -0.00134    0.01295
 55 H    -0.00305   -0.00178   -0.02259
 56 H     0.00094    0.00399   -0.04670
 57 H     0.00023    0.00003   -0.00159
 58 H    -0.00092   -0.00023    0.00113
 59 H    -0.00539   -0.00250   -0.00008
 60 H    -0.00326    0.00285    0.01371
 61 H    -0.00100    0.00105   -0.00133
 62 H     0.00117    0.00047   -0.00004
 63 H    -0.00014    0.00005   -0.01430
 64 H    -0.00262   -0.00226   -0.00456
 65 O     0.01494   -0.01076    0.03267
 66 O    -0.00191    0.00983   -0.02468
 67 O     0.00065   -0.00107   -0.00401
 68 O     0.00349    0.00668   -0.01972
 69 O    -0.00098   -0.00049   -0.00360
 70 O     0.00634    0.00783   -0.01332
 71 O     0.01116    0.00424   -0.02229
 72 O    -0.00441   -0.00854    0.00100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.176857    1.496377   14.202888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456668    3.710068   14.169800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728218    1.494430   14.210774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004028    3.711721   14.217536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301833    4.456765   16.274850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036965    2.216273   16.292048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736054    4.467530   16.378344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447640    2.274773   16.346102    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737472    5.924698   14.212618    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024424    8.160579   14.189877    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306802    5.932677   14.192933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591315    8.166139   14.184982    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591189    6.694016   16.270300    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310342    8.903576   16.284619    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025425    6.691794   16.283901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305163    1.483264   14.184801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597523    3.711250   14.191419    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141336    4.474873   16.278113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577839    2.219883   16.272327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166866    5.935716   14.186134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454185    8.157498   14.183777    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733647    8.921978   16.271505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448807    6.714260   16.278169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173217    8.923065   16.265969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288284    1.214594   20.038746    ( 0.0000,  0.0000,  0.0000)
  49 H      6.980303    2.059221   19.157472    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878965    2.056518   21.064567    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922046    4.251060   20.027520    ( 0.0000,  0.0000,  0.0000)
  52 H      2.357906    3.981364   17.285900    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619657    3.566649   20.093047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003747    4.649513   19.031428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527912    1.264561   20.926556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248186    3.430063   20.351787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434523    5.902420   20.788486    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727932    6.648788   20.965657    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802510    8.699920   20.049281    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016955    8.849028   19.050364    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598179    7.818453   20.451228    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977520    8.449757   18.974465    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687543    5.593243   20.463317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606213    7.193743   20.566611    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470935    2.097793   20.013749    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892499    4.206225   19.793398    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096788    8.676263   19.929020    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905784    2.128619   21.254198    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034722    6.777143   21.070551    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822999    8.714092   20.007560    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098592    4.458422   19.995096    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157322    6.407278   20.834474    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:11  -3.56   +inf  -266.367350    3             
iter:   2  06:53:16  -4.58  -3.23  -266.362189    3             
iter:   3  06:54:21  -5.35  -3.28  -266.358184    2             
iter:   4  06:55:26  -4.68  -3.54  -266.357267    3             
iter:   5  06:56:31  -5.43  -3.72  -266.356261    3             
iter:   6  06:57:36  -5.59  -3.86  -266.355885    2             
iter:   7  06:58:40  -5.72  -4.04  -266.356084    2             
iter:   8  06:59:45  -6.61  -4.23  -266.356023    2             
iter:   9  07:00:50  -6.03  -4.27  -266.355812    2             
iter:  10  07:01:55  -7.21  -4.52  -266.355797    2             
iter:  11  07:03:00  -6.70  -4.57  -266.355791    2             
iter:  12  07:04:05  -7.36  -4.77  -266.355783    2             
iter:  13  07:05:10  -7.99  -4.92  -266.355781    2             

Converged after 13 iterations.

Dipole moment: (30.344450, 25.327100, -1.105484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.486725
Potential:     +455.634199
External:        +0.000000
XC:            -125.122052
Entropy (-ST):   -0.539992
Local:          +10.888792
--------------------------
Free energy:   -266.625777
Extrapolated:  -266.355781

Fermi level: -3.23378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51410    0.23571
  0   295     -3.39884    0.20975
  0   296     -3.35845    0.19418
  0   297     -3.25080    0.13561

  1   294     -3.63600    0.24560
  1   295     -3.51726    0.23613
  1   296     -3.46568    0.22761
  1   297     -3.34801    0.18953



Forces in eV/Ang:
  0 Cu    0.01524    0.00287    0.04322
  1 Cu   -0.00464   -0.01424    0.03919
  2 Cu   -0.01029    0.00492    0.03892
  3 Cu    0.00176   -0.00548    0.04509
  4 Cu    0.04787   -0.02092   -0.06096
  5 Cu    0.00789    0.01365   -0.02016
  6 Cu   -0.01887    0.04924    0.01988
  7 Cu   -0.03067    0.00664    0.00138
  8 Cu   -0.00311    0.00471   -0.00240
  9 Cu   -0.00476    0.01119   -0.00377
 10 Cu   -0.00453    0.00437   -0.00488
 11 Cu   -0.00042    0.00591   -0.00448
 12 Cu   -0.00632    0.02301    0.00151
 13 Cu   -0.00685    0.01083    0.00366
 14 Cu   -0.00558    0.01217    0.00144
 15 Cu   -0.01262   -0.00227    0.00458
 16 Cu    0.00616    0.00886    0.02890
 17 Cu   -0.00208    0.00796    0.03095
 18 Cu   -0.00297    0.00229    0.05562
 19 Cu    0.00363    0.01397    0.03792
 20 Cu    0.00147   -0.00299   -0.02811
 21 Cu   -0.00503   -0.01613    0.00557
 22 Cu   -0.01114    0.00203   -0.05921
 23 Cu   -0.00529    0.00544    0.01016
 24 Cu   -0.00310    0.00820   -0.00134
 25 Cu   -0.00341    0.00697   -0.00010
 26 Cu   -0.00503    0.00860   -0.00074
 27 Cu   -0.00073    0.00946    0.00230
 28 Cu   -0.00815    0.01475   -0.00154
 29 Cu   -0.01257    0.00698    0.00122
 30 Cu   -0.00376   -0.00492    0.06142
 31 Cu    0.00373   -0.00764    0.04291
 32 Cu    0.02966    0.01914   -0.02234
 33 Cu   -0.02449   -0.02218   -0.07962
 34 Cu   -0.00614    0.01028    0.00783
 35 Cu   -0.00758    0.00569   -0.00476
 36 Cu   -0.00375    0.01319    0.00457
 37 Cu   -0.01482    0.01186   -0.00245
 38 Cu   -0.00179    0.00306    0.05474
 39 Cu   -0.00018   -0.00057    0.04829
 40 Cu   -0.00495    0.00429   -0.06497
 41 Cu    0.01506   -0.02710   -0.01920
 42 Cu    0.02442    0.04469   -0.06287
 43 Cu   -0.00259    0.00642    0.00902
 44 Cu   -0.00350    0.01435   -0.00260
 45 Cu   -0.00569    0.00659   -0.00365
 46 Cu   -0.00767    0.01754   -0.00578
 47 Cu   -0.00783    0.00741   -0.00316
 48 H     0.01046   -0.00847   -0.00265
 49 H     0.02417    0.00194    0.04744
 50 H     0.00454    0.00171   -0.01777
 51 H    -0.00210    0.00337   -0.02782
 52 H     0.12084   -0.29799   -0.03234
 53 H     0.00873    0.00836   -0.00478
 54 H    -0.00385    0.00846   -0.02036
 55 H     0.00192    0.00998   -0.02271
 56 H     0.00259   -0.00040   -0.04734
 57 H     0.00050    0.00165   -0.00069
 58 H    -0.00278   -0.00098    0.00092
 59 H     0.00683   -0.00208   -0.00144
 60 H     0.00287    0.00555   -0.02135
 61 H    -0.00050    0.00129   -0.00279
 62 H     0.00073   -0.00079   -0.00222
 63 H    -0.00122   -0.00278   -0.01714
 64 H     0.00092   -0.00745   -0.00245
 65 O    -0.03726    0.00824   -0.04249
 66 O    -0.00283    0.01531   -0.03779
 67 O     0.00349   -0.00301   -0.00282
 68 O    -0.01597   -0.00139   -0.03134
 69 O    -0.00006   -0.00285   -0.00430
 70 O    -0.01448   -0.00097    0.02431
 71 O     0.00731   -0.01493    0.01661
 72 O    -0.00787    0.00011   -0.00195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175662    1.498545   14.203364    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455075    3.712624   14.169569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726163    1.496612   14.211594    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002166    3.713239   14.217515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297220    4.460755   16.274864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034420    2.219938   16.292736    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731480    4.471773   16.380585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443751    2.282686   16.352374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735805    5.926053   14.213967    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022944    8.162370   14.189941    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305430    5.934199   14.193056    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590194    8.168240   14.184764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588818    6.697869   16.269661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307877    8.906627   16.284264    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021889    6.694997   16.283712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303604    1.485044   14.185313    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594739    3.712554   14.190202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136200    4.480099   16.276853    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574149    2.223584   16.272910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165613    5.937720   14.186325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453067    8.160228   14.183132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730858    8.926563   16.271520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446018    6.720265   16.275827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171317    8.927409   16.265625    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288602    1.213648   20.036389    ( 0.0000,  0.0000,  0.0000)
  49 H      6.972395    2.057871   19.165006    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880783    2.054242   21.072158    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922179    4.250565   20.034783    ( 0.0000,  0.0000,  0.0000)
  52 H      2.348090    3.928042   17.272147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618248    3.566821   20.092383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013510    4.644662   19.029164    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529164    1.263163   20.931485    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249366    3.430518   20.354373    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434520    5.902622   20.785268    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729144    6.649969   20.966193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802532    8.700285   20.048994    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017782    8.855783   19.051293    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598472    7.818150   20.450646    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978218    8.448692   18.973229    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687883    5.593997   20.465375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606960    7.194571   20.565185    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469451    2.097442   20.013260    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891715    4.206479   19.796665    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096885    8.675944   19.927574    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906235    2.127586   21.256896    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036194    6.776978   21.070271    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822365    8.714879   20.009090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098525    4.457185   19.996055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157688    6.408942   20.834920    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:54  -3.41   +inf  -266.381309    3             
iter:   2  07:07:59  -4.60  -3.23  -266.376269    3             
iter:   3  07:09:04  -5.31  -3.28  -266.373121    2             
iter:   4  07:10:09  -4.69  -3.45  -266.371792    3             
iter:   5  07:11:14  -5.23  -3.64  -266.370562    3             
iter:   6  07:12:19  -5.60  -3.80  -266.370277    2             
iter:   7  07:13:24  -5.58  -3.95  -266.370450    2             
iter:   8  07:14:29  -6.42  -4.16  -266.370364    2             
iter:   9  07:15:34  -6.10  -4.19  -266.370115    2             
iter:  10  07:16:38  -6.99  -4.41  -266.370103    2             
iter:  11  07:17:43  -6.58  -4.47  -266.370112    2             
iter:  12  07:18:48  -7.46  -4.69  -266.370095    2             

Converged after 12 iterations.

Dipole moment: (30.469669, 24.746412, -1.103270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.334279
Potential:     +455.501732
External:        +0.000000
XC:            -125.157271
Entropy (-ST):   -0.540007
Local:          +10.889726
--------------------------
Free energy:   -266.640099
Extrapolated:  -266.370095

Fermi level: -3.23147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51187    0.23572
  0   295     -3.39636    0.20969
  0   296     -3.35682    0.19448
  0   297     -3.24842    0.13557

  1   294     -3.63659    0.24572
  1   295     -3.51296    0.23587
  1   296     -3.46322    0.22758
  1   297     -3.34507    0.18924



Forces in eV/Ang:
  0 Cu    0.01502    0.00251    0.04440
  1 Cu   -0.00478   -0.01399    0.04023
  2 Cu   -0.01015    0.00474    0.03994
  3 Cu    0.00175   -0.00537    0.04595
  4 Cu    0.04618   -0.01966   -0.05809
  5 Cu    0.00673    0.01633   -0.02175
  6 Cu   -0.02132    0.04999    0.01644
  7 Cu   -0.03205    0.00760    0.00358
  8 Cu   -0.00194    0.00673   -0.00029
  9 Cu   -0.00595    0.00795   -0.00198
 10 Cu   -0.00618    0.00595   -0.00343
 11 Cu   -0.00119    0.00466   -0.00449
 12 Cu   -0.00197    0.01790    0.00245
 13 Cu   -0.00753    0.01091    0.00361
 14 Cu   -0.00767    0.00766    0.00215
 15 Cu   -0.01159   -0.03904   -0.01939
 16 Cu    0.00644    0.00986    0.02989
 17 Cu   -0.00248    0.00732    0.03174
 18 Cu   -0.00304    0.00307    0.05619
 19 Cu    0.00418    0.01355    0.03866
 20 Cu    0.00063   -0.00258   -0.02788
 21 Cu   -0.00733   -0.01389    0.00851
 22 Cu   -0.01086    0.00491   -0.05900
 23 Cu   -0.00514    0.00429    0.00742
 24 Cu   -0.00176    0.00748   -0.00342
 25 Cu   -0.00328    0.00910   -0.00324
 26 Cu   -0.00619    0.00799   -0.00258
 27 Cu    0.00030    0.00716    0.00281
 28 Cu   -0.00708    0.01601   -0.00074
 29 Cu   -0.01199    0.00642    0.00134
 30 Cu   -0.00364   -0.00594    0.06109
 31 Cu    0.00393   -0.00736    0.04436
 32 Cu    0.02892    0.02054   -0.02183
 33 Cu   -0.02502   -0.02091   -0.07748
 34 Cu   -0.00582    0.01180    0.00664
 35 Cu   -0.00358    0.00500   -0.00121
 36 Cu    0.00531    0.00836    0.01140
 37 Cu   -0.01372    0.01159   -0.00280
 38 Cu   -0.00193    0.00399    0.05537
 39 Cu   -0.00026   -0.00138    0.04878
 40 Cu   -0.00591    0.00482   -0.06339
 41 Cu    0.01419   -0.02797   -0.01579
 42 Cu    0.02370    0.04790   -0.06341
 43 Cu   -0.00264    0.00413    0.00849
 44 Cu   -0.00387    0.01697   -0.00634
 45 Cu   -0.00538    0.01068   -0.00486
 46 Cu   -0.00794    0.00646   -0.00123
 47 Cu   -0.00990    0.01272   -0.00409
 48 H    -0.01460    0.02640   -0.00577
 49 H    -0.05629   -0.00619   -0.08930
 50 H    -0.02086    0.00396   -0.01504
 51 H    -0.00125    0.00399   -0.03079
 52 H     0.12783   -0.27497   -0.02815
 53 H    -0.00447   -0.01497   -0.00298
 54 H     0.00183   -0.00513    0.04739
 55 H    -0.00946   -0.01300   -0.03305
 56 H     0.00004    0.00546   -0.05415
 57 H     0.00257   -0.00370   -0.00190
 58 H    -0.00137   -0.00229    0.00065
 59 H    -0.01668   -0.00185    0.00110
 60 H    -0.01249   -0.00425    0.05167
 61 H     0.00020    0.00143   -0.00430
 62 H     0.00000   -0.00220   -0.00689
 63 H     0.00189    0.00351   -0.01543
 64 H    -0.00791    0.00435   -0.00583
 65 O     0.07780   -0.02336    0.10838
 66 O     0.00214    0.00468   -0.04053
 67 O    -0.00113    0.00370    0.00178
 68 O     0.02000    0.02697   -0.03821
 69 O    -0.00664    0.00320   -0.00180
 70 O     0.03038    0.00840   -0.06048
 71 O     0.01308    0.02415   -0.06109
 72 O    -0.00033   -0.01905   -0.00114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175631    1.498625   14.203370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455003    3.712703   14.169540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726072    1.496692   14.211602    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002112    3.713288   14.217490    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297120    4.460942   16.274881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034351    2.220044   16.292734    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731361    4.471878   16.380633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443620    2.282394   16.352261    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735740    5.926106   14.214027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022913    8.162451   14.189914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305387    5.934291   14.193019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590128    8.168334   14.184736    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588782    6.697964   16.269661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307793    8.906795   16.284251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021738    6.695088   16.283727    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303551    1.485158   14.185360    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594680    3.712612   14.190186    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136168    4.480236   16.276952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573991    2.223705   16.272883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165567    5.937769   14.186388    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453021    8.160396   14.183071    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730776    8.926729   16.271496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445917    6.720374   16.275802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171211    8.927569   16.265592    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288428    1.213894   20.036282    ( 0.0000,  0.0000,  0.0000)
  49 H      6.971590    2.057774   19.164230    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880632    2.054194   21.072350    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922171    4.250547   20.034892    ( 0.0000,  0.0000,  0.0000)
  52 H      2.348005    3.926397   17.271685    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618129    3.566660   20.092367    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013827    4.644444   19.029594    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529124    1.262966   20.931480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249382    3.430558   20.354287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434552    5.902592   20.785156    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729173    6.649997   20.966213    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802362    8.700294   20.049000    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017685    8.855914   19.051864    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598483    7.818141   20.450599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978230    8.448644   18.973133    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687911    5.594053   20.465403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606912    7.194671   20.565105    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470210    2.097184   20.014389    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891738    4.206470   19.796676    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096873    8.675979   19.927565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906510    2.127762   21.256902    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036180    6.777017   21.070249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822676    8.714997   20.008500    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098630    4.457401   19.995475    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157742    6.408833   20.834921    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:31  -5.34   +inf  -266.371346    2             
iter:   2  07:21:36  -6.39  -4.08  -266.371097    2             
iter:   3  07:22:41  -6.80  -4.15  -266.370971    2             
iter:   4  07:23:46  -5.76  -4.34  -266.370942    2             
iter:   5  07:24:51  -6.86  -4.48  -266.370845    2             
iter:   6  07:25:56  -6.69  -4.74  -266.370824    2             
iter:   7  07:27:01  -7.05  -4.83  -266.370841    2             
iter:   8  07:28:06  -7.86  -4.99  -266.370836    2             

Converged after 8 iterations.

Dipole moment: (30.483247, 24.724570, -1.103142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.499158
Potential:     +455.647424
External:        +0.000000
XC:            -125.138210
Entropy (-ST):   -0.539990
Local:          +10.889102
--------------------------
Free energy:   -266.640831
Extrapolated:  -266.370836

Fermi level: -3.23189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51239    0.23574
  0   295     -3.39682    0.20970
  0   296     -3.35718    0.19445
  0   297     -3.24883    0.13556

  1   294     -3.63708    0.24573
  1   295     -3.51338    0.23587
  1   296     -3.46365    0.22758
  1   297     -3.34546    0.18922



Forces in eV/Ang:
  0 Cu    0.01487    0.00306    0.04293
  1 Cu   -0.00463   -0.01396    0.03876
  2 Cu   -0.00999    0.00524    0.03841
  3 Cu    0.00181   -0.00556    0.04460
  4 Cu    0.04619   -0.01969   -0.05887
  5 Cu    0.00678    0.01710   -0.02284
  6 Cu   -0.02149    0.04972    0.01569
  7 Cu   -0.03199    0.00829    0.00237
  8 Cu   -0.00205    0.00631   -0.00186
  9 Cu   -0.00562    0.00799   -0.00479
 10 Cu   -0.00595    0.00594   -0.00414
 11 Cu   -0.00018    0.00461   -0.00539
 12 Cu   -0.00290    0.02023    0.00484
 13 Cu   -0.00605    0.00956    0.00405
 14 Cu   -0.00344    0.01069   -0.00075
 15 Cu   -0.01112   -0.03064   -0.01319
 16 Cu    0.00635    0.00917    0.02822
 17 Cu   -0.00229    0.00731    0.03032
 18 Cu   -0.00299    0.00252    0.05473
 19 Cu    0.00393    0.01345    0.03737
 20 Cu    0.00037   -0.00233   -0.02862
 21 Cu   -0.00756   -0.01417    0.00795
 22 Cu   -0.01096    0.00463   -0.05987
 23 Cu   -0.00504    0.00414    0.00836
 24 Cu   -0.00135    0.00768   -0.00330
 25 Cu   -0.00339    0.00881   -0.00285
 26 Cu   -0.00698    0.00834   -0.00280
 27 Cu    0.00131    0.00469    0.00677
 28 Cu   -0.00784    0.01560    0.00135
 29 Cu   -0.01374    0.00426    0.00622
 30 Cu   -0.00364   -0.00506    0.05961
 31 Cu    0.00376   -0.00738    0.04283
 32 Cu    0.02859    0.02131   -0.02304
 33 Cu   -0.02512   -0.02108   -0.07842
 34 Cu   -0.00617    0.01214    0.00640
 35 Cu   -0.00532    0.00546   -0.00259
 36 Cu    0.00332    0.00994    0.01100
 37 Cu   -0.01698    0.00992   -0.00257
 38 Cu   -0.00189    0.00343    0.05382
 39 Cu   -0.00019   -0.00141    0.04698
 40 Cu   -0.00602    0.00491   -0.06448
 41 Cu    0.01436   -0.02792   -0.01667
 42 Cu    0.02385    0.04760   -0.06416
 43 Cu   -0.00286    0.00366    0.00994
 44 Cu   -0.00374    0.01757   -0.00598
 45 Cu   -0.00531    0.00957   -0.00432
 46 Cu   -0.00756    0.00676    0.00205
 47 Cu   -0.00941    0.01054   -0.00180
 48 H     0.00115    0.00216   -0.00141
 49 H     0.00058   -0.00119    0.00064
 50 H    -0.00394    0.00308   -0.01974
 51 H     0.00039    0.00434   -0.03366
 52 H     0.12791   -0.27275   -0.02645
 53 H     0.00553   -0.00034   -0.00493
 54 H    -0.00563    0.00576    0.00289
 55 H    -0.00261    0.00218   -0.02901
 56 H     0.00077    0.00459   -0.05342
 57 H     0.00115   -0.00006    0.00004
 58 H    -0.00295   -0.00268    0.00001
 59 H    -0.00068   -0.00124   -0.00064
 60 H    -0.00209    0.00113    0.00080
 61 H     0.00008    0.00154   -0.00430
 62 H     0.00046   -0.00124   -0.00225
 63 H    -0.00011   -0.00082   -0.01764
 64 H    -0.00258   -0.00344   -0.00285
 65 O     0.00088   -0.00366    0.01512
 66 O     0.00304    0.00882   -0.03609
 67 O     0.00381   -0.00286   -0.00360
 68 O    -0.00197    0.00803   -0.02974
 69 O    -0.00474    0.00034   -0.00627
 70 O     0.00578    0.00554   -0.00721
 71 O     0.01631    0.00044   -0.01571
 72 O    -0.00478   -0.00852   -0.00385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175557    1.498810   14.203359    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454840    3.712890   14.169431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725859    1.496881   14.211611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002000    3.713406   14.217417    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296870    4.461420   16.274958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034208    2.220278   16.292738    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731141    4.472170   16.380703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443315    2.281824   16.352084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735587    5.926229   14.214184    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022844    8.162644   14.189852    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305281    5.934507   14.192935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589960    8.168564   14.184666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588711    6.698154   16.269720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307583    8.907185   16.284252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021355    6.695274   16.283836    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303420    1.485433   14.185467    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594512    3.712756   14.190127    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136064    4.480584   16.277179    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573568    2.223966   16.272821    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165456    5.937879   14.186558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452916    8.160805   14.182931    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730581    8.927105   16.271445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445684    6.720636   16.275793    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170967    8.927917   16.265547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288252    1.214116   20.036095    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970536    2.057621   19.163734    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880526    2.054069   21.072729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922176    4.250512   20.035101    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347834    3.922499   17.270618    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617999    3.566496   20.092298    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014462    4.644091   19.029949    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529131    1.262726   20.931521    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249428    3.430641   20.354083    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434608    5.902577   20.784920    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729216    6.650055   20.966252    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802200    8.700324   20.048991    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017610    8.856300   19.052455    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598507    7.818120   20.450488    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978265    8.448546   18.972977    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687948    5.594120   20.465432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606877    7.194791   20.564961    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470860    2.096867   20.015671    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891806    4.206513   19.796759    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096918    8.675963   19.927460    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906832    2.127898   21.257035    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036173    6.777069   21.070131    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823045    8.715232   20.007894    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098927    4.457558   19.994777    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157803    6.408731   20.834882    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:36  -5.26   +inf  -266.372746    2             
iter:   2  07:31:40  -5.62  -3.77  -266.372330    2             
iter:   3  07:32:45  -6.53  -3.82  -266.371875    2             
iter:   4  07:33:50  -5.73  -4.35  -266.371946    2             
iter:   5  07:34:55  -6.64  -4.47  -266.371804    2             
iter:   6  07:36:00  -6.77  -4.74  -266.371785    2             
iter:   7  07:37:05  -7.18  -4.82  -266.371787    2             
iter:   8  07:38:10  -8.36  -5.04  -266.371786    2             

Converged after 8 iterations.

Dipole moment: (30.509316, 24.676085, -1.103290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.414712
Potential:     +455.567946
External:        +0.000000
XC:            -125.144642
Entropy (-ST):   -0.539984
Local:          +10.889613
--------------------------
Free energy:   -266.641778
Extrapolated:  -266.371786

Fermi level: -3.23168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51217    0.23573
  0   295     -3.39665    0.20971
  0   296     -3.35708    0.19450
  0   297     -3.24869    0.13560

  1   294     -3.63706    0.24573
  1   295     -3.51310    0.23586
  1   296     -3.46344    0.22758
  1   297     -3.34521    0.18920



Forces in eV/Ang:
  0 Cu    0.01517    0.00263    0.04350
  1 Cu   -0.00449   -0.01363    0.03907
  2 Cu   -0.01025    0.00487    0.03891
  3 Cu    0.00182   -0.00512    0.04481
  4 Cu    0.04583   -0.01903   -0.05793
  5 Cu    0.00680    0.01752   -0.02254
  6 Cu   -0.02160    0.05057    0.01563
  7 Cu   -0.03207    0.00800    0.00297
  8 Cu   -0.00315    0.00632   -0.00205
  9 Cu   -0.00533    0.00900   -0.00353
 10 Cu   -0.00471    0.00597   -0.00431
 11 Cu   -0.00068    0.00525   -0.00442
 12 Cu   -0.00262    0.01856    0.00354
 13 Cu   -0.00463    0.01045    0.00376
 14 Cu   -0.00469    0.00993    0.00000
 15 Cu   -0.01041   -0.02754   -0.01641
 16 Cu    0.00632    0.00979    0.02909
 17 Cu   -0.00261    0.00686    0.03136
 18 Cu   -0.00278    0.00303    0.05544
 19 Cu    0.00421    0.01299    0.03852
 20 Cu    0.00015   -0.00311   -0.02900
 21 Cu   -0.00770   -0.01338    0.00824
 22 Cu   -0.01094    0.00533   -0.05933
 23 Cu   -0.00513    0.00352    0.00828
 24 Cu   -0.00178    0.00722   -0.00231
 25 Cu   -0.00340    0.00816   -0.00214
 26 Cu   -0.00639    0.00756   -0.00166
 27 Cu    0.00184    0.00499    0.00628
 28 Cu   -0.00740    0.01423    0.00108
 29 Cu   -0.01388    0.00440    0.00534
 30 Cu   -0.00368   -0.00560    0.06024
 31 Cu    0.00361   -0.00702    0.04309
 32 Cu    0.02838    0.02108   -0.02256
 33 Cu   -0.02496   -0.02030   -0.07730
 34 Cu   -0.00607    0.01157    0.00632
 35 Cu   -0.00437    0.00597   -0.00141
 36 Cu    0.00453    0.00930    0.00957
 37 Cu   -0.01772    0.01048   -0.00188
 38 Cu   -0.00206    0.00391    0.05446
 39 Cu   -0.00015   -0.00187    0.04814
 40 Cu   -0.00646    0.00402   -0.06401
 41 Cu    0.01478   -0.02879   -0.01635
 42 Cu    0.02376    0.04811   -0.06349
 43 Cu   -0.00253    0.00325    0.01000
 44 Cu   -0.00374    0.01567   -0.00483
 45 Cu   -0.00479    0.00686   -0.00546
 46 Cu   -0.00729    0.00581    0.00218
 47 Cu   -0.01004    0.00795   -0.00242
 48 H     0.01709   -0.02066    0.00220
 49 H     0.05303    0.00447    0.09135
 50 H     0.01419    0.00149   -0.02197
 51 H     0.00366    0.00451   -0.03492
 52 H     0.12773   -0.26965   -0.02694
 53 H     0.01511    0.01482   -0.00722
 54 H    -0.00981    0.01515   -0.04708
 55 H     0.00479    0.01872   -0.02299
 56 H     0.00338    0.00063   -0.05004
 57 H    -0.00073    0.00407    0.00074
 58 H    -0.00455   -0.00324   -0.00055
 59 H     0.01635   -0.00086   -0.00255
 60 H     0.00842    0.00933   -0.05205
 61 H     0.00046    0.00201   -0.00458
 62 H     0.00131   -0.00088    0.00044
 63 H    -0.00235   -0.00523   -0.01951
 64 H     0.00361   -0.01142   -0.00042
 65 O    -0.07501    0.02187   -0.09024
 66 O    -0.00281    0.01251   -0.03957
 67 O     0.00642   -0.00650   -0.00746
 68 O    -0.03054   -0.00922   -0.03458
 69 O    -0.00029   -0.00481   -0.00621
 70 O    -0.02712   -0.00478    0.05417
 71 O     0.00839   -0.02768    0.04288
 72 O    -0.00937    0.00621   -0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175546    1.498829   14.203356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454824    3.712913   14.169420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725840    1.496901   14.211611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001988    3.713420   14.217410    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296844    4.461469   16.274965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034199    2.220303   16.292738    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731119    4.472202   16.380709    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443285    2.281780   16.352063    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735571    5.926241   14.214201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022836    8.162663   14.189848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305270    5.934528   14.192928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589943    8.168586   14.184661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588707    6.698172   16.269729    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307561    8.907223   16.284253    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021312    6.695292   16.283850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303406    1.485461   14.185478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594495    3.712773   14.190123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136055    4.480621   16.277199    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573519    2.223994   16.272816    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165445    5.937889   14.186578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452905    8.160844   14.182920    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730562    8.927137   16.271437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445660    6.720661   16.275796    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170940    8.927945   16.265543    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288289    1.214058   20.036089    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970614    2.057624   19.163998    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880577    2.054051   21.072757    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922186    4.250509   20.035115    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347821    3.922092   17.270506    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618020    3.566531   20.092283    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014510    4.644088   19.029816    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529157    1.262758   20.931543    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249441    3.430639   20.354069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434607    5.902590   20.784899    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729215    6.650059   20.966254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802241    8.700329   20.048983    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017639    8.856366   19.052334    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598510    7.818119   20.450476    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978271    8.448537   18.972973    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687944    5.594111   20.465427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606894    7.194775   20.564955    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470662    2.096918   20.015448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891800    4.206531   19.796761    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096934    8.675946   19.927434    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906772    2.127851   21.257044    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036185    6.777059   21.070115    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822977    8.715227   20.008038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098942    4.457481   19.994895    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157794    6.408767   20.834874    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:44  -5.69   +inf  -266.372312    2             
iter:   2  07:42:48  -6.71  -4.33  -266.372115    2             
iter:   3  07:43:53  -6.96  -4.54  -266.372053    2             
iter:   4  07:44:58  -6.64  -4.67  -266.372003    2             
iter:   5  07:46:03  -7.20  -5.08  -266.371995    2             
iter:   6  07:47:08  -7.98  -5.24  -266.371995    2             

Converged after 6 iterations.

Dipole moment: (30.509462, 24.671938, -1.103279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.390761
Potential:     +455.545954
External:        +0.000000
XC:            -125.148014
Entropy (-ST):   -0.539990
Local:          +10.890822
--------------------------
Free energy:   -266.641990
Extrapolated:  -266.371995

Fermi level: -3.23159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51206    0.23573
  0   295     -3.39658    0.20972
  0   296     -3.35699    0.19450
  0   297     -3.24861    0.13561

  1   294     -3.63699    0.24574
  1   295     -3.51300    0.23586
  1   296     -3.46335    0.22758
  1   297     -3.34512    0.18920



Forces in eV/Ang:
  0 Cu    0.01509    0.00311    0.04371
  1 Cu   -0.00453   -0.01419    0.03925
  2 Cu   -0.01016    0.00534    0.03916
  3 Cu    0.00182   -0.00568    0.04498
  4 Cu    0.04578   -0.01983   -0.05807
  5 Cu    0.00681    0.01763   -0.02256
  6 Cu   -0.02165    0.04976    0.01569
  7 Cu   -0.03214    0.00811    0.00303
  8 Cu   -0.00325    0.00592   -0.00217
  9 Cu   -0.00549    0.00842   -0.00355
 10 Cu   -0.00488    0.00554   -0.00465
 11 Cu   -0.00060    0.00479   -0.00457
 12 Cu   -0.00267    0.01941    0.00251
 13 Cu   -0.00572    0.00986    0.00209
 14 Cu   -0.00467    0.00889   -0.00066
 15 Cu   -0.01054   -0.02756   -0.01572
 16 Cu    0.00630    0.00923    0.02921
 17 Cu   -0.00249    0.00745    0.03150
 18 Cu   -0.00286    0.00255    0.05556
 19 Cu    0.00410    0.01358    0.03866
 20 Cu    0.00011   -0.00224   -0.02887
 21 Cu   -0.00780   -0.01344    0.00835
 22 Cu   -0.01092    0.00527   -0.05930
 23 Cu   -0.00522    0.00411    0.00825
 24 Cu   -0.00192    0.00822   -0.00257
 25 Cu   -0.00354    0.00874   -0.00217
 26 Cu   -0.00653    0.00858   -0.00175
 27 Cu    0.00159    0.00543    0.00661
 28 Cu   -0.00812    0.01439   -0.00035
 29 Cu   -0.01396    0.00538    0.00584
 30 Cu   -0.00367   -0.00508    0.06051
 31 Cu    0.00364   -0.00760    0.04329
 32 Cu    0.02838    0.02120   -0.02239
 33 Cu   -0.02493   -0.02111   -0.07745
 34 Cu   -0.00623    0.01134    0.00646
 35 Cu   -0.00473    0.00554   -0.00155
 36 Cu    0.00398    0.00849    0.01028
 37 Cu   -0.01711    0.01057   -0.00640
 38 Cu   -0.00196    0.00343    0.05457
 39 Cu   -0.00015   -0.00132    0.04818
 40 Cu   -0.00642    0.00488   -0.06402
 41 Cu    0.01472   -0.02793   -0.01639
 42 Cu    0.02378    0.04804   -0.06349
 43 Cu   -0.00267    0.00386    0.00991
 44 Cu   -0.00381    0.01670   -0.00501
 45 Cu   -0.00472    0.00738   -0.00366
 46 Cu   -0.00751    0.00732    0.00219
 47 Cu   -0.01002    0.00824   -0.00368
 48 H     0.01362   -0.01523    0.00212
 49 H     0.04157    0.00431    0.07044
 50 H     0.01033    0.00189   -0.02189
 51 H     0.00298    0.00469   -0.03528
 52 H     0.12768   -0.26766   -0.02598
 53 H     0.01362    0.01131   -0.00649
 54 H    -0.00982    0.01352   -0.03618
 55 H     0.00293    0.01556   -0.02415
 56 H     0.00300    0.00089   -0.04989
 57 H    -0.00044    0.00339    0.00075
 58 H    -0.00426   -0.00339   -0.00081
 59 H     0.01286   -0.00103   -0.00240
 60 H     0.00545    0.00652   -0.04033
 61 H     0.00061    0.00191   -0.00464
 62 H     0.00134   -0.00125   -0.00052
 63 H    -0.00196   -0.00428   -0.01930
 64 H     0.00251   -0.00996   -0.00093
 65 O    -0.06383    0.01705   -0.07264
 66 O    -0.00303    0.01339   -0.03957
 67 O     0.00392   -0.00430   -0.00647
 68 O    -0.02689   -0.00639   -0.03317
 69 O    -0.00074   -0.00431   -0.00681
 70 O    -0.02308   -0.00374    0.04260
 71 O     0.00932   -0.02360    0.03407
 72 O    -0.00836    0.00421   -0.00473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175524    1.498867   14.203349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454791    3.712957   14.169397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725800    1.496941   14.211609    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001964    3.713447   14.217397    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296791    4.461570   16.274977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034175    2.220354   16.292734    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731074    4.472264   16.380720    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443224    2.281689   16.352022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735538    5.926265   14.214237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022820    8.162705   14.189839    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305246    5.934572   14.192915    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589908    8.168635   14.184651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588696    6.698211   16.269749    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307515    8.907299   16.284252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021226    6.695330   16.283880    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303377    1.485517   14.185500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594460    3.712806   14.190113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136034    4.480692   16.277242    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573420    2.224050   16.272794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165422    5.937912   14.186618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452882    8.160926   14.182896    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730524    8.927203   16.271426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445612    6.720717   16.275801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170886    8.928003   16.265531    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288354    1.213956   20.036076    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970739    2.057629   19.164475    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880669    2.054016   21.072814    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922205    4.250504   20.035143    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347794    3.921272   17.270282    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618057    3.566593   20.092255    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014608    4.644079   19.029580    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529205    1.262813   20.931584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249464    3.430636   20.354040    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434608    5.902613   20.784857    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729213    6.650067   20.966257    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802315    8.700338   20.048968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017689    8.856493   19.052122    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598518    7.818118   20.450450    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978284    8.448519   18.972960    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687937    5.594097   20.465418    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606925    7.194748   20.564941    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470292    2.097007   20.015048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891786    4.206570   19.796765    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096960    8.675917   19.927383    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906661    2.127763   21.257064    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036208    6.777039   21.070079    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822850    8.715222   20.008295    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098974    4.457335   19.995110    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157777    6.408835   20.834857    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:45  -5.70   +inf  -266.372618    2             
iter:   2  07:51:50  -6.88  -4.40  -266.372463    2             
iter:   3  07:52:55  -6.92  -4.52  -266.372401    2             
iter:   4  07:53:59  -6.09  -4.57  -266.372382    2             
iter:   5  07:55:04  -6.75  -4.86  -266.372341    2             
iter:   6  07:56:09  -7.70  -5.11  -266.372340    2             

Converged after 6 iterations.

Dipole moment: (30.510006, 24.662596, -1.103207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.392752
Potential:     +455.548610
External:        +0.000000
XC:            -125.149313
Entropy (-ST):   -0.539985
Local:          +10.891108
--------------------------
Free energy:   -266.642332
Extrapolated:  -266.372340

Fermi level: -3.23159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51205    0.23573
  0   295     -3.39658    0.20972
  0   296     -3.35701    0.19451
  0   297     -3.24860    0.13561

  1   294     -3.63702    0.24574
  1   295     -3.51296    0.23585
  1   296     -3.46334    0.22758
  1   297     -3.34510    0.18920



Forces in eV/Ang:
  0 Cu    0.01488    0.00286    0.04358
  1 Cu   -0.00463   -0.01375    0.03940
  2 Cu   -0.00998    0.00507    0.03910
  3 Cu    0.00183   -0.00532    0.04504
  4 Cu    0.04600   -0.01927   -0.05849
  5 Cu    0.00673    0.01747   -0.02318
  6 Cu   -0.02167    0.05002    0.01566
  7 Cu   -0.03200    0.00836    0.00292
  8 Cu   -0.00355    0.00622   -0.00232
  9 Cu   -0.00547    0.00858   -0.00326
 10 Cu   -0.00446    0.00586   -0.00478
 11 Cu   -0.00019    0.00521   -0.00444
 12 Cu   -0.00227    0.02012    0.00216
 13 Cu   -0.00721    0.01010    0.00123
 14 Cu   -0.00510    0.00894   -0.00093
 15 Cu   -0.01016   -0.02665   -0.01486
 16 Cu    0.00633    0.00940    0.02902
 17 Cu   -0.00228    0.00704    0.03113
 18 Cu   -0.00297    0.00279    0.05543
 19 Cu    0.00390    0.01316    0.03821
 20 Cu    0.00018   -0.00246   -0.02870
 21 Cu   -0.00806   -0.01365    0.00848
 22 Cu   -0.01069    0.00514   -0.05929
 23 Cu   -0.00506    0.00435    0.00807
 24 Cu   -0.00165    0.00733   -0.00228
 25 Cu   -0.00360    0.00867   -0.00158
 26 Cu   -0.00671    0.00774   -0.00167
 27 Cu    0.00072    0.00479    0.00650
 28 Cu   -0.00866    0.01279   -0.00098
 29 Cu   -0.01297    0.00544    0.00601
 30 Cu   -0.00365   -0.00524    0.06034
 31 Cu    0.00373   -0.00718    0.04349
 32 Cu    0.02828    0.02141   -0.02245
 33 Cu   -0.02519   -0.02061   -0.07798
 34 Cu   -0.00625    0.01143    0.00586
 35 Cu   -0.00502    0.00596   -0.00136
 36 Cu    0.00415    0.00871    0.01081
 37 Cu   -0.01566    0.01132   -0.00793
 38 Cu   -0.00187    0.00370    0.05447
 39 Cu   -0.00017   -0.00171    0.04784
 40 Cu   -0.00614    0.00442   -0.06374
 41 Cu    0.01434   -0.02840   -0.01614
 42 Cu    0.02376    0.04827   -0.06362
 43 Cu   -0.00267    0.00408    0.00972
 44 Cu   -0.00383    0.01548   -0.00489
 45 Cu   -0.00445    0.00705   -0.00300
 46 Cu   -0.00735    0.00681    0.00255
 47 Cu   -0.00959    0.00786   -0.00402
 48 H     0.00708   -0.00579    0.00097
 49 H     0.01890    0.00218    0.03244
 50 H     0.00257    0.00254   -0.02058
 51 H     0.00179    0.00477   -0.03493
 52 H     0.12735   -0.26798   -0.02596
 53 H     0.01032    0.00584   -0.00568
 54 H    -0.00780    0.00959   -0.01617
 55 H    -0.00021    0.00897   -0.02638
 56 H     0.00251    0.00152   -0.05032
 57 H     0.00020    0.00180    0.00031
 58 H    -0.00386   -0.00340   -0.00090
 59 H     0.00662   -0.00119   -0.00167
 60 H     0.00097    0.00327   -0.01821
 61 H     0.00057    0.00174   -0.00467
 62 H     0.00112   -0.00167   -0.00219
 63 H    -0.00122   -0.00258   -0.01870
 64 H     0.00003   -0.00670   -0.00206
 65 O    -0.03311    0.00573   -0.03224
 66 O    -0.00147    0.01293   -0.03941
 67 O     0.00188   -0.00197   -0.00466
 68 O    -0.01573    0.00050   -0.03182
 69 O    -0.00178   -0.00267   -0.00659
 70 O    -0.01078   -0.00059    0.01835
 71 O     0.01126   -0.01293    0.01229
 72 O    -0.00662   -0.00109   -0.00444

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175488    1.498929   14.203338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454737    3.713028   14.169362    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725739    1.497005   14.211605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001927    3.713491   14.217377    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296706    4.461738   16.274993    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034131    2.220435   16.292721    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731001    4.472362   16.380736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443127    2.281545   16.351959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735485    5.926307   14.214293    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022794    8.162772   14.189825    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305208    5.934643   14.192895    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589851    8.168713   14.184635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.698271   16.269780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307437    8.907417   16.284245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021090    6.695395   16.283929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303330    1.485608   14.185535    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594402    3.712861   14.190098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136001    4.480808   16.277315    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573266    2.224143   16.272745    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165385    5.937950   14.186681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452846    8.161056   14.182857    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730463    8.927308   16.271414    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445534    6.720808   16.275811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170799    8.928095   16.265508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288430    1.213836   20.036051    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970838    2.057631   19.165070    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880783    2.053963   21.072912    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922230    4.250496   20.035187    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347752    3.919946   17.269922    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618103    3.566667   20.092213    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014772    4.644047   19.029289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529266    1.262872   20.931641    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249500    3.430633   20.353991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434611    5.902643   20.784787    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729212    6.650080   20.966262    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802407    8.700351   20.048947    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017748    8.856680   19.051880    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598530    7.818114   20.450409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978304    8.448488   18.972932    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687930    5.594081   20.465405    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606965    7.194718   20.564914    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469825    2.097101   20.014578    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891770    4.206633   19.796773    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096989    8.675883   19.927309    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906528    2.127651   21.257104    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036240    6.777014   21.070022    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822696    8.715226   20.008603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099035    4.457145   19.995364    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157757    6.408922   20.834829    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:48  -6.07   +inf  -266.372862    2             
iter:   2  08:00:53  -6.76  -4.22  -266.372812    2             
iter:   3  08:01:58  -7.32  -4.35  -266.372789    2             
iter:   4  08:03:02  -6.61  -4.53  -266.372772    2             
iter:   5  08:04:07  -7.47  -4.71  -266.372751    2             

Converged after 5 iterations.

Dipole moment: (30.510839, 24.649170, -1.103175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.357382
Potential:     +455.517868
External:        +0.000000
XC:            -125.155106
Entropy (-ST):   -0.539990
Local:          +10.891865
--------------------------
Free energy:   -266.642746
Extrapolated:  -266.372751

Fermi level: -3.23167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51211    0.23573
  0   295     -3.39664    0.20971
  0   296     -3.35714    0.19453
  0   297     -3.24866    0.13560

  1   294     -3.63715    0.24574
  1   295     -3.51301    0.23585
  1   296     -3.46342    0.22758
  1   297     -3.34516    0.18919



Forces in eV/Ang:
  0 Cu    0.01487    0.00302    0.04348
  1 Cu   -0.00461   -0.01418    0.03915
  2 Cu   -0.00996    0.00522    0.03895
  3 Cu    0.00185   -0.00571    0.04479
  4 Cu    0.04601   -0.01956   -0.05880
  5 Cu    0.00670    0.01743   -0.02348
  6 Cu   -0.02171    0.04964    0.01532
  7 Cu   -0.03201    0.00827    0.00271
  8 Cu   -0.00353    0.00540   -0.00309
  9 Cu   -0.00520    0.00829   -0.00338
 10 Cu   -0.00409    0.00504   -0.00559
 11 Cu   -0.00012    0.00509   -0.00477
 12 Cu   -0.00199    0.01945    0.00174
 13 Cu   -0.00711    0.00992    0.00143
 14 Cu   -0.00495    0.00715   -0.00176
 15 Cu   -0.01010   -0.02346   -0.01447
 16 Cu    0.00631    0.00922    0.02879
 17 Cu   -0.00228    0.00747    0.03094
 18 Cu   -0.00296    0.00262    0.05518
 19 Cu    0.00390    0.01359    0.03805
 20 Cu    0.00015   -0.00192   -0.02895
 21 Cu   -0.00808   -0.01351    0.00838
 22 Cu   -0.01071    0.00528   -0.05936
 23 Cu   -0.00496    0.00457    0.00787
 24 Cu   -0.00170    0.00716   -0.00269
 25 Cu   -0.00356    0.00878   -0.00173
 26 Cu   -0.00644    0.00748   -0.00212
 27 Cu    0.00058    0.00504    0.00541
 28 Cu   -0.00821    0.01218   -0.00129
 29 Cu   -0.01240    0.00538    0.00465
 30 Cu   -0.00366   -0.00509    0.06006
 31 Cu    0.00370   -0.00761    0.04321
 32 Cu    0.02822    0.02132   -0.02282
 33 Cu   -0.02526   -0.02094   -0.07833
 34 Cu   -0.00618    0.01063    0.00479
 35 Cu   -0.00476    0.00583   -0.00175
 36 Cu    0.00463    0.00638    0.00960
 37 Cu   -0.01484    0.01090   -0.00610
 38 Cu   -0.00187    0.00353    0.05426
 39 Cu   -0.00016   -0.00130    0.04763
 40 Cu   -0.00619    0.00488   -0.06382
 41 Cu    0.01432   -0.02798   -0.01619
 42 Cu    0.02374    0.04843   -0.06379
 43 Cu   -0.00243    0.00438    0.00936
 44 Cu   -0.00370    0.01508   -0.00489
 45 Cu   -0.00444    0.00605   -0.00501
 46 Cu   -0.00703    0.00803    0.00064
 47 Cu   -0.00943    0.00703   -0.00448
 48 H    -0.00229    0.00609   -0.00228
 49 H    -0.00769    0.00026   -0.01010
 50 H    -0.00587    0.00289   -0.01971
 51 H     0.00062    0.00463   -0.03400
 52 H     0.12697   -0.26933   -0.02670
 53 H     0.00560   -0.00185   -0.00421
 54 H    -0.00541    0.00413    0.00634
 55 H    -0.00393    0.00151   -0.02853
 56 H     0.00206    0.00220   -0.05098
 57 H     0.00077    0.00023    0.00014
 58 H    -0.00329   -0.00334   -0.00091
 59 H    -0.00170   -0.00135    0.00038
 60 H    -0.00424    0.00043    0.00644
 61 H     0.00059    0.00169   -0.00482
 62 H     0.00074   -0.00196   -0.00400
 63 H    -0.00034   -0.00048   -0.01786
 64 H    -0.00263   -0.00304   -0.00289
 65 O    -0.01988    0.00115   -0.00969
 66 O     0.00070    0.01195   -0.03851
 67 O     0.00034   -0.00029   -0.00323
 68 O    -0.01002    0.00327   -0.03007
 69 O    -0.00232   -0.00151   -0.00687
 70 O    -0.00540    0.00292    0.00595
 71 O     0.01392   -0.00968    0.00056
 72 O    -0.00515   -0.00358   -0.00433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175485    1.498933   14.203336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454733    3.713033   14.169359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725734    1.497010   14.211604    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001924    3.713495   14.217375    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296700    4.461751   16.274993    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034127    2.220441   16.292719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730995    4.472369   16.380736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443119    2.281537   16.351955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735481    5.926311   14.214297    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022792    8.162777   14.189824    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305205    5.934649   14.192894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589846    8.168718   14.184634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588673    6.698276   16.269782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307431    8.907425   16.284244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021080    6.695400   16.283932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303326    1.485614   14.185537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594397    3.712865   14.190097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135999    4.480815   16.277320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573256    2.224150   16.272741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165382    5.937953   14.186686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452843    8.161065   14.182854    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730459    8.927316   16.271413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445528    6.720816   16.275810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170793    8.928101   16.265506    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288427    1.213838   20.036047    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970819    2.057629   19.165072    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880783    2.053959   21.072920    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922231    4.250496   20.035191    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347749    3.919844   17.269894    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618103    3.566666   20.092211    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014787    4.644040   19.029289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529267    1.262869   20.931642    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249502    3.430634   20.353986    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434612    5.902643   20.784782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729213    6.650080   20.966262    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802406    8.700352   20.048947    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017747    8.856691   19.051887    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598530    7.818113   20.450406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978305    8.448485   18.972928    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687931    5.594082   20.465405    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606965    7.194720   20.564910    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469810    2.097100   20.014573    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891770    4.206637   19.796774    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096989    8.675883   19.927306    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906526    2.127648   21.257109    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036242    6.777014   21.070017    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822693    8.715230   20.008608    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099043    4.457137   19.995366    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157757    6.408925   20.834827    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:52  -6.09   +inf  -266.373346    2             
iter:   2  08:09:56  -5.80  -3.88  -266.373109    2             
iter:   3  08:11:01  -6.67  -4.01  -266.372812    2             
iter:   4  08:12:06  -7.16  -4.84  -266.372788    2             
iter:   5  08:13:11  -8.43  -5.20  -266.372784    2             

Converged after 5 iterations.

Dipole moment: (30.512157, 24.648286, -1.103230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.422621
Potential:     +455.577439
External:        +0.000000
XC:            -125.148250
Entropy (-ST):   -0.539981
Local:          +10.890639
--------------------------
Free energy:   -266.642774
Extrapolated:  -266.372784

Fermi level: -3.23175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51223    0.23573
  0   295     -3.39672    0.20971
  0   296     -3.35720    0.19452
  0   297     -3.24873    0.13559

  1   294     -3.63726    0.24574
  1   295     -3.51311    0.23585
  1   296     -3.46350    0.22758
  1   297     -3.34525    0.18919



Forces in eV/Ang:
  0 Cu    0.01488    0.00294    0.04331
  1 Cu   -0.00461   -0.01403    0.03898
  2 Cu   -0.00999    0.00515    0.03876
  3 Cu    0.00184   -0.00560    0.04467
  4 Cu    0.04601   -0.01956   -0.05882
  5 Cu    0.00671    0.01750   -0.02356
  6 Cu   -0.02175    0.04977    0.01522
  7 Cu   -0.03208    0.00835    0.00269
  8 Cu   -0.00373    0.00619   -0.00238
  9 Cu   -0.00551    0.00804   -0.00330
 10 Cu   -0.00444    0.00584   -0.00512
 11 Cu   -0.00031    0.00505   -0.00440
 12 Cu   -0.00224    0.01815    0.00333
 13 Cu   -0.00634    0.01056    0.00343
 14 Cu   -0.00504    0.00693   -0.00038
 15 Cu   -0.01082   -0.02695   -0.01410
 16 Cu    0.00631    0.00929    0.02848
 17 Cu   -0.00232    0.00733    0.03068
 18 Cu   -0.00297    0.00269    0.05494
 19 Cu    0.00395    0.01345    0.03778
 20 Cu    0.00013   -0.00209   -0.02910
 21 Cu   -0.00812   -0.01350    0.00827
 22 Cu   -0.01070    0.00531   -0.05951
 23 Cu   -0.00496    0.00474    0.00726
 24 Cu   -0.00185    0.00763   -0.00264
 25 Cu   -0.00372    0.00887   -0.00186
 26 Cu   -0.00658    0.00804   -0.00182
 27 Cu   -0.00010    0.00603    0.00621
 28 Cu   -0.00775    0.01408    0.00050
 29 Cu   -0.01204    0.00589    0.00522
 30 Cu   -0.00364   -0.00518    0.05994
 31 Cu    0.00371   -0.00748    0.04303
 32 Cu    0.02827    0.02139   -0.02279
 33 Cu   -0.02525   -0.02092   -0.07834
 34 Cu   -0.00629    0.01119    0.00550
 35 Cu   -0.00493    0.00572   -0.00122
 36 Cu    0.00381    0.00653    0.01124
 37 Cu   -0.01578    0.01104   -0.00457
 38 Cu   -0.00186    0.00360    0.05398
 39 Cu   -0.00017   -0.00143    0.04741
 40 Cu   -0.00616    0.00476   -0.06388
 41 Cu    0.01429   -0.02808   -0.01628
 42 Cu    0.02373    0.04851   -0.06387
 43 Cu   -0.00279    0.00454    0.00879
 44 Cu   -0.00394    0.01555   -0.00519
 45 Cu   -0.00449    0.00800   -0.00325
 46 Cu   -0.00764    0.00769    0.00147
 47 Cu   -0.01074    0.00922   -0.00304
 48 H    -0.00177    0.00714   -0.00010
 49 H    -0.00732   -0.00084   -0.01354
 50 H    -0.00685    0.00373   -0.01931
 51 H     0.00047    0.00455   -0.03445
 52 H     0.12714   -0.26643   -0.02543
 53 H     0.00540   -0.00196   -0.00479
 54 H    -0.00607    0.00514    0.00758
 55 H    -0.00397    0.00078   -0.02940
 56 H     0.00200    0.00245   -0.05088
 57 H     0.00069   -0.00017    0.00020
 58 H    -0.00336   -0.00341   -0.00087
 59 H    -0.00185   -0.00113   -0.00082
 60 H    -0.00377   -0.00071    0.00755
 61 H     0.00025    0.00175   -0.00441
 62 H     0.00061   -0.00165   -0.00387
 63 H     0.00002   -0.00045   -0.01758
 64 H    -0.00289   -0.00287   -0.00310
 65 O     0.01530   -0.00736    0.02923
 66 O     0.00176    0.01019   -0.03874
 67 O     0.00143   -0.00030   -0.00223
 68 O     0.00119    0.01082   -0.03167
 69 O    -0.00367   -0.00006   -0.00487
 70 O     0.00770    0.00439   -0.01700
 71 O     0.01239    0.00312   -0.02028
 72 O    -0.00386   -0.00906   -0.00284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175479    1.498942   14.203334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454725    3.713043   14.169354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725725    1.497019   14.211603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001919    3.713501   14.217371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296687    4.461775   16.274996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034119    2.220454   16.292718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730983    4.472381   16.380738    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443104    2.281517   16.351947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735473    5.926318   14.214305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022788    8.162787   14.189821    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305199    5.934660   14.192891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589838    8.168730   14.184631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588669    6.698286   16.269786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307420    8.907443   16.284243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021061    6.695411   16.283939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303319    1.485628   14.185541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594388    3.712874   14.190095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135994    4.480830   16.277332    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573234    2.224165   16.272734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165377    5.937959   14.186694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452837    8.161084   14.182848    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730450    8.927332   16.271410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445517    6.720831   16.275810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170779    8.928116   16.265502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288422    1.213844   20.036040    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970781    2.057624   19.165073    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880782    2.053953   21.072937    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922232    4.250494   20.035199    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347742    3.919641   17.269840    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618101    3.566662   20.092207    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014816    4.644025   19.029292    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529269    1.262863   20.931645    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249507    3.430635   20.353977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434614    5.902644   20.784771    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729214    6.650082   20.966263    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802403    8.700354   20.048947    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017746    8.856712   19.051901    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598532    7.818113   20.450399    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978307    8.448479   18.972920    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687931    5.594084   20.465405    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606965    7.194723   20.564904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469806    2.097093   20.014592    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891772    4.206644   19.796775    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096990    8.675882   19.927299    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906530    2.127645   21.257117    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036244    6.777014   21.070010    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822696    8.715238   20.008603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099056    4.457130   19.995357    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157759    6.408927   20.834824    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:58  -6.28   +inf  -266.373213    2             
iter:   2  08:16:02  -5.97  -3.98  -266.373050    2             
iter:   3  08:17:07  -6.89  -4.09  -266.372852    2             
iter:   4  08:18:12  -7.69  -5.33  -266.372847    2             

Converged after 4 iterations.

Dipole moment: (30.512705, 24.646082, -1.103766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.470055
Potential:     +455.620028
External:        +0.000000
XC:            -125.143416
Entropy (-ST):   -0.539973
Local:          +10.890582
--------------------------
Free energy:   -266.642834
Extrapolated:  -266.372847

Fermi level: -3.23193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51242    0.23573
  0   295     -3.39688    0.20971
  0   296     -3.35736    0.19451
  0   297     -3.24891    0.13559

  1   294     -3.63746    0.24574
  1   295     -3.51329    0.23585
  1   296     -3.46368    0.22758
  1   297     -3.34544    0.18920



Forces in eV/Ang:
  0 Cu    0.01501    0.00297    0.04371
  1 Cu   -0.00460   -0.01406    0.03929
  2 Cu   -0.01009    0.00520    0.03914
  3 Cu    0.00184   -0.00559    0.04515
  4 Cu    0.04585   -0.01956   -0.05812
  5 Cu    0.00670    0.01764   -0.02287
  6 Cu   -0.02169    0.04992    0.01575
  7 Cu   -0.03209    0.00823    0.00328
  8 Cu   -0.00366    0.00578   -0.00235
  9 Cu   -0.00534    0.00834   -0.00262
 10 Cu   -0.00434    0.00548   -0.00479
 11 Cu   -0.00021    0.00519   -0.00416
 12 Cu   -0.00241    0.01909    0.00438
 13 Cu   -0.00659    0.01049    0.00438
 14 Cu   -0.00458    0.00715   -0.00023
 15 Cu   -0.01050   -0.02514   -0.01314
 16 Cu    0.00632    0.00939    0.02914
 17 Cu   -0.00248    0.00733    0.03138
 18 Cu   -0.00291    0.00268    0.05555
 19 Cu    0.00409    0.01348    0.03850
 20 Cu    0.00011   -0.00223   -0.02875
 21 Cu   -0.00796   -0.01342    0.00868
 22 Cu   -0.01082    0.00534   -0.05897
 23 Cu   -0.00514    0.00459    0.00830
 24 Cu   -0.00201    0.00760   -0.00193
 25 Cu   -0.00365    0.00864   -0.00128
 26 Cu   -0.00633    0.00792   -0.00129
 27 Cu    0.00054    0.00567    0.00748
 28 Cu   -0.00790    0.01323    0.00160
 29 Cu   -0.01273    0.00545    0.00650
 30 Cu   -0.00368   -0.00527    0.06030
 31 Cu    0.00370   -0.00746    0.04339
 32 Cu    0.02827    0.02132   -0.02222
 33 Cu   -0.02516   -0.02087   -0.07757
 34 Cu   -0.00628    0.01104    0.00583
 35 Cu   -0.00497    0.00589   -0.00116
 36 Cu    0.00385    0.00655    0.01066
 37 Cu   -0.01559    0.01104   -0.00276
 38 Cu   -0.00193    0.00358    0.05463
 39 Cu   -0.00014   -0.00143    0.04800
 40 Cu   -0.00640    0.00478   -0.06343
 41 Cu    0.01454   -0.02801   -0.01588
 42 Cu    0.02368    0.04833   -0.06323
 43 Cu   -0.00256    0.00447    0.00982
 44 Cu   -0.00390    0.01536   -0.00405
 45 Cu   -0.00480    0.00656   -0.00310
 46 Cu   -0.00734    0.00825    0.00236
 47 Cu   -0.01002    0.00762   -0.00180
 48 H    -0.00195    0.00630   -0.00098
 49 H    -0.00665   -0.00067   -0.01160
 50 H    -0.00646    0.00350   -0.01964
 51 H     0.00057    0.00452   -0.03426
 52 H     0.12721   -0.26706   -0.02572
 53 H     0.00555   -0.00157   -0.00461
 54 H    -0.00606    0.00496    0.00688
 55 H    -0.00391    0.00104   -0.02912
 56 H     0.00203    0.00243   -0.05091
 57 H     0.00070   -0.00008    0.00031
 58 H    -0.00336   -0.00335   -0.00091
 59 H    -0.00161   -0.00116   -0.00025
 60 H    -0.00363   -0.00031    0.00656
 61 H     0.00029    0.00175   -0.00451
 62 H     0.00056   -0.00165   -0.00375
 63 H    -0.00011   -0.00052   -0.01765
 64 H    -0.00286   -0.00289   -0.00291
 65 O     0.00286   -0.00457    0.01513
 66 O     0.00184    0.01038   -0.03904
 67 O     0.00148   -0.00091   -0.00287
 68 O    -0.00218    0.00801   -0.03117
 69 O    -0.00322   -0.00036   -0.00567
 70 O     0.00348    0.00423   -0.00841
 71 O     0.01337   -0.00145   -0.01300
 72 O    -0.00437   -0.00724   -0.00343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175470    1.498955   14.203330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454712    3.713059   14.169346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725712    1.497033   14.211601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001910    3.713512   14.217367    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296669    4.461813   16.275001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034108    2.220473   16.292717    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730967    4.472399   16.380742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443082    2.281488   16.351936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735461    5.926328   14.214317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022782    8.162802   14.189818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305191    5.934677   14.192887    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589825    8.168747   14.184627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588662    6.698301   16.269793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307403    8.907469   16.284243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021032    6.695426   16.283950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303308    1.485648   14.185547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594375    3.712886   14.190091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135986    4.480852   16.277349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573201    2.224187   16.272726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165368    5.937969   14.186708    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452829    8.161113   14.182840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730436    8.927356   16.271408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445499    6.720855   16.275811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170759    8.928137   16.265498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288413    1.213852   20.036029    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970725    2.057617   19.165074    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880781    2.053943   21.072963    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922234    4.250492   20.035210    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347733    3.919338   17.269758    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618098    3.566657   20.092201    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014859    4.644004   19.029296    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529272    1.262853   20.931650    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249513    3.430637   20.353964    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434616    5.902646   20.784754    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729215    6.650085   20.966264    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802400    8.700357   20.048945    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017744    8.856743   19.051923    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598534    7.818112   20.450390    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978311    8.448471   18.972908    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687933    5.594087   20.465404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606966    7.194727   20.564895    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469802    2.097082   20.014621    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891775    4.206654   19.796778    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096993    8.675880   19.927288    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906537    2.127642   21.257130    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036248    6.777014   21.069998    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822701    8.715252   20.008593    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099076    4.457121   19.995342    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157761    6.408929   20.834820    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:51  -6.69   +inf  -266.373042    2             
iter:   2  08:21:56  -6.39  -4.19  -266.373026    2             
iter:   3  08:23:01  -7.31  -4.30  -266.372933    1             
iter:   4  08:24:06  -7.98  -5.36  -266.372935    2             

Converged after 4 iterations.

Dipole moment: (30.514260, 24.643107, -1.103419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.430840
Potential:     +455.584738
External:        +0.000000
XC:            -125.147417
Entropy (-ST):   -0.539978
Local:          +10.890573
--------------------------
Free energy:   -266.642924
Extrapolated:  -266.372935

Fermi level: -3.23180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51227    0.23573
  0   295     -3.39676    0.20971
  0   296     -3.35725    0.19452
  0   297     -3.24879    0.13559

  1   294     -3.63732    0.24574
  1   295     -3.51315    0.23585
  1   296     -3.46355    0.22758
  1   297     -3.34530    0.18919



Forces in eV/Ang:
  0 Cu    0.01504    0.00289    0.04346
  1 Cu   -0.00456   -0.01403    0.03908
  2 Cu   -0.01012    0.00512    0.03892
  3 Cu    0.00183   -0.00556    0.04489
  4 Cu    0.04588   -0.01946   -0.05846
  5 Cu    0.00669    0.01758   -0.02332
  6 Cu   -0.02171    0.04996    0.01545
  7 Cu   -0.03210    0.00826    0.00287
  8 Cu   -0.00380    0.00598   -0.00225
  9 Cu   -0.00540    0.00818   -0.00307
 10 Cu   -0.00428    0.00569   -0.00494
 11 Cu   -0.00017    0.00512   -0.00420
 12 Cu   -0.00219    0.01822    0.00343
 13 Cu   -0.00631    0.01048    0.00335
 14 Cu   -0.00476    0.00680   -0.00035
 15 Cu   -0.01056   -0.02549   -0.01388
 16 Cu    0.00632    0.00946    0.02879
 17 Cu   -0.00251    0.00729    0.03102
 18 Cu   -0.00287    0.00276    0.05525
 19 Cu    0.00412    0.01343    0.03814
 20 Cu    0.00010   -0.00229   -0.02912
 21 Cu   -0.00802   -0.01334    0.00839
 22 Cu   -0.01079    0.00542   -0.05933
 23 Cu   -0.00502    0.00450    0.00746
 24 Cu   -0.00185    0.00752   -0.00245
 25 Cu   -0.00366    0.00860   -0.00174
 26 Cu   -0.00639    0.00792   -0.00159
 27 Cu    0.00033    0.00560    0.00667
 28 Cu   -0.00778    0.01360    0.00062
 29 Cu   -0.01230    0.00559    0.00571
 30 Cu   -0.00367   -0.00536    0.06005
 31 Cu    0.00367   -0.00744    0.04315
 32 Cu    0.02826    0.02134   -0.02260
 33 Cu   -0.02521   -0.02079   -0.07792
 34 Cu   -0.00615    0.01114    0.00581
 35 Cu   -0.00489    0.00575   -0.00109
 36 Cu    0.00384    0.00632    0.01099
 37 Cu   -0.01569    0.01102   -0.00453
 38 Cu   -0.00196    0.00366    0.05432
 39 Cu   -0.00014   -0.00146    0.04776
 40 Cu   -0.00634    0.00465   -0.06370
 41 Cu    0.01449   -0.02816   -0.01614
 42 Cu    0.02369    0.04848   -0.06356
 43 Cu   -0.00263    0.00438    0.00907
 44 Cu   -0.00395    0.01525   -0.00482
 45 Cu   -0.00452    0.00729   -0.00307
 46 Cu   -0.00746    0.00762    0.00214
 47 Cu   -0.01037    0.00841   -0.00283
 48 H    -0.00147    0.00607   -0.00045
 49 H    -0.00564   -0.00071   -0.00984
 50 H    -0.00607    0.00353   -0.01944
 51 H     0.00063    0.00457   -0.03440
 52 H     0.12708   -0.26683   -0.02567
 53 H     0.00568   -0.00154   -0.00476
 54 H    -0.00597    0.00523    0.00587
 55 H    -0.00374    0.00133   -0.02904
 56 H     0.00203    0.00250   -0.05091
 57 H     0.00068   -0.00006    0.00019
 58 H    -0.00334   -0.00340   -0.00095
 59 H    -0.00137   -0.00112   -0.00063
 60 H    -0.00337   -0.00013    0.00543
 61 H     0.00027    0.00174   -0.00450
 62 H     0.00064   -0.00166   -0.00371
 63 H    -0.00006   -0.00052   -0.01767
 64 H    -0.00269   -0.00309   -0.00300
 65 O     0.00719   -0.00566    0.02015
 66 O     0.00174    0.01024   -0.03886
 67 O     0.00155   -0.00074   -0.00264
 68 O    -0.00122    0.00899   -0.03103
 69 O    -0.00341   -0.00034   -0.00546
 70 O     0.00501    0.00434   -0.01150
 71 O     0.01325    0.00029   -0.01577
 72 O    -0.00405   -0.00790   -0.00330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175458    1.498973   14.203326    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454696    3.713079   14.169336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725694    1.497052   14.211599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001900    3.713526   14.217361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296643    4.461862   16.275007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034093    2.220499   16.292716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730944    4.472424   16.380747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443051    2.281448   16.351921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735445    5.926343   14.214333    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022774    8.162823   14.189814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305179    5.934700   14.192881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589807    8.168771   14.184623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588653    6.698321   16.269803    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307379    8.907505   16.284243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020993    6.695447   16.283965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303294    1.485674   14.185556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594356    3.712903   14.190087    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135976    4.480881   16.277372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573157    2.224216   16.272715    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165357    5.937983   14.186726    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452817    8.161152   14.182829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730417    8.927388   16.271405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445475    6.720886   16.275813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170731    8.928165   16.265493    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288403    1.213863   20.036015    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970651    2.057608   19.165078    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880780    2.053931   21.072997    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922236    4.250490   20.035225    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347720    3.918931   17.269648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618095    3.566650   20.092192    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014917    4.643976   19.029300    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529276    1.262840   20.931656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249522    3.430639   20.353947    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434619    5.902648   20.784732    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729217    6.650089   20.966265    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802396    8.700360   20.048943    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017742    8.856786   19.051950    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598537    7.818110   20.450377    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978315    8.448461   18.972892    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687935    5.594090   20.465404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606966    7.194733   20.564882    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469801    2.097066   20.014668    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891780    4.206668   19.796781    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096996    8.675878   19.927274    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906548    2.127639   21.257146    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036252    6.777015   21.069983    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822710    8.715270   20.008577    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099104    4.457110   19.995319    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157764    6.408931   20.834814    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:45  -6.88   +inf  -266.373151    2             
iter:   2  08:27:50  -6.59  -4.29  -266.373102    2             
iter:   3  08:28:55  -7.53  -4.39  -266.373061    2             

Converged after 3 iterations.

Dipole moment: (30.516287, 24.639059, -1.103665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.491467
Potential:     +455.639318
External:        +0.000000
XC:            -125.141418
Entropy (-ST):   -0.539970
Local:          +10.890492
--------------------------
Free energy:   -266.643046
Extrapolated:  -266.373061

Fermi level: -3.23197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51246    0.23574
  0   295     -3.39694    0.20971
  0   296     -3.35741    0.19451
  0   297     -3.24895    0.13559

  1   294     -3.63754    0.24574
  1   295     -3.51331    0.23585
  1   296     -3.46371    0.22758
  1   297     -3.34547    0.18919



Forces in eV/Ang:
  0 Cu    0.01485    0.00309    0.04356
  1 Cu   -0.00466   -0.01396    0.03924
  2 Cu   -0.00995    0.00530    0.03903
  3 Cu    0.00185   -0.00554    0.04497
  4 Cu    0.04592   -0.01967   -0.05823
  5 Cu    0.00670    0.01780   -0.02300
  6 Cu   -0.02179    0.04972    0.01564
  7 Cu   -0.03212    0.00855    0.00327
  8 Cu   -0.00342    0.00568   -0.00235
  9 Cu   -0.00519    0.00778   -0.00232
 10 Cu   -0.00430    0.00533   -0.00485
 11 Cu   -0.00035    0.00497   -0.00419
 12 Cu   -0.00222    0.01840    0.00433
 13 Cu   -0.00715    0.01033    0.00466
 14 Cu   -0.00463    0.00594   -0.00033
 15 Cu   -0.01045   -0.02461   -0.01261
 16 Cu    0.00630    0.00915    0.02883
 17 Cu   -0.00229    0.00728    0.03099
 18 Cu   -0.00301    0.00255    0.05526
 19 Cu    0.00392    0.01341    0.03809
 20 Cu    0.00010   -0.00194   -0.02866
 21 Cu   -0.00815   -0.01373    0.00868
 22 Cu   -0.01071    0.00509   -0.05906
 23 Cu   -0.00498    0.00469    0.00816
 24 Cu   -0.00218    0.00763   -0.00186
 25 Cu   -0.00374    0.00865   -0.00106
 26 Cu   -0.00618    0.00790   -0.00129
 27 Cu    0.00008    0.00593    0.00724
 28 Cu   -0.00784    0.01316    0.00164
 29 Cu   -0.01211    0.00575    0.00617
 30 Cu   -0.00364   -0.00508    0.06009
 31 Cu    0.00375   -0.00741    0.04330
 32 Cu    0.02825    0.02158   -0.02230
 33 Cu   -0.02518   -0.02101   -0.07781
 34 Cu   -0.00637    0.01084    0.00537
 35 Cu   -0.00477    0.00570   -0.00111
 36 Cu    0.00398    0.00525    0.01087
 37 Cu   -0.01464    0.01086   -0.00245
 38 Cu   -0.00182    0.00346    0.05428
 39 Cu   -0.00017   -0.00148    0.04760
 40 Cu   -0.00621    0.00499   -0.06335
 41 Cu    0.01430   -0.02782   -0.01573
 42 Cu    0.02371    0.04825   -0.06338
 43 Cu   -0.00245    0.00456    0.00962
 44 Cu   -0.00373    0.01540   -0.00385
 45 Cu   -0.00481    0.00690   -0.00286
 46 Cu   -0.00717    0.00879    0.00183
 47 Cu   -0.00982    0.00810   -0.00173
 48 H    -0.00097    0.00510   -0.00048
 49 H    -0.00430   -0.00064   -0.00705
 50 H    -0.00555    0.00341   -0.01942
 51 H     0.00069    0.00453   -0.03432
 52 H     0.12695   -0.26762   -0.02587
 53 H     0.00605   -0.00097   -0.00481
 54 H    -0.00589    0.00528    0.00468
 55 H    -0.00353    0.00177   -0.02882
 56 H     0.00208    0.00248   -0.05089
 57 H     0.00069   -0.00001    0.00017
 58 H    -0.00326   -0.00337   -0.00096
 59 H    -0.00092   -0.00105   -0.00057
 60 H    -0.00302    0.00038    0.00378
 61 H     0.00034    0.00182   -0.00456
 62 H     0.00070   -0.00162   -0.00351
 63 H    -0.00016   -0.00068   -0.01770
 64 H    -0.00261   -0.00314   -0.00294
 65 O     0.00305   -0.00487    0.01560
 66 O     0.00212    0.00994   -0.03878
 67 O     0.00185   -0.00108   -0.00275
 68 O    -0.00208    0.00808   -0.03096
 69 O    -0.00340   -0.00024   -0.00559
 70 O     0.00385    0.00455   -0.00842
 71 O     0.01373   -0.00134   -0.01335
 72 O    -0.00435   -0.00733   -0.00339

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175443    1.498996   14.203321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454675    3.713105   14.169324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725671    1.497076   14.211596    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001886    3.713543   14.217353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296612    4.461924   16.275017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034074    2.220531   16.292716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730916    4.472454   16.380753    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443013    2.281399   16.351903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735425    5.926360   14.214354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022763    8.162848   14.189809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305163    5.934728   14.192875    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589786    8.168801   14.184617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588642    6.698347   16.269816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307350    8.907549   16.284244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020944    6.695474   16.283984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303276    1.485708   14.185568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594333    3.712924   14.190082    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135962    4.480917   16.277402    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573102    2.224252   16.272703    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165343    5.938000   14.186749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452803    8.161200   14.182815    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730394    8.927429   16.271402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445445    6.720926   16.275815    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170697    8.928202   16.265487    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288390    1.213876   20.035998    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970560    2.057595   19.165087    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880779    2.053915   21.073040    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922240    4.250486   20.035244    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347704    3.918418   17.269510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618091    3.566643   20.092181    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014990    4.643941   19.029304    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529281    1.262825   20.931664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249534    3.430642   20.353924    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434624    5.902650   20.784704    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729219    6.650093   20.966266    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802392    8.700365   20.048940    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017740    8.856839   19.051982    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598541    7.818108   20.450362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978321    8.448448   18.972873    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687937    5.594094   20.465403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606967    7.194740   20.564866    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469801    2.097044   20.014726    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891786    4.206684   19.796785    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097000    8.675875   19.927256    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906562    2.127635   21.257167    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036258    6.777016   21.069963    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822721    8.715293   20.008556    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099138    4.457096   19.995289    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157767    6.408934   20.834806    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:51  -6.68   +inf  -266.373229    2             
iter:   2  08:33:56  -7.67  -4.81  -266.373214    2             
iter:   3  08:35:00  -7.96  -5.03  -266.373207    2             

Converged after 3 iterations.

Dipole moment: (30.518286, 24.633292, -1.103126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.339689
Potential:     +455.502449
External:        +0.000000
XC:            -125.156511
Entropy (-ST):   -0.539988
Local:          +10.890538
--------------------------
Free energy:   -266.643200
Extrapolated:  -266.373207

Fermi level: -3.23160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51205    0.23573
  0   295     -3.39656    0.20971
  0   296     -3.35709    0.19454
  0   297     -3.24860    0.13560

  1   294     -3.63713    0.24574
  1   295     -3.51292    0.23585
  1   296     -3.46336    0.22758
  1   297     -3.34507    0.18918



Forces in eV/Ang:
  0 Cu    0.01535    0.00264    0.04341
  1 Cu   -0.00444   -0.01421    0.03887
  2 Cu   -0.01036    0.00493    0.03889
  3 Cu    0.00182   -0.00565    0.04478
  4 Cu    0.04575   -0.01922   -0.05863
  5 Cu    0.00662    0.01756   -0.02377
  6 Cu   -0.02156    0.05036    0.01539
  7 Cu   -0.03203    0.00785    0.00248
  8 Cu   -0.00441    0.00591   -0.00289
  9 Cu   -0.00544    0.00887   -0.00362
 10 Cu   -0.00379    0.00569   -0.00556
 11 Cu    0.00019    0.00547   -0.00432
 12 Cu   -0.00206    0.01810    0.00233
 13 Cu   -0.00525    0.01079    0.00210
 14 Cu   -0.00486    0.00688   -0.00083
 15 Cu   -0.01046   -0.02358   -0.01490
 16 Cu    0.00634    0.00992    0.02893
 17 Cu   -0.00297    0.00736    0.03137
 18 Cu   -0.00263    0.00301    0.05538
 19 Cu    0.00451    0.01355    0.03851
 20 Cu    0.00007   -0.00270   -0.02993
 21 Cu   -0.00777   -0.01278    0.00799
 22 Cu   -0.01097    0.00588   -0.05959
 23 Cu   -0.00507    0.00413    0.00718
 24 Cu   -0.00152    0.00719   -0.00295
 25 Cu   -0.00346    0.00825   -0.00223
 26 Cu   -0.00637    0.00758   -0.00193
 27 Cu    0.00079    0.00508    0.00592
 28 Cu   -0.00750    0.01315   -0.00037
 29 Cu   -0.01243    0.00494    0.00503
 30 Cu   -0.00373   -0.00578    0.06005
 31 Cu    0.00356   -0.00755    0.04301
 32 Cu    0.02819    0.02105   -0.02287
 33 Cu   -0.02529   -0.02050   -0.07800
 34 Cu   -0.00583    0.01106    0.00559
 35 Cu   -0.00491    0.00602   -0.00130
 36 Cu    0.00412    0.00632    0.01017
 37 Cu   -0.01636    0.01120   -0.00571
 38 Cu   -0.00221    0.00387    0.05453
 39 Cu   -0.00009   -0.00138    0.04803
 40 Cu   -0.00677    0.00432   -0.06403
 41 Cu    0.01487   -0.02845   -0.01669
 42 Cu    0.02357    0.04872   -0.06371
 43 Cu   -0.00263    0.00410    0.00884
 44 Cu   -0.00416    0.01440   -0.00517
 45 Cu   -0.00415    0.00609   -0.00428
 46 Cu   -0.00747    0.00702    0.00156
 47 Cu   -0.01074    0.00711   -0.00404
 48 H    -0.00053    0.00448   -0.00021
 49 H    -0.00233   -0.00051   -0.00340
 50 H    -0.00470    0.00336   -0.01941
 51 H     0.00096    0.00463   -0.03446
 52 H     0.12696   -0.26658   -0.02592
 53 H     0.00615   -0.00085   -0.00492
 54 H    -0.00594    0.00573    0.00258
 55 H    -0.00324    0.00232   -0.02859
 56 H     0.00215    0.00260   -0.05089
 57 H     0.00062    0.00008    0.00008
 58 H    -0.00332   -0.00342   -0.00106
 59 H    -0.00044   -0.00107   -0.00076
 60 H    -0.00254    0.00069    0.00163
 61 H     0.00025    0.00170   -0.00457
 62 H     0.00071   -0.00172   -0.00355
 63 H    -0.00012   -0.00067   -0.01776
 64 H    -0.00229   -0.00355   -0.00293
 65 O     0.00209   -0.00423    0.01421
 66 O     0.00186    0.00992   -0.03857
 67 O     0.00188   -0.00143   -0.00294
 68 O    -0.00266    0.00777   -0.03088
 69 O    -0.00332   -0.00040   -0.00575
 70 O     0.00328    0.00433   -0.00746
 71 O     0.01344   -0.00149   -0.01295
 72 O    -0.00408   -0.00719   -0.00347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175424    1.499024   14.203314    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454650    3.713137   14.169309    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725644    1.497106   14.211592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001870    3.713564   14.217344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296573    4.461999   16.275027    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034052    2.220571   16.292714    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730882    4.472491   16.380760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442967    2.281340   16.351880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735401    5.926382   14.214378    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022751    8.162879   14.189802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305145    5.934762   14.192867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589760    8.168836   14.184610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588629    6.698377   16.269831    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307315    8.907604   16.284244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020884    6.695506   16.284006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303254    1.485749   14.185582    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594305    3.712950   14.190076    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135946    4.480961   16.277437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573033    2.224297   16.272687    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165325    5.938020   14.186777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452785    8.161259   14.182798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730365    8.927477   16.271397    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445409    6.720973   16.275817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170655    8.928244   16.265478    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288375    1.213890   20.035978    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970453    2.057580   19.165104    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880779    2.053895   21.073092    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922244    4.250482   20.035266    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347685    3.917796   17.269342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618086    3.566634   20.092168    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015079    4.643899   19.029304    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529288    1.262806   20.931674    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249547    3.430646   20.353897    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434629    5.902653   20.784670    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729222    6.650099   20.966267    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802387    8.700371   20.048937    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017739    8.856905   19.052017    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598546    7.818106   20.450343    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978328    8.448431   18.972849    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687940    5.594099   20.465402    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606969    7.194749   20.564847    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469800    2.097019   20.014795    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891794    4.206703   19.796791    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097006    8.675870   19.927234    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906579    2.127629   21.257193    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036265    6.777017   21.069940    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822736    8.715322   20.008533    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099181    4.457079   19.995252    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157772    6.408937   20.834798    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:42  -5.67   +inf  -266.374262    2             
iter:   2  08:39:47  -5.67  -3.83  -266.373858    2             
iter:   3  08:40:52  -6.52  -3.95  -266.373449    2             
iter:   4  08:41:57  -6.82  -4.82  -266.373405    2             
iter:   5  08:43:02  -7.67  -5.09  -266.373395    2             

Converged after 5 iterations.

Dipole moment: (30.521499, 24.627052, -1.103496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.494763
Potential:     +455.641951
External:        +0.000000
XC:            -125.141133
Entropy (-ST):   -0.539968
Local:          +10.890534
--------------------------
Free energy:   -266.643379
Extrapolated:  -266.373395

Fermi level: -3.23193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51242    0.23574
  0   295     -3.39690    0.20971
  0   296     -3.35740    0.19453
  0   297     -3.24892    0.13559

  1   294     -3.63753    0.24574
  1   295     -3.51325    0.23585
  1   296     -3.46368    0.22758
  1   297     -3.34541    0.18918



Forces in eV/Ang:
  0 Cu    0.01497    0.00308    0.04313
  1 Cu   -0.00461   -0.01414    0.03882
  2 Cu   -0.01006    0.00531    0.03863
  3 Cu    0.00183   -0.00568    0.04456
  4 Cu    0.04588   -0.01963   -0.05861
  5 Cu    0.00666    0.01775   -0.02362
  6 Cu   -0.02177    0.04980    0.01522
  7 Cu   -0.03210    0.00840    0.00286
  8 Cu   -0.00373    0.00556   -0.00283
  9 Cu   -0.00518    0.00836   -0.00272
 10 Cu   -0.00401    0.00524   -0.00538
 11 Cu   -0.00029    0.00546   -0.00430
 12 Cu   -0.00214    0.01848    0.00393
 13 Cu   -0.00670    0.01061    0.00416
 14 Cu   -0.00483    0.00635   -0.00023
 15 Cu   -0.01033   -0.02394   -0.01336
 16 Cu    0.00633    0.00927    0.02849
 17 Cu   -0.00247    0.00741    0.03071
 18 Cu   -0.00293    0.00256    0.05490
 19 Cu    0.00410    0.01355    0.03780
 20 Cu    0.00010   -0.00201   -0.02907
 21 Cu   -0.00809   -0.01340    0.00854
 22 Cu   -0.01074    0.00542   -0.05918
 23 Cu   -0.00498    0.00482    0.00786
 24 Cu   -0.00210    0.00709   -0.00209
 25 Cu   -0.00372    0.00875   -0.00118
 26 Cu   -0.00618    0.00732   -0.00145
 27 Cu    0.00005    0.00580    0.00690
 28 Cu   -0.00771    0.01231    0.00131
 29 Cu   -0.01196    0.00563    0.00575
 30 Cu   -0.00365   -0.00516    0.05969
 31 Cu    0.00372   -0.00756    0.04290
 32 Cu    0.02817    0.02144   -0.02273
 33 Cu   -0.02527   -0.02093   -0.07817
 34 Cu   -0.00631    0.01053    0.00480
 35 Cu   -0.00469    0.00615   -0.00127
 36 Cu    0.00418    0.00567    0.01076
 37 Cu   -0.01491    0.01104   -0.00291
 38 Cu   -0.00192    0.00346    0.05398
 39 Cu   -0.00017   -0.00135    0.04735
 40 Cu   -0.00640    0.00487   -0.06344
 41 Cu    0.01443   -0.02790   -0.01587
 42 Cu    0.02362    0.04854   -0.06344
 43 Cu   -0.00244    0.00472    0.00933
 44 Cu   -0.00380    0.01447   -0.00416
 45 Cu   -0.00458    0.00596   -0.00328
 46 Cu   -0.00714    0.00820    0.00185
 47 Cu   -0.01011    0.00724   -0.00222
 48 H     0.00029    0.00311   -0.00014
 49 H    -0.00017   -0.00028    0.00016
 50 H    -0.00401    0.00329   -0.01954
 51 H     0.00107    0.00459   -0.03447
 52 H     0.12681   -0.26657   -0.02576
 53 H     0.00668   -0.00006   -0.00496
 54 H    -0.00616    0.00600    0.00100
 55 H    -0.00297    0.00308   -0.02828
 56 H     0.00222    0.00249   -0.05070
 57 H     0.00062    0.00010    0.00015
 58 H    -0.00320   -0.00343   -0.00107
 59 H     0.00018   -0.00102   -0.00074
 60 H    -0.00211    0.00104   -0.00066
 61 H     0.00039    0.00191   -0.00464
 62 H     0.00078   -0.00159   -0.00317
 63 H    -0.00027   -0.00092   -0.01780
 64 H    -0.00217   -0.00365   -0.00281
 65 O    -0.00208   -0.00280    0.00793
 66 O     0.00174    0.00971   -0.03876
 67 O     0.00195   -0.00131   -0.00304
 68 O    -0.00443    0.00714   -0.03148
 69 O    -0.00344   -0.00059   -0.00526
 70 O     0.00176    0.00339   -0.00363
 71 O     0.01292   -0.00278   -0.00928
 72 O    -0.00464   -0.00648   -0.00333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175401    1.499056   14.203306    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454621    3.713175   14.169291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725612    1.497140   14.211587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001850    3.713590   14.217333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296528    4.462087   16.275039    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034026    2.220618   16.292713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730841    4.472534   16.380769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442912    2.281273   16.351853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735372    5.926407   14.214407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022736    8.162915   14.189795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305124    5.934802   14.192857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589729    8.168878   14.184601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588613    6.698414   16.269849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307274    8.907666   16.284245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020815    6.695543   16.284033    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303228    1.485797   14.185597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594273    3.712980   14.190068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135928    4.481012   16.277479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572954    2.224350   16.272669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165305    5.938044   14.186809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452765    8.161326   14.182778    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730332    8.927534   16.271392    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445366    6.721029   16.275820    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170605    8.928294   16.265469    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288360    1.213903   20.035954    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970332    2.057563   19.165134    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880782    2.053872   21.073153    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922250    4.250478   20.035292    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347663    3.917062   17.269145    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618082    3.566626   20.092152    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015183    4.643850   19.029301    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529297    1.262787   20.931686    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249564    3.430651   20.353865    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434635    5.902657   20.784630    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729225    6.650105   20.966269    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802383    8.700379   20.048932    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017738    8.856984   19.052053    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598551    7.818104   20.450320    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978337    8.448412   18.972821    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687943    5.594105   20.465401    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606972    7.194758   20.564824    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469793    2.096991   20.014870    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891803    4.206725   19.796797    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097013    8.675864   19.927208    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906597    2.127622   21.257222    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036272    6.777018   21.069912    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822751    8.715355   20.008510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099230    4.457058   19.995214    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157777    6.408941   20.834787    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:39  -6.70   +inf  -266.373691    2             
iter:   2  08:46:44  -6.57  -4.31  -266.373642    2             
iter:   3  08:47:49  -7.56  -4.35  -266.373599    2             

Converged after 3 iterations.

Dipole moment: (30.524962, 24.620450, -1.103332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.308340
Potential:     +455.473727
External:        +0.000000
XC:            -125.159572
Entropy (-ST):   -0.539989
Local:          +10.890580
--------------------------
Free energy:   -266.643594
Extrapolated:  -266.373599

Fermi level: -3.23160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51203    0.23573
  0   295     -3.39660    0.20972
  0   296     -3.35710    0.19454
  0   297     -3.24863    0.13562

  1   294     -3.63725    0.24575
  1   295     -3.51289    0.23584
  1   296     -3.46334    0.22758
  1   297     -3.34507    0.18917



Forces in eV/Ang:
  0 Cu    0.01491    0.00268    0.04409
  1 Cu   -0.00462   -0.01360    0.03965
  2 Cu   -0.00998    0.00491    0.03952
  3 Cu    0.00188   -0.00519    0.04544
  4 Cu    0.04577   -0.01925   -0.05831
  5 Cu    0.00663    0.01803   -0.02329
  6 Cu   -0.02178    0.05014    0.01550
  7 Cu   -0.03217    0.00858    0.00303
  8 Cu   -0.00380    0.00600   -0.00212
  9 Cu   -0.00517    0.00672   -0.00239
 10 Cu   -0.00397    0.00570   -0.00478
 11 Cu   -0.00009    0.00422   -0.00412
 12 Cu   -0.00171    0.01623    0.00246
 13 Cu   -0.00733    0.01005    0.00294
 14 Cu   -0.00509    0.00335   -0.00117
 15 Cu   -0.01023   -0.02300   -0.01351
 16 Cu    0.00627    0.00958    0.02930
 17 Cu   -0.00237    0.00690    0.03146
 18 Cu   -0.00293    0.00300    0.05571
 19 Cu    0.00395    0.01305    0.03864
 20 Cu   -0.00000   -0.00231   -0.02953
 21 Cu   -0.00826   -0.01354    0.00810
 22 Cu   -0.01070    0.00521   -0.05961
 23 Cu   -0.00480    0.00403    0.00669
 24 Cu   -0.00199    0.00821   -0.00251
 25 Cu   -0.00364    0.00793   -0.00207
 26 Cu   -0.00602    0.00856   -0.00175
 27 Cu    0.00005    0.00580    0.00582
 28 Cu   -0.00772    0.01408   -0.00006
 29 Cu   -0.01154    0.00593    0.00480
 30 Cu   -0.00367   -0.00555    0.06050
 31 Cu    0.00368   -0.00706    0.04368
 32 Cu    0.02822    0.02169   -0.02242
 33 Cu   -0.02519   -0.02064   -0.07779
 34 Cu   -0.00603    0.01111    0.00561
 35 Cu   -0.00460    0.00478   -0.00091
 36 Cu    0.00438    0.00267    0.01008
 37 Cu   -0.01388    0.01072   -0.00451
 38 Cu   -0.00186    0.00389    0.05475
 39 Cu   -0.00011   -0.00187    0.04806
 40 Cu   -0.00625    0.00462   -0.06388
 41 Cu    0.01434   -0.02824   -0.01637
 42 Cu    0.02370    0.04837   -0.06405
 43 Cu   -0.00249    0.00400    0.00828
 44 Cu   -0.00389    0.01572   -0.00438
 45 Cu   -0.00467    0.00808   -0.00382
 46 Cu   -0.00715    0.00888    0.00088
 47 Cu   -0.00971    0.00925   -0.00341
 48 H     0.00081    0.00242    0.00012
 49 H     0.00170   -0.00023    0.00412
 50 H    -0.00300    0.00314   -0.01943
 51 H     0.00135    0.00455   -0.03458
 52 H     0.12658   -0.26764   -0.02616
 53 H     0.00690   -0.00004   -0.00513
 54 H    -0.00594    0.00612   -0.00120
 55 H    -0.00267    0.00357   -0.02807
 56 H     0.00228    0.00255   -0.05078
 57 H     0.00055    0.00025    0.00004
 58 H    -0.00326   -0.00345   -0.00115
 59 H     0.00076   -0.00086   -0.00099
 60 H    -0.00165    0.00181   -0.00295
 61 H     0.00031    0.00181   -0.00464
 62 H     0.00087   -0.00157   -0.00328
 63 H    -0.00022   -0.00093   -0.01780
 64 H    -0.00179   -0.00404   -0.00276
 65 O    -0.00416   -0.00251    0.00676
 66 O     0.00194    0.00931   -0.03847
 67 O     0.00227   -0.00198   -0.00335
 68 O    -0.00466    0.00625   -0.03082
 69 O    -0.00332   -0.00048   -0.00591
 70 O     0.00112    0.00441   -0.00274
 71 O     0.01380   -0.00387   -0.00931
 72 O    -0.00414   -0.00625   -0.00356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175373    1.499098   14.203296    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454584    3.713221   14.169270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725571    1.497184   14.211582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001826    3.713621   14.217319    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296471    4.462197   16.275054    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033991    2.220678   16.292712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730789    4.472584   16.380780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442843    2.281188   16.351820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735335    5.926439   14.214443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022717    8.162963   14.189785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305096    5.934853   14.192845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589690    8.168933   14.184590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588593    6.698460   16.269871    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307222    8.907748   16.284245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020727    6.695591   16.284066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303195    1.485859   14.185617    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594231    3.713018   14.190059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135905    4.481073   16.277532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572855    2.224416   16.272645    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165280    5.938074   14.186850    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452738    8.161414   14.182754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730289    8.927607   16.271385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445311    6.721102   16.275822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170543    8.928360   16.265457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288342    1.213917   20.035925    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970186    2.057542   19.165185    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880788    2.053842   21.073232    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922258    4.250472   20.035325    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347634    3.916125   17.268892    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618078    3.566616   20.092131    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015316    4.643790   19.029289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529309    1.262764   20.931702    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249585    3.430657   20.353824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434642    5.902662   20.784578    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729229    6.650114   20.966271    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802381    8.700388   20.048926    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017739    8.857086   19.052090    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598558    7.818101   20.450291    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978348    8.448388   18.972787    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687947    5.594112   20.465399    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606976    7.194768   20.564795    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469777    2.096958   20.014955    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891815    4.206752   19.796804    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097023    8.675855   19.927174    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906617    2.127611   21.257260    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036282    6.777019   21.069877    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822767    8.715397   20.008487    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099294    4.457028   19.995168    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157784    6.408948   20.834774    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:29  -6.26   +inf  -266.374093    2             
iter:   2  08:51:34  -6.38  -4.14  -266.373988    2             
iter:   3  08:52:39  -7.15  -4.32  -266.373911    2             
iter:   4  08:53:43  -7.30  -4.82  -266.373887    2             
iter:   5  08:54:48  -8.35  -5.18  -266.373879    2             

Converged after 5 iterations.

Dipole moment: (30.529175, 24.609924, -1.103419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.452214
Potential:     +455.603301
External:        +0.000000
XC:            -125.145586
Entropy (-ST):   -0.539970
Local:          +10.890605
--------------------------
Free energy:   -266.643864
Extrapolated:  -266.373879

Fermi level: -3.23183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51231    0.23573
  0   295     -3.39681    0.20972
  0   296     -3.35733    0.19454
  0   297     -3.24884    0.13560

  1   294     -3.63751    0.24575
  1   295     -3.51311    0.23584
  1   296     -3.46357    0.22758
  1   297     -3.34529    0.18917



Forces in eV/Ang:
  0 Cu    0.01489    0.00289    0.04336
  1 Cu   -0.00461   -0.01395    0.03897
  2 Cu   -0.01000    0.00511    0.03879
  3 Cu    0.00183   -0.00552    0.04468
  4 Cu    0.04585   -0.01932   -0.05857
  5 Cu    0.00666    0.01772   -0.02370
  6 Cu   -0.02184    0.05005    0.01509
  7 Cu   -0.03213    0.00833    0.00292
  8 Cu   -0.00383    0.00549   -0.00278
  9 Cu   -0.00507    0.00828   -0.00244
 10 Cu   -0.00376    0.00514   -0.00539
 11 Cu   -0.00036    0.00560   -0.00408
 12 Cu   -0.00187    0.01787    0.00344
 13 Cu   -0.00685    0.01059    0.00385
 14 Cu   -0.00519    0.00590   -0.00043
 15 Cu   -0.01012   -0.02311   -0.01370
 16 Cu    0.00632    0.00943    0.02864
 17 Cu   -0.00236    0.00722    0.03089
 18 Cu   -0.00296    0.00278    0.05503
 19 Cu    0.00401    0.01335    0.03802
 20 Cu    0.00004   -0.00220   -0.02907
 21 Cu   -0.00829   -0.01315    0.00866
 22 Cu   -0.01062    0.00566   -0.05906
 23 Cu   -0.00492    0.00486    0.00763
 24 Cu   -0.00215    0.00677   -0.00190
 25 Cu   -0.00376    0.00876   -0.00101
 26 Cu   -0.00609    0.00697   -0.00128
 27 Cu   -0.00014    0.00580    0.00644
 28 Cu   -0.00765    0.01183    0.00094
 29 Cu   -0.01156    0.00575    0.00519
 30 Cu   -0.00362   -0.00532    0.05985
 31 Cu    0.00372   -0.00740    0.04301
 32 Cu    0.02810    0.02138   -0.02275
 33 Cu   -0.02530   -0.02063   -0.07817
 34 Cu   -0.00630    0.01027    0.00463
 35 Cu   -0.00445    0.00627   -0.00097
 36 Cu    0.00452    0.00521    0.01051
 37 Cu   -0.01441    0.01100   -0.00295
 38 Cu   -0.00188    0.00369    0.05410
 39 Cu   -0.00018   -0.00154    0.04751
 40 Cu   -0.00635    0.00457   -0.06322
 41 Cu    0.01433   -0.02820   -0.01563
 42 Cu    0.02361    0.04887   -0.06340
 43 Cu   -0.00234    0.00476    0.00910
 44 Cu   -0.00374    0.01390   -0.00391
 45 Cu   -0.00448    0.00569   -0.00370
 46 Cu   -0.00701    0.00798    0.00154
 47 Cu   -0.01008    0.00702   -0.00262
 48 H     0.00158    0.00103    0.00017
 49 H     0.00394    0.00009    0.00768
 50 H    -0.00236    0.00312   -0.01961
 51 H     0.00155    0.00461   -0.03464
 52 H     0.12651   -0.26601   -0.02581
 53 H     0.00736    0.00079   -0.00516
 54 H    -0.00631    0.00658   -0.00291
 55 H    -0.00239    0.00446   -0.02769
 56 H     0.00244    0.00239   -0.05045
 57 H     0.00053    0.00024    0.00009
 58 H    -0.00315   -0.00351   -0.00123
 59 H     0.00135   -0.00091   -0.00093
 60 H    -0.00122    0.00192   -0.00522
 61 H     0.00045    0.00201   -0.00476
 62 H     0.00091   -0.00153   -0.00290
 63 H    -0.00037   -0.00116   -0.01790
 64 H    -0.00168   -0.00417   -0.00267
 65 O    -0.00827   -0.00040   -0.00076
 66 O     0.00138    0.00932   -0.03869
 67 O     0.00216   -0.00166   -0.00353
 68 O    -0.00706    0.00586   -0.03200
 69 O    -0.00339   -0.00098   -0.00510
 70 O    -0.00072    0.00252    0.00152
 71 O     0.01228   -0.00478   -0.00489
 72 O    -0.00490   -0.00541   -0.00336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175337    1.499149   14.203283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454538    3.713280   14.169243    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725521    1.497239   14.211574    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001795    3.713661   14.217302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296399    4.462335   16.275073    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033948    2.220753   16.292710    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730723    4.472648   16.380794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442756    2.281083   16.351777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735290    5.926480   14.214488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022693    8.163021   14.189773    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305061    5.934916   14.192830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589642    8.169000   14.184577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588567    6.698519   16.269898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307156    8.907848   16.284246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020617    6.695653   16.284107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303153    1.485935   14.185642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594180    3.713067   14.190048    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135876    4.481149   16.277599    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572730    2.224501   16.272617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165248    5.938112   14.186901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452705    8.161522   14.182723    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730236    8.927698   16.271375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445243    6.721193   16.275825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170464    8.928441   16.265441    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288324    1.213929   20.035890    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970012    2.057515   19.165268    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880799    2.053804   21.073330    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922269    4.250464   20.035366    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347598    3.914946   17.268575    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618075    3.566606   20.092104    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015482    4.643715   19.029265    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529326    1.262738   20.931723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249612    3.430665   20.353772    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434651    5.902669   20.784514    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729235    6.650124   20.966273    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802380    8.700400   20.048917    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017743    8.857216   19.052125    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598567    7.818098   20.450254    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978362    8.448358   18.972744    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687952    5.594119   20.465396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606982    7.194780   20.564760    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469743    2.096921   20.015043    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891829    4.206785   19.796814    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097037    8.675844   19.927131    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906637    2.127595   21.257305    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036294    6.777020   21.069833    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822783    8.715448   20.008469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099373    4.456987   19.995121    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157791    6.408958   20.834757    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:26  -6.52   +inf  -266.374342    2             
iter:   2  08:58:31  -6.44  -4.21  -266.374279    2             
iter:   3  08:59:36  -7.37  -4.30  -266.374218    2             
iter:   4  09:00:41  -8.05  -5.11  -266.374221    2             

Converged after 4 iterations.

Dipole moment: (30.534357, 24.597890, -1.103660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.438044
Potential:     +455.590127
External:        +0.000000
XC:            -125.146957
Entropy (-ST):   -0.539965
Local:          +10.890637
--------------------------
Free energy:   -266.644203
Extrapolated:  -266.374221

Fermi level: -3.23186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51234    0.23573
  0   295     -3.39685    0.20972
  0   296     -3.35738    0.19455
  0   297     -3.24888    0.13561

  1   294     -3.63761    0.24575
  1   295     -3.51312    0.23584
  1   296     -3.46360    0.22758
  1   297     -3.34532    0.18917



Forces in eV/Ang:
  0 Cu    0.01491    0.00249    0.04373
  1 Cu   -0.00464   -0.01363    0.03927
  2 Cu   -0.00999    0.00471    0.03917
  3 Cu    0.00186   -0.00520    0.04502
  4 Cu    0.04575   -0.01882   -0.05832
  5 Cu    0.00660    0.01774   -0.02362
  6 Cu   -0.02184    0.05050    0.01533
  7 Cu   -0.03216    0.00826    0.00311
  8 Cu   -0.00414    0.00544   -0.00249
  9 Cu   -0.00499    0.00805   -0.00177
 10 Cu   -0.00340    0.00516   -0.00515
 11 Cu    0.00004    0.00547   -0.00382
 12 Cu   -0.00153    0.01705    0.00360
 13 Cu   -0.00718    0.01063    0.00430
 14 Cu   -0.00476    0.00381   -0.00041
 15 Cu   -0.00996   -0.02107   -0.01253
 16 Cu    0.00630    0.00985    0.02907
 17 Cu   -0.00238    0.00690    0.03128
 18 Cu   -0.00295    0.00319    0.05545
 19 Cu    0.00399    0.01305    0.03843
 20 Cu   -0.00003   -0.00258   -0.02927
 21 Cu   -0.00836   -0.01304    0.00860
 22 Cu   -0.01062    0.00572   -0.05904
 23 Cu   -0.00473    0.00444    0.00723
 24 Cu   -0.00206    0.00677   -0.00177
 25 Cu   -0.00369    0.00815   -0.00101
 26 Cu   -0.00589    0.00700   -0.00109
 27 Cu   -0.00029    0.00548    0.00686
 28 Cu   -0.00759    0.01191    0.00124
 29 Cu   -0.01102    0.00558    0.00567
 30 Cu   -0.00366   -0.00574    0.06013
 31 Cu    0.00372   -0.00706    0.04332
 32 Cu    0.02809    0.02134   -0.02244
 33 Cu   -0.02528   -0.02017   -0.07781
 34 Cu   -0.00606    0.01038    0.00507
 35 Cu   -0.00454    0.00603   -0.00065
 36 Cu    0.00420    0.00306    0.01042
 37 Cu   -0.01355    0.01120   -0.00270
 38 Cu   -0.00186    0.00409    0.05450
 39 Cu   -0.00013   -0.00187    0.04791
 40 Cu   -0.00635    0.00425   -0.06328
 41 Cu    0.01432   -0.02857   -0.01581
 42 Cu    0.02360    0.04894   -0.06352
 43 Cu   -0.00235    0.00444    0.00877
 44 Cu   -0.00382    0.01371   -0.00363
 45 Cu   -0.00431    0.00578   -0.00282
 46 Cu   -0.00690    0.00862    0.00158
 47 Cu   -0.00990    0.00705   -0.00217
 48 H     0.00201    0.00026    0.00042
 49 H     0.00518    0.00011    0.01096
 50 H    -0.00150    0.00294   -0.01941
 51 H     0.00186    0.00460   -0.03471
 52 H     0.12619   -0.26661   -0.02606
 53 H     0.00766    0.00092   -0.00528
 54 H    -0.00599    0.00660   -0.00465
 55 H    -0.00216    0.00485   -0.02742
 56 H     0.00254    0.00243   -0.05042
 57 H     0.00046    0.00042   -0.00003
 58 H    -0.00316   -0.00352   -0.00137
 59 H     0.00185   -0.00078   -0.00108
 60 H    -0.00086    0.00263   -0.00696
 61 H     0.00043    0.00195   -0.00482
 62 H     0.00101   -0.00161   -0.00295
 63 H    -0.00033   -0.00117   -0.01792
 64 H    -0.00134   -0.00448   -0.00266
 65 O    -0.01130   -0.00011   -0.00255
 66 O     0.00171    0.00880   -0.03881
 67 O     0.00243   -0.00222   -0.00370
 68 O    -0.00746    0.00484   -0.03105
 69 O    -0.00324   -0.00082   -0.00574
 70 O    -0.00150    0.00359    0.00297
 71 O     0.01343   -0.00617   -0.00429
 72 O    -0.00456   -0.00505   -0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175292    1.499213   14.203266    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454480    3.713353   14.169212    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725460    1.497306   14.211565    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001757    3.713712   14.217282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296312    4.462505   16.275097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033893    2.220846   16.292709    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730642    4.472723   16.380811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442650    2.280958   16.351726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735233    5.926530   14.214544    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022663    8.163092   14.189760    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305018    5.934995   14.192812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589582    8.169082   14.184562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588533    6.698592   16.269934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307074    8.907971   16.284248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020482    6.695728   16.284159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303102    1.486029   14.185671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594116    3.713127   14.190036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135841    4.481240   16.277682    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572579    2.224605   16.272585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165209    5.938160   14.186963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452664    8.161655   14.182687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730170    8.927809   16.271365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445160    6.721308   16.275829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170366    8.928540   16.265423    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288304    1.213937   20.035847    ( 0.0000,  0.0000,  0.0000)
  49 H      6.969807    2.057483   19.165394    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880818    2.053757   21.073451    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922284    4.250455   20.035416    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347554    3.913480   17.268180    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618073    3.566596   20.092069    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015688    4.643623   19.029224    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529348    1.262711   20.931751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249646    3.430674   20.353708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434662    5.902677   20.784433    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729242    6.650136   20.966275    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802383    8.700416   20.048906    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017750    8.857381   19.052155    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598579    7.818094   20.450208    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978380    8.448320   18.972692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687957    5.594128   20.465392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606991    7.194794   20.564716    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469683    2.096881   20.015131    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891847    4.206825   19.796824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097054    8.675827   19.927076    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906656    2.127571   21.257362    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036309    6.777021   21.069778    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822796    8.715511   20.008462    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099471    4.456928   19.995073    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157800    6.408974   20.834735    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:24  -6.42   +inf  -266.374674    2             
iter:   2  09:03:29  -6.98  -4.45  -266.374663    2             
iter:   3  09:04:34  -7.75  -4.56  -266.374639    2             

Converged after 3 iterations.

Dipole moment: (30.540435, 24.584484, -1.103517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.467799
Potential:     +455.617061
External:        +0.000000
XC:            -125.144540
Entropy (-ST):   -0.539973
Local:          +10.890625
--------------------------
Free energy:   -266.644626
Extrapolated:  -266.374639

Fermi level: -3.23185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51231    0.23573
  0   295     -3.39685    0.20972
  0   296     -3.35738    0.19455
  0   297     -3.24891    0.13563

  1   294     -3.63764    0.24575
  1   295     -3.51306    0.23583
  1   296     -3.46359    0.22758
  1   297     -3.34530    0.18916



Forces in eV/Ang:
  0 Cu    0.01513    0.00415    0.04348
  1 Cu   -0.00448   -0.01494    0.03915
  2 Cu   -0.01023    0.00640    0.03903
  3 Cu    0.00179   -0.00647    0.04493
  4 Cu    0.04586   -0.02077   -0.05851
  5 Cu    0.00650    0.01876   -0.02418
  6 Cu   -0.02176    0.04868    0.01493
  7 Cu   -0.03189    0.00908    0.00256
  8 Cu   -0.00413    0.00482   -0.00355
  9 Cu   -0.00480    0.00640   -0.00198
 10 Cu   -0.00311    0.00456   -0.00620
 11 Cu    0.00012    0.00417   -0.00405
 12 Cu   -0.00138    0.01600    0.00320
 13 Cu   -0.00712    0.00996    0.00368
 14 Cu   -0.00469    0.00262   -0.00089
 15 Cu   -0.00977   -0.01974   -0.01285
 16 Cu    0.00636    0.00834    0.02875
 17 Cu   -0.00280    0.00817    0.03091
 18 Cu   -0.00269    0.00154    0.05509
 19 Cu    0.00445    0.01434    0.03796
 20 Cu    0.00006   -0.00070   -0.02936
 21 Cu   -0.00803   -0.01372    0.00881
 22 Cu   -0.01087    0.00504   -0.05890
 23 Cu   -0.00459    0.00468    0.00756
 24 Cu   -0.00200    0.00779   -0.00199
 25 Cu   -0.00359    0.00834   -0.00088
 26 Cu   -0.00569    0.00796   -0.00135
 27 Cu   -0.00033    0.00608    0.00629
 28 Cu   -0.00719    0.01169    0.00061
 29 Cu   -0.01061    0.00597    0.00490
 30 Cu   -0.00363   -0.00434    0.05970
 31 Cu    0.00364   -0.00835    0.04325
 32 Cu    0.02782    0.02218   -0.02309
 33 Cu   -0.02559   -0.02207   -0.07810
 34 Cu   -0.00594    0.00973    0.00378
 35 Cu   -0.00431    0.00475   -0.00107
 36 Cu    0.00460    0.00161    0.01002
 37 Cu   -0.01286    0.01021   -0.00280
 38 Cu   -0.00218    0.00243    0.05426
 39 Cu   -0.00017   -0.00058    0.04736
 40 Cu   -0.00680    0.00610   -0.06299
 41 Cu    0.01459   -0.02665   -0.01553
 42 Cu    0.02344    0.04819   -0.06319
 43 Cu   -0.00227    0.00476    0.00889
 44 Cu   -0.00378    0.01457   -0.00337
 45 Cu   -0.00434    0.00550   -0.00399
 46 Cu   -0.00662    0.00946    0.00090
 47 Cu   -0.00974    0.00693   -0.00288
 48 H     0.00234   -0.00057    0.00044
 49 H     0.00537    0.00004    0.01290
 50 H    -0.00118    0.00275   -0.01905
 51 H     0.00196    0.00460   -0.03461
 52 H     0.12586   -0.26755   -0.02635
 53 H     0.00805    0.00128   -0.00536
 54 H    -0.00544    0.00633   -0.00542
 55 H    -0.00197    0.00527   -0.02706
 56 H     0.00277    0.00220   -0.05018
 57 H     0.00046    0.00052   -0.00021
 58 H    -0.00302   -0.00353   -0.00150
 59 H     0.00206   -0.00066   -0.00107
 60 H    -0.00067    0.00339   -0.00792
 61 H     0.00060    0.00215   -0.00506
 62 H     0.00114   -0.00163   -0.00282
 63 H    -0.00041   -0.00130   -0.01798
 64 H    -0.00124   -0.00442   -0.00273
 65 O    -0.01537    0.00042   -0.00597
 66 O     0.00215    0.00852   -0.03824
 67 O     0.00266   -0.00228   -0.00328
 68 O    -0.00852    0.00418   -0.03033
 69 O    -0.00344   -0.00104   -0.00587
 70 O    -0.00241    0.00407    0.00540
 71 O     0.01453   -0.00774   -0.00226
 72 O    -0.00485   -0.00459   -0.00388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175235    1.499290   14.203244    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454411    3.713439   14.169174    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725386    1.497388   14.211551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001710    3.713772   14.217257    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296205    4.462710   16.275126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033824    2.220961   16.292709    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730541    4.472809   16.380832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442519    2.280812   16.351664    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735164    5.926593   14.214613    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022625    8.163181   14.189744    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304965    5.935092   14.192792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589510    8.169184   14.184543    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588491    6.698682   16.269977    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306975    8.908120   16.284250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020319    6.695823   16.284222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303039    1.486143   14.185705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594039    3.713200   14.190020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135799    4.481344   16.277783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572396    2.224733   16.272546    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165161    5.938220   14.187041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452614    8.161818   14.182644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730089    8.927944   16.271351    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445057    6.721452   16.275832    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170247    8.928660   16.265401    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288285    1.213940   20.035795    ( 0.0000,  0.0000,  0.0000)
  49 H      6.969568    2.057445   19.165575    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880847    2.053698   21.073601    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922305    4.250444   20.035476    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347501    3.911668   17.267693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618075    3.566588   20.092026    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015943    4.643512   19.029160    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529378    1.262681   20.931788    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249689    3.430685   20.353629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434675    5.902689   20.784333    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729251    6.650151   20.966276    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802390    8.700436   20.048892    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017763    8.857589   19.052177    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598593    7.818090   20.450150    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978403    8.448274   18.972628    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687964    5.594138   20.465386    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607003    7.194809   20.564662    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469583    2.096837   20.015210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891870    4.206871   19.796837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097078    8.675806   19.927007    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906670    2.127535   21.257432    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036328    6.777021   21.069710    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822804    8.715589   20.008472    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099596    4.456847   19.995029    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157810    6.408997   20.834708    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:29  -5.82   +inf  -266.375538    2             
iter:   2  09:09:34  -6.27  -4.11  -266.375286    2             
iter:   3  09:10:39  -6.99  -4.24  -266.375189    2             
iter:   4  09:11:44  -7.09  -4.78  -266.375159    2             
iter:   5  09:12:49  -7.89  -5.10  -266.375157    2             

Converged after 5 iterations.

Dipole moment: (30.547793, 24.565034, -1.103510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.450631
Potential:     +455.601180
External:        +0.000000
XC:            -125.146528
Entropy (-ST):   -0.539964
Local:          +10.890803
--------------------------
Free energy:   -266.645139
Extrapolated:  -266.375157

Fermi level: -3.23186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51233    0.23573
  0   295     -3.39685    0.20972
  0   296     -3.35743    0.19457
  0   297     -3.24891    0.13563

  1   294     -3.63773    0.24576
  1   295     -3.51304    0.23583
  1   296     -3.46359    0.22757
  1   297     -3.34528    0.18915



Forces in eV/Ang:
  0 Cu    0.01512    0.00285    0.04332
  1 Cu   -0.00449   -0.01411    0.03901
  2 Cu   -0.01019    0.00514    0.03885
  3 Cu    0.00183   -0.00567    0.04473
  4 Cu    0.04584   -0.01913   -0.05864
  5 Cu    0.00646    0.01810   -0.02462
  6 Cu   -0.02180    0.05022    0.01484
  7 Cu   -0.03191    0.00848    0.00255
  8 Cu   -0.00464    0.00554   -0.00317
  9 Cu   -0.00497    0.00804   -0.00186
 10 Cu   -0.00287    0.00524   -0.00583
 11 Cu    0.00011    0.00571   -0.00375
 12 Cu   -0.00118    0.01657    0.00304
 13 Cu   -0.00713    0.01085    0.00373
 14 Cu   -0.00555    0.00426   -0.00019
 15 Cu   -0.00958   -0.02059   -0.01378
 16 Cu    0.00633    0.00961    0.02879
 17 Cu   -0.00275    0.00731    0.03101
 18 Cu   -0.00273    0.00285    0.05517
 19 Cu    0.00433    0.01346    0.03810
 20 Cu   -0.00002   -0.00217   -0.02980
 21 Cu   -0.00829   -0.01287    0.00866
 22 Cu   -0.01067    0.00591   -0.05889
 23 Cu   -0.00464    0.00456    0.00702
 24 Cu   -0.00193    0.00627   -0.00176
 25 Cu   -0.00363    0.00815   -0.00069
 26 Cu   -0.00585    0.00637   -0.00111
 27 Cu   -0.00057    0.00539    0.00638
 28 Cu   -0.00739    0.01054    0.00084
 29 Cu   -0.01041    0.00562    0.00506
 30 Cu   -0.00367   -0.00552    0.05964
 31 Cu    0.00361   -0.00751    0.04313
 32 Cu    0.02776    0.02158   -0.02305
 33 Cu   -0.02566   -0.02042   -0.07812
 34 Cu   -0.00596    0.00997    0.00384
 35 Cu   -0.00425    0.00623   -0.00058
 36 Cu    0.00486    0.00359    0.01033
 37 Cu   -0.01313    0.01127   -0.00282
 38 Cu   -0.00211    0.00375    0.05430
 39 Cu   -0.00012   -0.00146    0.04765
 40 Cu   -0.00672    0.00445   -0.06307
 41 Cu    0.01448   -0.02834   -0.01573
 42 Cu    0.02341    0.04919   -0.06336
 43 Cu   -0.00238    0.00459    0.00855
 44 Cu   -0.00393    0.01254   -0.00349
 45 Cu   -0.00417    0.00472   -0.00337
 46 Cu   -0.00681    0.00756    0.00192
 47 Cu   -0.01007    0.00616   -0.00264
 48 H     0.00208   -0.00035    0.00049
 49 H     0.00557    0.00026    0.01231
 50 H    -0.00119    0.00290   -0.01929
 51 H     0.00253    0.00461   -0.03490
 52 H     0.12571   -0.26435   -0.02566
 53 H     0.00783    0.00089   -0.00531
 54 H    -0.00598    0.00659   -0.00563
 55 H    -0.00215    0.00532   -0.02703
 56 H     0.00293    0.00205   -0.04972
 57 H     0.00037    0.00039   -0.00004
 58 H    -0.00313   -0.00370   -0.00165
 59 H     0.00211   -0.00072   -0.00100
 60 H    -0.00076    0.00286   -0.00771
 61 H     0.00054    0.00210   -0.00497
 62 H     0.00112   -0.00161   -0.00290
 63 H    -0.00030   -0.00115   -0.01788
 64 H    -0.00113   -0.00455   -0.00259
 65 O    -0.01360    0.00197   -0.00808
 66 O     0.00093    0.00861   -0.03907
 67 O     0.00211   -0.00188   -0.00395
 68 O    -0.00959    0.00471   -0.03239
 69 O    -0.00303   -0.00159   -0.00492
 70 O    -0.00311    0.00182    0.00566
 71 O     0.01150   -0.00675   -0.00091
 72 O    -0.00499   -0.00422   -0.00333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175164    1.499385   14.203216    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454325    3.713546   14.169130    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725297    1.497488   14.211533    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001654    3.713848   14.217228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296075    4.462961   16.275162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033739    2.221103   16.292708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730416    4.472914   16.380859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442359    2.280637   16.351587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735080    5.926670   14.214697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022579    8.163288   14.189725    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304900    5.935211   14.192769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589421    8.169306   14.184521    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588438    6.698793   16.270030    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306853    8.908299   16.284253    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020121    6.695939   16.284298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302962    1.486282   14.185744    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593944    3.713291   14.190001    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135749    4.481472   16.277907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572173    2.224892   16.272500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165102    5.938293   14.187135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452552    8.162014   14.182593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729990    8.928106   16.271335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444932    6.721627   16.275838    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170099    8.928805   16.265373    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288265    1.213936   20.035733    ( 0.0000,  0.0000,  0.0000)
  49 H      6.969285    2.057398   19.165822    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880888    2.053624   21.073785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922333    4.250431   20.035547    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347437    3.909437   17.267094    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618079    3.566579   20.091972    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016257    4.643376   19.029068    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529416    1.262650   20.931834    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249744    3.430697   20.353532    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434691    5.902704   20.784210    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729262    6.650169   20.966277    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802403    8.700460   20.048874    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017780    8.857848   19.052190    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598611    7.818085   20.450078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978432    8.448218   18.972551    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687972    5.594150   20.465378    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607021    7.194825   20.564596    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469439    2.096794   20.015275    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891896    4.206926   19.796851    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097106    8.675778   19.926921    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906677    2.127488   21.257514    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036351    6.777018   21.069628    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822805    8.715680   20.008502    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099744    4.456741   19.994993    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157821    6.409029   20.834675    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:32  -6.12   +inf  -266.375929    2             
iter:   2  09:15:37  -6.42  -4.19  -266.375857    2             
iter:   3  09:16:42  -7.32  -4.28  -266.375796    2             
iter:   4  09:17:47  -7.49  -4.89  -266.375794    2             

Converged after 4 iterations.

Dipole moment: (30.556451, 24.542932, -1.103722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.440521
Potential:     +455.592002
External:        +0.000000
XC:            -125.148174
Entropy (-ST):   -0.539954
Local:          +10.890876
--------------------------
Free energy:   -266.645771
Extrapolated:  -266.375794

Fermi level: -3.23188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51234    0.23573
  0   295     -3.39687    0.20972
  0   296     -3.35749    0.19459
  0   297     -3.24893    0.13563

  1   294     -3.63784    0.24576
  1   295     -3.51301    0.23582
  1   296     -3.46360    0.22757
  1   297     -3.34528    0.18914



Forces in eV/Ang:
  0 Cu    0.01517    0.00292    0.04355
  1 Cu   -0.00440   -0.01417    0.03925
  2 Cu   -0.01030    0.00519    0.03911
  3 Cu    0.00178   -0.00575    0.04493
  4 Cu    0.04588   -0.01896   -0.05832
  5 Cu    0.00635    0.01823   -0.02459
  6 Cu   -0.02180    0.05041    0.01499
  7 Cu   -0.03178    0.00849    0.00277
  8 Cu   -0.00486    0.00482   -0.00351
  9 Cu   -0.00465    0.00840   -0.00081
 10 Cu   -0.00225    0.00458   -0.00618
 11 Cu    0.00059    0.00626   -0.00349
 12 Cu   -0.00078    0.01623    0.00317
 13 Cu   -0.00728    0.01127    0.00445
 14 Cu   -0.00446    0.00156   -0.00084
 15 Cu   -0.00946   -0.01593   -0.01193
 16 Cu    0.00639    0.00956    0.02929
 17 Cu   -0.00279    0.00739    0.03137
 18 Cu   -0.00267    0.00276    0.05546
 19 Cu    0.00445    0.01356    0.03846
 20 Cu   -0.00000   -0.00217   -0.02950
 21 Cu   -0.00820   -0.01282    0.00932
 22 Cu   -0.01076    0.00596   -0.05819
 23 Cu   -0.00430    0.00440    0.00745
 24 Cu   -0.00189    0.00545   -0.00139
 25 Cu   -0.00353    0.00770   -0.00000
 26 Cu   -0.00552    0.00540   -0.00076
 27 Cu   -0.00092    0.00487    0.00635
 28 Cu   -0.00700    0.00924    0.00111
 29 Cu   -0.00946    0.00494    0.00488
 30 Cu   -0.00361   -0.00547    0.05975
 31 Cu    0.00356   -0.00757    0.04338
 32 Cu    0.02756    0.02158   -0.02293
 33 Cu   -0.02586   -0.02023   -0.07784
 34 Cu   -0.00574    0.00947    0.00348
 35 Cu   -0.00427    0.00669   -0.00040
 36 Cu    0.00443    0.00032    0.00945
 37 Cu   -0.01174    0.01161   -0.00168
 38 Cu   -0.00223    0.00365    0.05462
 39 Cu   -0.00018   -0.00138    0.04785
 40 Cu   -0.00699    0.00451   -0.06244
 41 Cu    0.01458   -0.02825   -0.01512
 42 Cu    0.02327    0.04922   -0.06279
 43 Cu   -0.00230    0.00455    0.00888
 44 Cu   -0.00385    0.01138   -0.00265
 45 Cu   -0.00386    0.00315   -0.00340
 46 Cu   -0.00638    0.00879    0.00056
 47 Cu   -0.00991    0.00467   -0.00241
 48 H     0.00126    0.00022    0.00036
 49 H     0.00264   -0.00011    0.00999
 50 H    -0.00167    0.00266   -0.01866
 51 H     0.00262    0.00455   -0.03478
 52 H     0.12507   -0.26569   -0.02629
 53 H     0.00783    0.00031   -0.00531
 54 H    -0.00490    0.00558   -0.00425
 55 H    -0.00241    0.00470   -0.02692
 56 H     0.00316    0.00187   -0.04954
 57 H     0.00034    0.00053   -0.00030
 58 H    -0.00298   -0.00369   -0.00191
 59 H     0.00152   -0.00051   -0.00085
 60 H    -0.00114    0.00354   -0.00578
 61 H     0.00062    0.00215   -0.00520
 62 H     0.00123   -0.00180   -0.00308
 63 H    -0.00018   -0.00099   -0.01787
 64 H    -0.00113   -0.00424   -0.00279
 65 O    -0.01660    0.00098   -0.00660
 66 O     0.00205    0.00795   -0.03894
 67 O     0.00236   -0.00232   -0.00341
 68 O    -0.00898    0.00381   -0.03024
 69 O    -0.00324   -0.00135   -0.00599
 70 O    -0.00293    0.00441    0.00564
 71 O     0.01467   -0.00860   -0.00179
 72 O    -0.00464   -0.00419   -0.00409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.175073    1.499499   14.203178    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454221    3.713682   14.169079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725193    1.497610   14.211507    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001587    3.713946   14.217193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295919    4.463269   16.275205    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033632    2.221282   16.292710    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730264    4.473032   16.380890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442164    2.280441   16.351496    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734977    5.926765   14.214801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022523    8.163414   14.189703    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304819    5.935356   14.192744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589313    8.169451   14.184496    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588370    6.698927   16.270095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306704    8.908510   16.284259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019882    6.696080   16.284391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302867    1.486451   14.185787    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593828    3.713407   14.189980    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135687    4.481616   16.278059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571906    2.225090   16.272449    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165029    5.938385   14.187251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452475    8.162247   14.182534    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729870    8.928297   16.271314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444779    6.721845   16.275841    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169917    8.928976   16.265340    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288241    1.213926   20.035657    ( 0.0000,  0.0000,  0.0000)
  49 H      6.968939    2.057341   19.166143    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880942    2.053532   21.074013    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922372    4.250414   20.035632    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347360    3.906673   17.266352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618086    3.566569   20.091905    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016647    4.643208   19.028946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529463    1.262614   20.931892    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249815    3.430711   20.353412    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434710    5.902722   20.784058    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729276    6.650189   20.966275    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802422    8.700492   20.048852    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017803    8.858173   19.052197    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598634    7.818081   20.449988    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978468    8.448147   18.972456    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687982    5.594165   20.465366    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607044    7.194844   20.564514    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469229    2.096748   20.015326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891929    4.206989   19.796864    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097143    8.675742   19.926814    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906676    2.127424   21.257617    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036379    6.777014   21.069525    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822796    8.715795   20.008559    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099933    4.456596   19.994962    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157834    6.409074   20.834632    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:25  -5.91   +inf  -266.376659    2             
iter:   2  09:21:30  -6.91  -4.35  -266.376596    2             
iter:   3  09:22:35  -7.30  -4.54  -266.376571    2             
iter:   4  09:23:40  -7.26  -4.74  -266.376569    2             
iter:   5  09:24:45  -7.74  -5.04  -266.376566    1             

Converged after 5 iterations.

Dipole moment: (30.567036, 24.516815, -1.103583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.441792
Potential:     +455.592835
External:        +0.000000
XC:            -125.148701
Entropy (-ST):   -0.539956
Local:          +10.891070
--------------------------
Free energy:   -266.646544
Extrapolated:  -266.376566

Fermi level: -3.23188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51235    0.23573
  0   295     -3.39687    0.20972
  0   296     -3.35755    0.19462
  0   297     -3.24895    0.13564

  1   294     -3.63796    0.24576
  1   295     -3.51296    0.23581
  1   296     -3.46360    0.22757
  1   297     -3.34524    0.18913



Forces in eV/Ang:
  0 Cu    0.01518    0.00369    0.04322
  1 Cu   -0.00445   -0.01470    0.03900
  2 Cu   -0.01025    0.00598    0.03876
  3 Cu    0.00184   -0.00626    0.04464
  4 Cu    0.04582   -0.01971   -0.05860
  5 Cu    0.00636    0.01882   -0.02540
  6 Cu   -0.02190    0.04944    0.01448
  7 Cu   -0.03176    0.00904    0.00244
  8 Cu   -0.00543    0.00527   -0.00374
  9 Cu   -0.00480    0.00812   -0.00135
 10 Cu   -0.00183    0.00490   -0.00642
 11 Cu    0.00022    0.00561   -0.00315
 12 Cu   -0.00059    0.01551    0.00279
 13 Cu   -0.00645    0.01087    0.00345
 14 Cu   -0.00606    0.00421    0.00035
 15 Cu   -0.00897   -0.01950   -0.01523
 16 Cu    0.00633    0.00885    0.02873
 17 Cu   -0.00283    0.00785    0.03089
 18 Cu   -0.00266    0.00207    0.05504
 19 Cu    0.00443    0.01399    0.03797
 20 Cu   -0.00012   -0.00117   -0.02984
 21 Cu   -0.00862   -0.01295    0.00926
 22 Cu   -0.01047    0.00584   -0.05818
 23 Cu   -0.00467    0.00466    0.00748
 24 Cu   -0.00194    0.00610   -0.00099
 25 Cu   -0.00361    0.00811    0.00061
 26 Cu   -0.00575    0.00597   -0.00037
 27 Cu   -0.00071    0.00519    0.00644
 28 Cu   -0.00728    0.00906    0.00080
 29 Cu   -0.00976    0.00572    0.00493
 30 Cu   -0.00366   -0.00473    0.05946
 31 Cu    0.00357   -0.00811    0.04316
 32 Cu    0.02737    0.02214   -0.02327
 33 Cu   -0.02593   -0.02099   -0.07807
 34 Cu   -0.00590    0.00921    0.00308
 35 Cu   -0.00390    0.00613    0.00010
 36 Cu    0.00532    0.00357    0.01031
 37 Cu   -0.01304    0.01127   -0.00268
 38 Cu   -0.00217    0.00298    0.05425
 39 Cu   -0.00012   -0.00094    0.04751
 40 Cu   -0.00690    0.00509   -0.06231
 41 Cu    0.01442   -0.02765   -0.01505
 42 Cu    0.02321    0.04930   -0.06272
 43 Cu   -0.00213    0.00464    0.00905
 44 Cu   -0.00387    0.01120   -0.00282
 45 Cu   -0.00344    0.00307   -0.00348
 46 Cu   -0.00656    0.00634    0.00241
 47 Cu   -0.01053    0.00465   -0.00287
 48 H     0.00001    0.00190    0.00035
 49 H    -0.00040   -0.00027    0.00331
 50 H    -0.00327    0.00307   -0.01866
 51 H     0.00299    0.00460   -0.03504
 52 H     0.12480   -0.26069   -0.02507
 53 H     0.00715   -0.00072   -0.00517
 54 H    -0.00535    0.00546   -0.00134
 55 H    -0.00310    0.00385   -0.02722
 56 H     0.00339    0.00154   -0.04878
 57 H     0.00035    0.00004   -0.00014
 58 H    -0.00308   -0.00395   -0.00212
 59 H     0.00070   -0.00062   -0.00074
 60 H    -0.00187    0.00226   -0.00218
 61 H     0.00060    0.00220   -0.00514
 62 H     0.00120   -0.00172   -0.00328
 63 H     0.00000   -0.00063   -0.01768
 64 H    -0.00150   -0.00376   -0.00284
 65 O    -0.00645    0.00057   -0.00096
 66 O     0.00068    0.00855   -0.03982
 67 O     0.00134   -0.00103   -0.00385
 68 O    -0.00791    0.00674   -0.03320
 69 O    -0.00290   -0.00212   -0.00422
 70 O    -0.00096    0.00129    0.00045
 71 O     0.01027   -0.00430   -0.00420
 72 O    -0.00498   -0.00490   -0.00312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.174955    1.499642   14.203128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454093    3.713851   14.169020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725069    1.497761   14.211472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001504    3.714069   14.217153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295729    4.463645   16.275258    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033502    2.221505   16.292711    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730070    4.473179   16.380934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441926    2.280203   16.351373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734850    5.926884   14.214930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022453    8.163568   14.189680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304719    5.935535   14.192720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589180    8.169627   14.184468    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588283    6.699093   16.270176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306519    8.908762   16.284265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019591    6.696257   16.284506    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302750    1.486657   14.185836    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593686    3.713552   14.189959    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135617    4.481796   16.278248    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571576    2.225338   16.272388    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164940    5.938499   14.187397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452380    8.162526   14.182464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729725    8.928524   16.271289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444591    6.722108   16.275850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169688    8.929179   16.265299    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288208    1.213916   20.035564    ( 0.0000,  0.0000,  0.0000)
  49 H      6.968500    2.057269   19.166531    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881006    2.053419   21.074295    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922425    4.250394   20.035733    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347269    3.903250   17.265435    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618097    3.566552   20.091821    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017130    4.642997   19.028798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529520    1.262569   20.931962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249905    3.430725   20.353265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434733    5.902745   20.783868    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729294    6.650213   20.966270    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802443    8.700532   20.048825    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017831    8.858575   19.052213    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598663    7.818076   20.449874    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978515    8.448059   18.972337    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687995    5.594184   20.465351    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607074    7.194868   20.564412    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468980    2.096697   20.015384    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891967    4.207067   19.796872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097184    8.675700   19.926680    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906670    2.127349   21.257732    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036415    6.777003   21.069402    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822784    8.715929   20.008628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100156    4.456421   19.994930    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157848    6.409130   20.834580    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:28  -5.72   +inf  -266.377676    2             
iter:   2  09:27:33  -6.83  -4.34  -266.377569    2             
iter:   3  09:28:38  -7.23  -4.46  -266.377539    2             
iter:   4  09:29:43  -6.73  -4.62  -266.377516    2             
iter:   5  09:30:48  -7.54  -4.89  -266.377515    2             

Converged after 5 iterations.

Dipole moment: (30.580268, 24.484660, -1.103457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.431530
Potential:     +455.583453
External:        +0.000000
XC:            -125.150641
Entropy (-ST):   -0.539944
Local:          +10.891175
--------------------------
Free energy:   -266.647487
Extrapolated:  -266.377515

Fermi level: -3.23174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51216    0.23572
  0   295     -3.39674    0.20972
  0   296     -3.35751    0.19465
  0   297     -3.24883    0.13565

  1   294     -3.63800    0.24577
  1   295     -3.51274    0.23580
  1   296     -3.46345    0.22757
  1   297     -3.34506    0.18910



Forces in eV/Ang:
  0 Cu    0.01479    0.00259    0.04366
  1 Cu   -0.00482   -0.01362    0.03928
  2 Cu   -0.00979    0.00487    0.03911
  3 Cu    0.00193   -0.00519    0.04489
  4 Cu    0.04533   -0.01851   -0.05844
  5 Cu    0.00645    0.01866   -0.02525
  6 Cu   -0.02213    0.05056    0.01446
  7 Cu   -0.03234    0.00879    0.00303
  8 Cu   -0.00518    0.00474   -0.00408
  9 Cu   -0.00438    0.00831   -0.00171
 10 Cu   -0.00157    0.00435   -0.00676
 11 Cu   -0.00023    0.00581   -0.00359
 12 Cu   -0.00031    0.01461    0.00176
 13 Cu   -0.00678    0.01026    0.00276
 14 Cu   -0.00633    0.00276   -0.00061
 15 Cu   -0.00852   -0.01739   -0.01559
 16 Cu    0.00624    0.00996    0.02878
 17 Cu   -0.00245    0.00673    0.03102
 18 Cu   -0.00299    0.00320    0.05522
 19 Cu    0.00398    0.01288    0.03817
 20 Cu   -0.00034   -0.00215   -0.03000
 21 Cu   -0.00937   -0.01243    0.00901
 22 Cu   -0.00995    0.00638   -0.05845
 23 Cu   -0.00497    0.00465    0.00654
 24 Cu   -0.00257    0.00578   -0.00111
 25 Cu   -0.00376    0.00800    0.00002
 26 Cu   -0.00518    0.00552   -0.00059
 27 Cu   -0.00047    0.00532    0.00555
 28 Cu   -0.00733    0.00852    0.00010
 29 Cu   -0.00973    0.00600    0.00382
 30 Cu   -0.00372   -0.00580    0.05974
 31 Cu    0.00385   -0.00704    0.04335
 32 Cu    0.02761    0.02190   -0.02283
 33 Cu   -0.02547   -0.01977   -0.07801
 34 Cu   -0.00604    0.00862    0.00274
 35 Cu   -0.00329    0.00629   -0.00035
 36 Cu    0.00597    0.00192    0.00928
 37 Cu   -0.01208    0.01071   -0.00294
 38 Cu   -0.00175    0.00412    0.05436
 39 Cu   -0.00004   -0.00206    0.04774
 40 Cu   -0.00640    0.00402   -0.06206
 41 Cu    0.01393   -0.02870   -0.01481
 42 Cu    0.02326    0.04992   -0.06302
 43 Cu   -0.00134    0.00465    0.00804
 44 Cu   -0.00358    0.01027   -0.00275
 45 Cu   -0.00334    0.00220   -0.00442
 46 Cu   -0.00611    0.00702    0.00100
 47 Cu   -0.01009    0.00384   -0.00370
 48 H    -0.00166    0.00371    0.00021
 49 H    -0.00508   -0.00085   -0.00326
 50 H    -0.00495    0.00314   -0.01804
 51 H     0.00294    0.00456   -0.03499
 52 H     0.12411   -0.25931   -0.02489
 53 H     0.00664   -0.00201   -0.00506
 54 H    -0.00460    0.00440    0.00220
 55 H    -0.00383    0.00254   -0.02742
 56 H     0.00355    0.00142   -0.04839
 57 H     0.00039   -0.00028   -0.00029
 58 H    -0.00301   -0.00407   -0.00242
 59 H    -0.00044   -0.00049   -0.00055
 60 H    -0.00268    0.00207    0.00198
 61 H     0.00063    0.00223   -0.00526
 62 H     0.00126   -0.00184   -0.00369
 63 H     0.00026   -0.00019   -0.01752
 64 H    -0.00182   -0.00310   -0.00307
 65 O    -0.00193   -0.00150    0.00611
 66 O     0.00135    0.00818   -0.03984
 67 O     0.00101   -0.00096   -0.00350
 68 O    -0.00576    0.00786   -0.03253
 69 O    -0.00298   -0.00204   -0.00429
 70 O     0.00102    0.00243   -0.00368
 71 O     0.01113   -0.00303   -0.00773
 72 O    -0.00461   -0.00566   -0.00325

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.174806    1.499814   14.203061    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453937    3.714062   14.168948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724923    1.497944   14.211423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001401    3.714223   14.217104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295500    4.464099   16.275316    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033342    2.221779   16.292708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729824    4.473354   16.380986    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441638    2.279925   16.351209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734692    5.927031   14.215086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022364    8.163755   14.189656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304595    5.935756   14.192693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589018    8.169838   14.184436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588177    6.699297   16.270273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306292    8.909060   16.284270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019236    6.696477   16.284641    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302606    1.486904   14.185889    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593517    3.713732   14.189933    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135538    4.482010   16.278477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571176    2.225643   16.272311    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164836    5.938641   14.187574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452263    8.162856   14.182381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729549    8.928790   16.271252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444363    6.722427   16.275859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169406    8.929417   16.265242    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288154    1.213914   20.035450    ( 0.0000,  0.0000,  0.0000)
  49 H      6.967927    2.057177   19.166964    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881074    2.053282   21.074645    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922495    4.250369   20.035849    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347164    3.899036   17.264309    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618107    3.566521   20.091717    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017730    4.642731   19.028637    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529583    1.262507   20.932046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250021    3.430739   20.353084    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434760    5.902769   20.783634    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729315    6.650239   20.966259    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802462    8.700582   20.048793    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017858    8.859070   19.052261    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598699    7.818072   20.449732    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978573    8.447949   18.972188    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688014    5.594211   20.465331    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607108    7.194902   20.564285    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468707    2.096628   20.015486    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892012    4.207160   19.796871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097230    8.675653   19.926514    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906667    2.127270   21.257864    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036460    6.776985   21.069256    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822779    8.716090   20.008688    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100423    4.456217   19.994876    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157864    6.409195   20.834518    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:31  -5.55   +inf  -266.379011    2             
iter:   2  09:33:36  -6.06  -4.00  -266.378830    2             
iter:   3  09:34:41  -6.87  -4.10  -266.378683    2             
iter:   4  09:35:46  -6.74  -4.58  -266.378671    2             
iter:   5  09:36:51  -7.22  -4.82  -266.378661    2             
iter:   6  09:37:56  -7.86  -4.90  -266.378656    2             

Converged after 6 iterations.

Dipole moment: (30.595762, 24.446743, -1.103645) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.434295
Potential:     +455.585626
External:        +0.000000
XC:            -125.151334
Entropy (-ST):   -0.539949
Local:          +10.891321
--------------------------
Free energy:   -266.648630
Extrapolated:  -266.378656

Fermi level: -3.23188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51239    0.23574
  0   295     -3.39689    0.20973
  0   296     -3.35768    0.19467
  0   297     -3.24898    0.13566

  1   294     -3.63833    0.24578
  1   295     -3.51282    0.23580
  1   296     -3.46359    0.22757
  1   297     -3.34515    0.18908



Forces in eV/Ang:
  0 Cu    0.01495    0.00312    0.04325
  1 Cu   -0.00456   -0.01413    0.03885
  2 Cu   -0.01006    0.00541    0.03867
  3 Cu    0.00185   -0.00571    0.04443
  4 Cu    0.04551   -0.01885   -0.05867
  5 Cu    0.00631    0.01886   -0.02616
  6 Cu   -0.02216    0.05010    0.01386
  7 Cu   -0.03200    0.00889    0.00269
  8 Cu   -0.00596    0.00476   -0.00363
  9 Cu   -0.00450    0.00876   -0.00109
 10 Cu   -0.00097    0.00427   -0.00630
 11 Cu   -0.00009    0.00614   -0.00252
 12 Cu   -0.00000    0.01451    0.00271
 13 Cu   -0.00591    0.01025    0.00315
 14 Cu   -0.00708    0.00557    0.00118
 15 Cu   -0.00805   -0.02054   -0.01768
 16 Cu    0.00632    0.00946    0.02847
 17 Cu   -0.00262    0.00718    0.03087
 18 Cu   -0.00282    0.00274    0.05491
 19 Cu    0.00424    0.01333    0.03798
 20 Cu   -0.00036   -0.00152   -0.03003
 21 Cu   -0.00945   -0.01207    0.00945
 22 Cu   -0.00992    0.00677   -0.05790
 23 Cu   -0.00489    0.00508    0.00728
 24 Cu   -0.00237    0.00542    0.00001
 25 Cu   -0.00378    0.00840    0.00159
 26 Cu   -0.00554    0.00499    0.00052
 27 Cu   -0.00074    0.00514    0.00677
 28 Cu   -0.00736    0.00743    0.00092
 29 Cu   -0.00936    0.00614    0.00486
 30 Cu   -0.00361   -0.00523    0.05930
 31 Cu    0.00368   -0.00759    0.04295
 32 Cu    0.02711    0.02200   -0.02328
 33 Cu   -0.02594   -0.02002   -0.07822
 34 Cu   -0.00608    0.00806    0.00287
 35 Cu   -0.00331    0.00665    0.00085
 36 Cu    0.00616    0.00524    0.01055
 37 Cu   -0.01300    0.01064   -0.00228
 38 Cu   -0.00200    0.00367    0.05409
 39 Cu   -0.00013   -0.00161    0.04761
 40 Cu   -0.00678    0.00427   -0.06153
 41 Cu    0.01403   -0.02840   -0.01432
 42 Cu    0.02304    0.05049   -0.06255
 43 Cu   -0.00162    0.00495    0.00891
 44 Cu   -0.00369    0.00924   -0.00195
 45 Cu   -0.00290    0.00134   -0.00359
 46 Cu   -0.00628    0.00452    0.00353
 47 Cu   -0.01083    0.00307   -0.00298
 48 H    -0.00289    0.00516    0.00026
 49 H    -0.00741   -0.00110   -0.00874
 50 H    -0.00661    0.00362   -0.01794
 51 H     0.00286    0.00460   -0.03514
 52 H     0.12350   -0.25328   -0.02341
 53 H     0.00604   -0.00293   -0.00499
 54 H    -0.00506    0.00429    0.00507
 55 H    -0.00453    0.00177   -0.02766
 56 H     0.00365    0.00145   -0.04777
 57 H     0.00046   -0.00103   -0.00021
 58 H    -0.00295   -0.00438   -0.00272
 59 H    -0.00122   -0.00056   -0.00046
 60 H    -0.00319    0.00092    0.00490
 61 H     0.00060    0.00230   -0.00521
 62 H     0.00122   -0.00177   -0.00393
 63 H     0.00046    0.00014   -0.01735
 64 H    -0.00223   -0.00252   -0.00318
 65 O     0.00857   -0.00225    0.01194
 66 O     0.00120    0.00804   -0.04078
 67 O     0.00013    0.00008   -0.00403
 68 O    -0.00398    0.01094   -0.03542
 69 O    -0.00290   -0.00230   -0.00255
 70 O     0.00336   -0.00052   -0.00914
 71 O     0.00686    0.00151   -0.01099
 72 O    -0.00474   -0.00667   -0.00227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.174617    1.500021   14.202977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453750    3.714323   14.168864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724757    1.498162   14.211360    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001275    3.714414   14.217051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295230    4.464641   16.275385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033154    2.222110   16.292702    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729516    4.473576   16.381058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441297    2.279583   16.350987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734499    5.927213   14.215277    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022254    8.163975   14.189634    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304444    5.936026   14.192673    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588823    8.170085   14.184406    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588046    6.699543   16.270393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306016    8.909405   16.284277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018812    6.696747   16.284805    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302429    1.487196   14.185947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593316    3.713956   14.189911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135452    4.482282   16.278761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570692    2.226011   16.272223    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164712    5.938815   14.187790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452122    8.163240   14.182289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729343    8.929095   16.271207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444087    6.722797   16.275881    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169059    8.929690   16.265172    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288070    1.213931   20.035313    ( 0.0000,  0.0000,  0.0000)
  49 H      6.967189    2.057061   19.167416    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881135    2.053119   21.075070    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922585    4.250340   20.035979    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347048    3.893950   17.262955    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618116    3.566468   20.091592    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018455    4.642403   19.028478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529649    1.262421   20.932140    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250166    3.430753   20.352866    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434794    5.902792   20.783350    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729341    6.650266   20.966240    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802474    8.700644   20.048756    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017883    8.859662   19.052360    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598743    7.818069   20.449558    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978645    8.447816   18.972003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688040    5.594248   20.465304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607146    7.194949   20.564129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468466    2.096537   20.015671    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892066    4.207269   19.796852    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097277    8.675604   19.926310    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906679    2.127202   21.257995    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036515    6.776957   21.069092    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822794    8.716265   20.008709    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100717    4.456006   19.994780    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157883    6.409265   20.834448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:39  -5.41   +inf  -266.380306    2             
iter:   2  09:40:44  -6.73  -4.30  -266.380145    2             
iter:   3  09:41:49  -7.01  -4.35  -266.380073    2             
iter:   4  09:42:54  -6.38  -4.47  -266.380028    2             
iter:   5  09:43:59  -7.42  -4.71  -266.380031    2             

Converged after 5 iterations.

Dipole moment: (30.615141, 24.403054, -1.103368) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.412236
Potential:     +455.565927
External:        +0.000000
XC:            -125.154925
Entropy (-ST):   -0.539928
Local:          +10.891168
--------------------------
Free energy:   -266.649995
Extrapolated:  -266.380031

Fermi level: -3.23155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51192    0.23572
  0   295     -3.39655    0.20972
  0   296     -3.35752    0.19474
  0   297     -3.24869    0.13568

  1   294     -3.63818    0.24579
  1   295     -3.51236    0.23578
  1   296     -3.46324    0.22757
  1   297     -3.34477    0.18906



Forces in eV/Ang:
  0 Cu    0.01492    0.00297    0.04392
  1 Cu   -0.00465   -0.01399    0.03942
  2 Cu   -0.00999    0.00526    0.03939
  3 Cu    0.00185   -0.00555    0.04492
  4 Cu    0.04531   -0.01847   -0.05839
  5 Cu    0.00617    0.01915   -0.02640
  6 Cu   -0.02222    0.05056    0.01401
  7 Cu   -0.03209    0.00895    0.00288
  8 Cu   -0.00618    0.00341   -0.00541
  9 Cu   -0.00382    0.00869   -0.00085
 10 Cu    0.00015    0.00304   -0.00818
 11 Cu    0.00053    0.00623   -0.00342
 12 Cu    0.00086    0.01273    0.00091
 13 Cu   -0.00596    0.01046    0.00247
 14 Cu   -0.00529   -0.00099   -0.00131
 15 Cu   -0.00777   -0.01102   -0.01573
 16 Cu    0.00632    0.00972    0.02920
 17 Cu   -0.00268    0.00704    0.03145
 18 Cu   -0.00280    0.00287    0.05546
 19 Cu    0.00429    0.01319    0.03860
 20 Cu   -0.00047   -0.00157   -0.03027
 21 Cu   -0.00956   -0.01192    0.00986
 22 Cu   -0.00993    0.00689   -0.05737
 23 Cu   -0.00441    0.00436    0.00632
 24 Cu   -0.00235    0.00468   -0.00102
 25 Cu   -0.00355    0.00730    0.00081
 26 Cu   -0.00472    0.00415   -0.00051
 27 Cu   -0.00081    0.00423    0.00479
 28 Cu   -0.00659    0.00601   -0.00068
 29 Cu   -0.00790    0.00498    0.00263
 30 Cu   -0.00363   -0.00555    0.05972
 31 Cu    0.00377   -0.00742    0.04352
 32 Cu    0.02699    0.02204   -0.02320
 33 Cu   -0.02602   -0.01963   -0.07794
 34 Cu   -0.00555    0.00721    0.00130
 35 Cu   -0.00296    0.00658   -0.00010
 36 Cu    0.00596   -0.00246    0.00784
 37 Cu   -0.01031    0.01081   -0.00221
 38 Cu   -0.00201    0.00379    0.05468
 39 Cu   -0.00011   -0.00176    0.04813
 40 Cu   -0.00695    0.00430   -0.06093
 41 Cu    0.01401   -0.02836   -0.01385
 42 Cu    0.02289    0.05059   -0.06230
 43 Cu   -0.00116    0.00445    0.00782
 44 Cu   -0.00348    0.00781   -0.00217
 45 Cu   -0.00215   -0.00105   -0.00566
 46 Cu   -0.00542    0.00716   -0.00082
 47 Cu   -0.01037    0.00081   -0.00466
 48 H    -0.00329    0.00472    0.00045
 49 H    -0.00932   -0.00188   -0.00615
 50 H    -0.00638    0.00316   -0.01652
 51 H     0.00232    0.00453   -0.03479
 52 H     0.12192   -0.25529   -0.02454
 53 H     0.00649   -0.00336   -0.00523
 54 H    -0.00276    0.00276    0.00504
 55 H    -0.00462    0.00142   -0.02719
 56 H     0.00375    0.00184   -0.04806
 57 H     0.00044   -0.00101   -0.00088
 58 H    -0.00250   -0.00443   -0.00318
 59 H    -0.00141   -0.00011   -0.00051
 60 H    -0.00295    0.00317    0.00465
 61 H     0.00074    0.00239   -0.00564
 62 H     0.00150   -0.00220   -0.00439
 63 H     0.00068    0.00040   -0.01741
 64 H    -0.00200   -0.00225   -0.00360
 65 O     0.00234   -0.00473    0.01545
 66 O     0.00405    0.00601   -0.04006
 67 O     0.00105   -0.00172   -0.00245
 68 O    -0.00208    0.00913   -0.03075
 69 O    -0.00353   -0.00140   -0.00471
 70 O     0.00390    0.00563   -0.00860
 71 O     0.01378   -0.00221   -0.01354
 72 O    -0.00370   -0.00697   -0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174380    1.500260   14.202862    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453531    3.714643   14.168769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724575    1.498415   14.211269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001128    3.714650   14.216987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294918    4.465276   16.275456    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032932    2.222511   16.292688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729148    4.473810   16.381137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440894    2.279227   16.350709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734268    5.927432   14.215501    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022120    8.164231   14.189611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304262    5.936347   14.192655    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588594    8.170370   14.184372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587887    6.699834   16.270530    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305689    8.909797   16.284277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018317    6.697070   16.284989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302219    1.487535   14.186003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593082    3.714230   14.189885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135357    4.482570   16.279090    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570125    2.226457   16.272119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164569    5.939025   14.188046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451954    8.163676   14.182183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729105    8.929431   16.271139    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443763    6.723243   16.275891    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168637    8.929990   16.265076    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287949    1.213966   20.035150    ( 0.0000,  0.0000,  0.0000)
  49 H      6.966247    2.056911   19.167909    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881189    2.052925   21.075588    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922693    4.250305   20.036124    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346922    3.887805   17.261326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618125    3.566388   20.091439    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019344    4.641993   19.028321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529718    1.262306   20.932246    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250346    3.430769   20.352595    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434834    5.902813   20.783004    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729374    6.650292   20.966208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802478    8.700722   20.048713    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017907    8.860383   19.052518    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598798    7.818067   20.449343    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978734    8.447651   18.971773    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688076    5.594299   20.465268    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607188    7.195012   20.563936    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468222    2.096401   20.015977    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892150    4.207385   19.796811    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097330    8.675542   19.926071    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906719    2.127137   21.258153    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036577    6.776924   21.068893    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822837    8.716498   20.008686    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101091    4.455760   19.994616    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157909    6.409338   20.834361    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:45  -5.10   +inf  -266.382617    3             
iter:   2  09:46:50  -5.87  -3.92  -266.382048    2             
iter:   3  09:47:55  -6.53  -4.03  -266.381781    2             
iter:   4  09:49:00  -6.22  -4.41  -266.381646    2             
iter:   5  09:50:05  -6.83  -4.67  -266.381636    2             
iter:   6  09:51:10  -7.38  -4.75  -266.381624    2             
iter:   7  09:52:15  -7.26  -5.00  -266.381621    2             
iter:   8  09:53:20  -8.33  -5.12  -266.381622    2             

Converged after 8 iterations.

Dipole moment: (30.638173, 24.352594, -1.103632) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.427807
Potential:     +455.578910
External:        +0.000000
XC:            -125.154398
Entropy (-ST):   -0.539927
Local:          +10.891636
--------------------------
Free energy:   -266.651586
Extrapolated:  -266.381622

Fermi level: -3.23172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51214    0.23573
  0   295     -3.39674    0.20973
  0   296     -3.35768    0.19474
  0   297     -3.24890    0.13571

  1   294     -3.63870    0.24580
  1   295     -3.51238    0.23576
  1   296     -3.46336    0.22756
  1   297     -3.34489    0.18904



Forces in eV/Ang:
  0 Cu    0.01476    0.00293    0.04383
  1 Cu   -0.00453   -0.01370    0.03948
  2 Cu   -0.00995    0.00520    0.03919
  3 Cu    0.00185   -0.00548    0.04489
  4 Cu    0.04544   -0.01790   -0.05877
  5 Cu    0.00605    0.01924   -0.02749
  6 Cu   -0.02242    0.05097    0.01314
  7 Cu   -0.03205    0.00903    0.00238
  8 Cu   -0.00551    0.00524   -0.00331
  9 Cu   -0.00418    0.00720   -0.00064
 10 Cu   -0.00146    0.00473   -0.00618
 11 Cu   -0.00048    0.00698   -0.00229
 12 Cu    0.00036    0.01243    0.00215
 13 Cu   -0.00843    0.01033    0.00339
 14 Cu   -0.00848    0.00367    0.00145
 15 Cu   -0.00716   -0.02456   -0.02018
 16 Cu    0.00633    0.00966    0.02910
 17 Cu   -0.00254    0.00677    0.03162
 18 Cu   -0.00288    0.00304    0.05536
 19 Cu    0.00422    0.01291    0.03880
 20 Cu   -0.00061   -0.00190   -0.03016
 21 Cu   -0.00999   -0.01122    0.01027
 22 Cu   -0.00979    0.00771   -0.05700
 23 Cu   -0.00394    0.00545    0.00527
 24 Cu   -0.00272    0.00410   -0.00042
 25 Cu   -0.00412    0.00827    0.00152
 26 Cu   -0.00535    0.00350    0.00008
 27 Cu   -0.00274    0.00535    0.00538
 28 Cu   -0.00709    0.00608    0.00104
 29 Cu   -0.00701    0.00634    0.00287
 30 Cu   -0.00351   -0.00546    0.05961
 31 Cu    0.00366   -0.00724    0.04354
 32 Cu    0.02665    0.02212   -0.02383
 33 Cu   -0.02644   -0.01911   -0.07848
 34 Cu   -0.00608    0.00756    0.00101
 35 Cu   -0.00274    0.00721    0.00109
 36 Cu    0.00750    0.00363    0.01065
 37 Cu   -0.00966    0.01026   -0.00053
 38 Cu   -0.00194    0.00401    0.05453
 39 Cu   -0.00017   -0.00206    0.04801
 40 Cu   -0.00704    0.00355   -0.06033
 41 Cu    0.01382   -0.02908   -0.01324
 42 Cu    0.02276    0.05183   -0.06226
 43 Cu   -0.00229    0.00544    0.00678
 44 Cu   -0.00378    0.00798   -0.00166
 45 Cu   -0.00413    0.00247   -0.00407
 46 Cu   -0.00610    0.00357    0.00364
 47 Cu   -0.01000    0.00457   -0.00292
 48 H    -0.00217    0.00296    0.00059
 49 H    -0.00152   -0.00072   -0.00043
 50 H    -0.00528    0.00406   -0.01817
 51 H     0.00289    0.00436   -0.03538
 52 H     0.12155   -0.24241   -0.02034
 53 H     0.00665   -0.00251   -0.00525
 54 H    -0.00623    0.00497    0.00183
 55 H    -0.00451    0.00360   -0.02676
 56 H     0.00372    0.00188   -0.04687
 57 H     0.00030   -0.00192    0.00012
 58 H    -0.00248   -0.00496   -0.00330
 59 H    -0.00012   -0.00029   -0.00050
 60 H    -0.00209    0.00124   -0.00045
 61 H     0.00065    0.00262   -0.00512
 62 H     0.00137   -0.00127   -0.00368
 63 H     0.00050   -0.00002   -0.01728
 64 H    -0.00182   -0.00273   -0.00285
 65 O     0.00814    0.00199    0.00049
 66 O     0.00176    0.00588   -0.04059
 67 O    -0.00020    0.00081   -0.00503
 68 O    -0.00727    0.01124   -0.04005
 69 O    -0.00289   -0.00258    0.00026
 70 O     0.00090   -0.00537   -0.00461
 71 O     0.00037    0.00225   -0.00586
 72 O    -0.00536   -0.00552   -0.00050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.174082    1.500559   14.202722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453263    3.715031   14.168659    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724354    1.498730   14.211156    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000942    3.714955   14.216919    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294545    4.466036   16.275541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032641    2.223007   16.292672    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728666    4.474104   16.381251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440413    2.278726   16.350311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733989    5.927711   14.215764    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021949    8.164531   14.189589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304033    5.936749   14.192647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588311    8.170702   14.184336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587671    6.700195   16.270694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305284    8.910253   16.284282    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017730    6.697476   16.285201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301957    1.487942   14.186051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592801    3.714579   14.189867    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135266    4.482935   16.279509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569451    2.227004   16.272012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164389    5.939293   14.188349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451745    8.164188   14.182064    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728806    8.929840   16.271053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443364    6.723762   16.275925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168118    8.930362   16.264959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287786    1.214011   20.034954    ( 0.0000,  0.0000,  0.0000)
  49 H      6.965098    2.056727   19.168508    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881245    2.052697   21.076217    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922833    4.250262   20.036277    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346793    3.880298   17.259355    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618140    3.566276   20.091247    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020421    4.641492   19.028138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529791    1.262171   20.932367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250574    3.430789   20.352256    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434882    5.902823   20.782583    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729418    6.650312   20.966156    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802480    8.700820   20.048662    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017936    8.861262   19.052709    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598866    7.818072   20.449076    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978846    8.447454   18.971488    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688123    5.594365   20.465216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607238    7.195094   20.563699    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468025    2.096266   20.016312    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892252    4.207510   19.796729    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097381    8.675484   19.925761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906749    2.127097   21.258257    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036654    6.776873   21.068692    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822890    8.716709   20.008640    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101451    4.455509   19.994428    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157931    6.409425   20.834277    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:03  -5.29   +inf  -266.383612    2             
iter:   2  09:56:08  -6.63  -4.18  -266.383579    2             
iter:   3  09:57:13  -7.30  -4.25  -266.383571    2             
iter:   4  09:58:18  -6.65  -4.34  -266.383557    2             
iter:   5  09:59:23  -7.10  -4.57  -266.383526    2             
iter:   6  10:00:28  -7.51  -4.81  -266.383525    2             

Converged after 6 iterations.

Dipole moment: (30.666654, 24.292437, -1.103494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.444492
Potential:     +455.593973
External:        +0.000000
XC:            -125.154727
Entropy (-ST):   -0.539924
Local:          +10.891683
--------------------------
Free energy:   -266.653487
Extrapolated:  -266.383525

Fermi level: -3.23173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51220    0.23573
  0   295     -3.39675    0.20973
  0   296     -3.35782    0.19479
  0   297     -3.24894    0.13573

  1   294     -3.63901    0.24581
  1   295     -3.51228    0.23574
  1   296     -3.46337    0.22756
  1   297     -3.34482    0.18900



Forces in eV/Ang:
  0 Cu    0.01474    0.00385    0.04325
  1 Cu   -0.00453   -0.01445    0.03887
  2 Cu   -0.00990    0.00613    0.03866
  3 Cu    0.00187   -0.00619    0.04428
  4 Cu    0.04522   -0.01852   -0.05902
  5 Cu    0.00592    0.02002   -0.02894
  6 Cu   -0.02249    0.05006    0.01253
  7 Cu   -0.03196    0.00961    0.00174
  8 Cu   -0.00659    0.00390   -0.00467
  9 Cu   -0.00382    0.00777   -0.00186
 10 Cu    0.00024    0.00336   -0.00754
 11 Cu    0.00040    0.00615   -0.00196
 12 Cu    0.00139    0.01089    0.00276
 13 Cu   -0.00441    0.00884    0.00233
 14 Cu   -0.00743    0.00614    0.00221
 15 Cu   -0.00631   -0.02276   -0.02265
 16 Cu    0.00630    0.00886    0.02831
 17 Cu   -0.00256    0.00734    0.03098
 18 Cu   -0.00285    0.00224    0.05474
 19 Cu    0.00422    0.01347    0.03813
 20 Cu   -0.00075   -0.00065   -0.03074
 21 Cu   -0.01064   -0.01114    0.01058
 22 Cu   -0.00923    0.00777   -0.05636
 23 Cu   -0.00433    0.00485    0.00619
 24 Cu   -0.00230    0.00430   -0.00006
 25 Cu   -0.00368    0.00759    0.00249
 26 Cu   -0.00518    0.00343    0.00052
 27 Cu   -0.00115    0.00338    0.00687
 28 Cu   -0.00635    0.00545    0.00117
 29 Cu   -0.00721    0.00463    0.00414
 30 Cu   -0.00354   -0.00456    0.05873
 31 Cu    0.00365   -0.00798    0.04297
 32 Cu    0.02618    0.02273   -0.02457
 33 Cu   -0.02667   -0.01958   -0.07857
 34 Cu   -0.00556    0.00654    0.00107
 35 Cu   -0.00259    0.00640    0.00137
 36 Cu    0.00747    0.00567    0.01103
 37 Cu   -0.01183    0.00853   -0.00080
 38 Cu   -0.00193    0.00323    0.05404
 39 Cu   -0.00015   -0.00149    0.04750
 40 Cu   -0.00709    0.00419   -0.05976
 41 Cu    0.01353   -0.02830   -0.01288
 42 Cu    0.02243    0.05210   -0.06179
 43 Cu   -0.00146    0.00469    0.00785
 44 Cu   -0.00364    0.00664   -0.00135
 45 Cu   -0.00247   -0.00060   -0.00477
 46 Cu   -0.00563    0.00026    0.00565
 47 Cu   -0.01085    0.00161   -0.00344
 48 H    -0.00052   -0.00024    0.00103
 49 H     0.00307   -0.00062    0.01073
 50 H    -0.00317    0.00394   -0.01744
 51 H     0.00339    0.00454   -0.03539
 52 H     0.11956   -0.23694   -0.01941
 53 H     0.00748   -0.00147   -0.00564
 54 H    -0.00555    0.00538   -0.00314
 55 H    -0.00389    0.00550   -0.02561
 56 H     0.00401    0.00229   -0.04668
 57 H    -0.00000   -0.00179   -0.00020
 58 H    -0.00206   -0.00530   -0.00374
 59 H     0.00137   -0.00030   -0.00078
 60 H    -0.00080    0.00304   -0.00610
 61 H     0.00083    0.00264   -0.00542
 62 H     0.00159   -0.00174   -0.00419
 63 H     0.00051   -0.00010   -0.01750
 64 H    -0.00109   -0.00342   -0.00294
 65 O    -0.00085    0.00490   -0.00856
 66 O     0.00299    0.00531   -0.04068
 67 O     0.00022   -0.00079   -0.00466
 68 O    -0.00978    0.00969   -0.03849
 69 O    -0.00280   -0.00306   -0.00051
 70 O    -0.00180   -0.00529    0.00130
 71 O     0.00093   -0.00005   -0.00201
 72 O    -0.00548   -0.00472   -0.00092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.173706    1.500913   14.202541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452946    3.715502   14.168521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724109    1.499101   14.211004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000723    3.715329   14.216847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294114    4.466923   16.275648    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032314    2.223595   16.292643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728070    4.474489   16.381410    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439852    2.278078   16.349750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733653    5.928053   14.216079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021743    8.164884   14.189572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303755    5.937233   14.192660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587971    8.171085   14.184303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587408    6.700616   16.270905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304802    8.910776   16.284295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017039    6.697959   16.285460    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301642    1.488416   14.186093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592473    3.715005   14.189859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135182    4.483407   16.280035    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568634    2.227648   16.271896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164177    5.939619   14.188715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451493    8.164771   14.181932    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728455    8.930300   16.270938    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442887    6.724330   16.276006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167479    8.930783   16.264813    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287595    1.214035   20.034727    ( 0.0000,  0.0000,  0.0000)
  49 H      6.963768    2.056504   19.169340    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881321    2.052432   21.076967    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923014    4.250212   20.036427    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346676    3.871283   17.257016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618171    3.566141   20.091008    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021710    4.640898   19.027876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529874    1.262035   20.932510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250859    3.430818   20.351829    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434936    5.902822   20.782075    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729476    6.650321   20.966078    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802497    8.700940   20.048598    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017984    8.862333   19.052879    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598951    7.818083   20.448747    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978986    8.447214   18.971135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688183    5.594446   20.465139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607303    7.195186   20.563412    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467789    2.096164   20.016585    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892388    4.207639   19.796587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097434    8.675416   19.925375    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906741    2.127071   21.258304    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036747    6.776795   21.068480    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822927    8.716897   20.008628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101804    4.455228   19.994252    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157944    6.409536   20.834194    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:11  -5.01   +inf  -266.386088    2             
iter:   2  10:03:16  -6.25  -4.04  -266.385904    2             
iter:   3  10:04:21  -6.99  -4.10  -266.385827    2             
iter:   4  10:05:26  -6.12  -4.25  -266.385765    2             
iter:   5  10:06:31  -6.99  -4.46  -266.385748    2             
iter:   6  10:07:36  -7.57  -4.65  -266.385744    2             

Converged after 6 iterations.

Dipole moment: (30.701084, 24.221207, -1.103211) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.432908
Potential:     +455.583729
External:        +0.000000
XC:            -125.158465
Entropy (-ST):   -0.539889
Local:          +10.891845
--------------------------
Free energy:   -266.655688
Extrapolated:  -266.385744

Fermi level: -3.23130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51165    0.23572
  0   295     -3.39629    0.20972
  0   296     -3.35759    0.19488
  0   297     -3.24854    0.13575

  1   294     -3.63892    0.24583
  1   295     -3.51166    0.23572
  1   296     -3.46289    0.22755
  1   297     -3.34429    0.18895



Forces in eV/Ang:
  0 Cu    0.01465    0.00265    0.04390
  1 Cu   -0.00458   -0.01361    0.03940
  2 Cu   -0.00980    0.00493    0.03933
  3 Cu    0.00187   -0.00533    0.04465
  4 Cu    0.04505   -0.01645   -0.05883
  5 Cu    0.00570    0.01955   -0.02976
  6 Cu   -0.02258    0.05198    0.01263
  7 Cu   -0.03203    0.00898    0.00190
  8 Cu   -0.00701    0.00224   -0.00628
  9 Cu   -0.00312    0.00990   -0.00120
 10 Cu    0.00166    0.00178   -0.00927
 11 Cu    0.00125    0.00807   -0.00245
 12 Cu    0.00237    0.01107    0.00119
 13 Cu   -0.00452    0.00946    0.00127
 14 Cu   -0.00525    0.00185    0.00009
 15 Cu   -0.00557   -0.01403   -0.02150
 16 Cu    0.00634    0.01019    0.02928
 17 Cu   -0.00248    0.00641    0.03186
 18 Cu   -0.00290    0.00348    0.05546
 19 Cu    0.00416    0.01256    0.03905
 20 Cu   -0.00094   -0.00203   -0.03066
 21 Cu   -0.01104   -0.01001    0.01161
 22 Cu   -0.00903    0.00892   -0.05504
 23 Cu   -0.00394    0.00419    0.00576
 24 Cu   -0.00223    0.00151   -0.00049
 25 Cu   -0.00335    0.00633    0.00245
 26 Cu   -0.00438    0.00045    0.00010
 27 Cu   -0.00111    0.00121    0.00569
 28 Cu   -0.00582    0.00180   -0.00039
 29 Cu   -0.00568    0.00244    0.00281
 30 Cu   -0.00352   -0.00579    0.05909
 31 Cu    0.00371   -0.00711    0.04351
 32 Cu    0.02586    0.02206   -0.02455
 33 Cu   -0.02699   -0.01744   -0.07838
 34 Cu   -0.00490    0.00551   -0.00001
 35 Cu   -0.00234    0.00809    0.00089
 36 Cu    0.00717    0.00013    0.00860
 37 Cu   -0.00897    0.00944   -0.00155
 38 Cu   -0.00191    0.00447    0.05479
 39 Cu   -0.00016   -0.00241    0.04835
 40 Cu   -0.00724    0.00269   -0.05838
 41 Cu    0.01329   -0.02976   -0.01172
 42 Cu    0.02211    0.05345   -0.06101
 43 Cu   -0.00092    0.00414    0.00743
 44 Cu   -0.00341    0.00285   -0.00094
 45 Cu   -0.00131   -0.00558   -0.00588
 46 Cu   -0.00466    0.00157    0.00217
 47 Cu   -0.01031   -0.00339   -0.00492
 48 H     0.00042   -0.00249    0.00122
 49 H     0.00247   -0.00114    0.01595
 50 H    -0.00206    0.00366   -0.01599
 51 H     0.00391    0.00452   -0.03552
 52 H     0.11682   -0.23351   -0.01929
 53 H     0.00831   -0.00107   -0.00617
 54 H    -0.00351    0.00441   -0.00550
 55 H    -0.00387    0.00609   -0.02484
 56 H     0.00441    0.00228   -0.04673
 57 H    -0.00044   -0.00134   -0.00075
 58 H    -0.00136   -0.00552   -0.00426
 59 H     0.00190   -0.00014   -0.00106
 60 H    -0.00045    0.00535   -0.00760
 61 H     0.00105    0.00271   -0.00589
 62 H     0.00195   -0.00239   -0.00498
 63 H     0.00074    0.00013   -0.01779
 64 H    -0.00046   -0.00373   -0.00338
 65 O    -0.01036    0.00371   -0.00935
 66 O     0.00422    0.00394   -0.04077
 67 O     0.00039   -0.00292   -0.00293
 68 O    -0.00955    0.00722   -0.03414
 69 O    -0.00339   -0.00248   -0.00300
 70 O    -0.00263   -0.00014    0.00402
 71 O     0.00750   -0.00398   -0.00169
 72 O    -0.00479   -0.00446   -0.00258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.173233    1.501312   14.202291    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452578    3.716096   14.168358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723854    1.499519   14.210783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000477    3.715807   14.216766    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293632    4.467961   16.275762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031944    2.224299   16.292588    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727367    4.474930   16.381596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439207    2.277357   16.349009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733255    5.928459   14.216451    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021495    8.165264   14.189556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303424    5.937800   14.192697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587572    8.171493   14.184269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587094    6.701080   16.271159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304234    8.911334   16.284299    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016246    6.698505   16.285757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301273    1.488958   14.186115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592091    3.715540   14.189858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135107    4.483936   16.280658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567685    2.228416   16.271762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163933    5.940006   14.189153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451191    8.165394   14.181790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728060    8.930758   16.270775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442330    6.724968   16.276103    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166707    8.931202   16.264615    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287382    1.214009   20.034466    ( 0.0000,  0.0000,  0.0000)
  49 H      6.962227    2.056232   19.170502    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881431    2.052124   21.077863    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923248    4.250156   20.036554    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346590    3.860492   17.254250    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618233    3.565984   20.090705    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023261    4.640187   19.027495    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529967    1.261908   20.932672    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251216    3.430856   20.351279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434991    5.902811   20.781464    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729558    6.650311   20.965962    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802538    8.701087   20.048517    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018057    8.863651   19.053004    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599057    7.818104   20.448340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979162    8.446917   18.970696    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688261    5.594546   20.465021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607390    7.195285   20.563062    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467396    2.096085   20.016778    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892579    4.207759   19.796356    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097490    8.675308   19.924921    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906688    2.127037   21.258323    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036848    6.776693   21.068224    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822935    8.717117   20.008688    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102229    4.454866   19.994091    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157953    6.409672   20.834089    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:19  -4.83   +inf  -266.389072    2             
iter:   2  10:10:24  -5.93  -3.85  -266.388598    2             
iter:   3  10:11:29  -6.45  -3.95  -266.388410    2             
iter:   4  10:12:34  -5.99  -4.12  -266.388319    2             
iter:   5  10:13:39  -6.59  -4.44  -266.388258    2             
iter:   6  10:14:44  -6.97  -4.56  -266.388246    2             
iter:   7  10:15:49  -6.89  -4.69  -266.388255    2             
iter:   8  10:16:54  -7.75  -4.87  -266.388258    2             

Converged after 8 iterations.

Dipole moment: (30.740613, 24.146068, -1.103585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.420194
Potential:     +455.571774
External:        +0.000000
XC:            -125.162505
Entropy (-ST):   -0.539880
Local:          +10.892607
--------------------------
Free energy:   -266.658198
Extrapolated:  -266.388258

Fermi level: -3.23133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51167    0.23571
  0   295     -3.39635    0.20973
  0   296     -3.35766    0.19490
  0   297     -3.24866    0.13580

  1   294     -3.63949    0.24585
  1   295     -3.51146    0.23569
  1   296     -3.46284    0.22753
  1   297     -3.34424    0.18892



Forces in eV/Ang:
  0 Cu    0.01468    0.00301    0.04450
  1 Cu   -0.00445   -0.01345    0.04020
  2 Cu   -0.00995    0.00532    0.03984
  3 Cu    0.00183   -0.00544    0.04532
  4 Cu    0.04512   -0.01647   -0.05843
  5 Cu    0.00542    0.02040   -0.03028
  6 Cu   -0.02285    0.05210    0.01197
  7 Cu   -0.03197    0.00928    0.00168
  8 Cu   -0.00520    0.00430   -0.00274
  9 Cu   -0.00321    0.00449    0.00121
 10 Cu   -0.00111    0.00379   -0.00596
 11 Cu   -0.00047    0.00688   -0.00097
 12 Cu    0.00151    0.00760    0.00211
 13 Cu   -0.01098    0.00849    0.00339
 14 Cu   -0.00873   -0.00148    0.00255
 15 Cu   -0.00449   -0.03044   -0.02565
 16 Cu    0.00634    0.00990    0.02986
 17 Cu   -0.00283    0.00638    0.03256
 18 Cu   -0.00272    0.00323    0.05586
 19 Cu    0.00455    0.01253    0.03978
 20 Cu   -0.00124   -0.00162   -0.03065
 21 Cu   -0.01118   -0.00944    0.01214
 22 Cu   -0.00944    0.00959   -0.05450
 23 Cu   -0.00258    0.00493    0.00343
 24 Cu   -0.00279    0.00273   -0.00045
 25 Cu   -0.00413    0.00705    0.00194
 26 Cu   -0.00486    0.00171    0.00013
 27 Cu   -0.00423    0.00404    0.00531
 28 Cu   -0.00653    0.00386    0.00153
 29 Cu   -0.00375    0.00524    0.00211
 30 Cu   -0.00339   -0.00567    0.05948
 31 Cu    0.00364   -0.00709    0.04427
 32 Cu    0.02531    0.02239   -0.02487
 33 Cu   -0.02757   -0.01759   -0.07823
 34 Cu   -0.00535    0.00584   -0.00001
 35 Cu   -0.00154    0.00654    0.00225
 36 Cu    0.01019   -0.00216    0.01171
 37 Cu   -0.00398    0.00811    0.00076
 38 Cu   -0.00209    0.00425    0.05513
 39 Cu   -0.00019   -0.00250    0.04846
 40 Cu   -0.00793    0.00303   -0.05752
 41 Cu    0.01353   -0.02944   -0.01091
 42 Cu    0.02195    0.05429   -0.06114
 43 Cu   -0.00272    0.00505    0.00475
 44 Cu   -0.00376    0.00594    0.00016
 45 Cu   -0.00475    0.00203   -0.00287
 46 Cu   -0.00503    0.00187    0.00566
 47 Cu   -0.00817    0.00437   -0.00252
 48 H    -0.00043   -0.00090    0.00074
 49 H     0.00105   -0.00063    0.00493
 50 H    -0.00360    0.00491   -0.01738
 51 H     0.00501    0.00404   -0.03612
 52 H     0.11489   -0.21422   -0.01344
 53 H     0.00775   -0.00137   -0.00607
 54 H    -0.00694    0.00529   -0.00247
 55 H    -0.00518    0.00557   -0.02533
 56 H     0.00431    0.00143   -0.04486
 57 H    -0.00094   -0.00155    0.00088
 58 H    -0.00139   -0.00591   -0.00418
 59 H     0.00088   -0.00034   -0.00097
 60 H    -0.00172    0.00182   -0.00346
 61 H     0.00077    0.00268   -0.00497
 62 H     0.00185   -0.00096   -0.00391
 63 H     0.00070    0.00001   -0.01741
 64 H    -0.00071   -0.00363   -0.00268
 65 O     0.00732    0.00608   -0.00728
 66 O    -0.00002    0.00485   -0.03999
 67 O    -0.00151    0.00170   -0.00577
 68 O    -0.01060    0.01016   -0.04121
 69 O    -0.00178   -0.00367    0.00143
 70 O    -0.00100   -0.00819   -0.00252
 71 O    -0.00404    0.00170    0.00041
 72 O    -0.00630   -0.00373    0.00089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.172657    1.501803   14.202004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452142    3.716770   14.168199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723541    1.500032   14.210521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000168    3.716409   14.216694    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293071    4.469150   16.275903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031410    2.225146   16.292533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726464    4.475391   16.381859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438466    2.276265   16.347951    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732795    5.928965   14.216866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021182    8.165702   14.189542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303009    5.938493   14.192759    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587086    8.171956   14.184235    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586662    6.701648   16.271467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303540    8.911974   16.284322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015345    6.699182   16.286095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300821    1.489597   14.186111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591650    3.716201   14.189890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135099    4.484504   16.281467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566636    2.229335   16.271641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163619    5.940491   14.189647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450818    8.166123   14.181652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727548    8.931335   16.270595    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441661    6.725707   16.276277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165788    8.931743   16.264384    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287127    1.213940   20.034155    ( 0.0000,  0.0000,  0.0000)
  49 H      6.960387    2.055903   19.171926    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881562    2.051782   21.078916    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923573    4.250086   20.036614    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346591    3.847514   17.251005    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618336    3.565791   20.090316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.025098    4.639343   19.027004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530047    1.261788   20.932833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251667    3.430895   20.350561    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435038    5.902785   20.780742    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729668    6.650265   20.965794    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802594    8.701266   20.048414    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018143    8.865242   19.053133    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599188    7.818139   20.447842    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979385    8.446568   18.970157    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688361    5.594668   20.464840    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607503    7.195390   20.562638    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467077    2.096079   20.016893    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892778    4.207884   19.795990    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097522    8.675223   19.924331    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906553    2.127045   21.258164    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036984    6.776538   21.067982    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822931    8.717250   20.008737    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102568    4.454487   19.993982    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157927    6.409850   20.834010    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:37  -4.82   +inf  -266.391452    2             
iter:   2  10:19:42  -6.11  -3.91  -266.391302    2             
iter:   3  10:20:47  -6.74  -4.03  -266.391198    2             
iter:   4  10:21:52  -6.10  -4.12  -266.391174    2             
iter:   5  10:22:57  -6.60  -4.31  -266.391099    2             
iter:   6  10:24:02  -6.93  -4.57  -266.391084    2             
iter:   7  10:25:06  -6.84  -4.64  -266.391093    2             
iter:   8  10:26:11  -7.89  -4.85  -266.391090    2             

Converged after 8 iterations.

Dipole moment: (30.787286, 24.053809, -1.102548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.370201
Potential:     +455.527663
External:        +0.000000
XC:            -125.171638
Entropy (-ST):   -0.539865
Local:          +10.893018
--------------------------
Free energy:   -266.661023
Extrapolated:  -266.391090

Fermi level: -3.23092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51125    0.23571
  0   295     -3.39587    0.20971
  0   296     -3.35760    0.19505
  0   297     -3.24829    0.13583

  1   294     -3.63955    0.24587
  1   295     -3.51089    0.23566
  1   296     -3.46242    0.22753
  1   297     -3.34365    0.18884



Forces in eV/Ang:
  0 Cu    0.01464    0.00302    0.04346
  1 Cu   -0.00473   -0.01368    0.03917
  2 Cu   -0.00981    0.00539    0.03873
  3 Cu    0.00192   -0.00560    0.04424
  4 Cu    0.04454   -0.01670   -0.05878
  5 Cu    0.00527    0.02113   -0.03166
  6 Cu   -0.02312    0.05181    0.01081
  7 Cu   -0.03254    0.00971    0.00121
  8 Cu   -0.00645    0.00343   -0.00404
  9 Cu   -0.00306    0.00478    0.00056
 10 Cu    0.00039    0.00274   -0.00733
 11 Cu   -0.00106    0.00487   -0.00075
 12 Cu    0.00206    0.00280    0.00013
 13 Cu   -0.00736    0.00748    0.00190
 14 Cu   -0.00954   -0.00453    0.00290
 15 Cu   -0.00345   -0.03296   -0.03224
 16 Cu    0.00623    0.01017    0.02823
 17 Cu   -0.00294    0.00640    0.03081
 18 Cu   -0.00274    0.00330    0.05436
 19 Cu    0.00458    0.01251    0.03795
 20 Cu   -0.00166   -0.00046   -0.03271
 21 Cu   -0.01234   -0.00895    0.01130
 22 Cu   -0.00868    0.01006   -0.05485
 23 Cu   -0.00382    0.00387    0.00283
 24 Cu   -0.00361    0.00494   -0.00117
 25 Cu   -0.00392    0.00594    0.00121
 26 Cu   -0.00408    0.00363   -0.00049
 27 Cu   -0.00218    0.00365    0.00345
 28 Cu   -0.00643    0.00601   -0.00014
 29 Cu   -0.00511    0.00500    0.00006
 30 Cu   -0.00347   -0.00587    0.05824
 31 Cu    0.00383   -0.00733    0.04332
 32 Cu    0.02513    0.02279   -0.02550
 33 Cu   -0.02758   -0.01765   -0.07838
 34 Cu   -0.00501    0.00521    0.00045
 35 Cu   -0.00030    0.00433    0.00258
 36 Cu    0.01248   -0.00584    0.01099
 37 Cu   -0.00612    0.00722   -0.00032
 38 Cu   -0.00194    0.00434    0.05376
 39 Cu   -0.00008   -0.00245    0.04728
 40 Cu   -0.00766    0.00377   -0.05750
 41 Cu    0.01279   -0.02859   -0.01113
 42 Cu    0.02159    0.05505   -0.06169
 43 Cu   -0.00135    0.00366    0.00411
 44 Cu   -0.00366    0.00572   -0.00098
 45 Cu   -0.00317    0.00085   -0.00536
 46 Cu   -0.00468   -0.00027    0.00409
 47 Cu   -0.00921    0.00316   -0.00515
 48 H    -0.00223    0.00174    0.00004
 49 H    -0.00574   -0.00114   -0.00747
 50 H    -0.00688    0.00576   -0.01688
 51 H     0.00375    0.00391   -0.03569
 52 H     0.11087   -0.19434   -0.00943
 53 H     0.00618   -0.00347   -0.00598
 54 H    -0.00722    0.00407    0.00470
 55 H    -0.00702    0.00274   -0.02620
 56 H     0.00422    0.00111   -0.04404
 57 H    -0.00116   -0.00205    0.00140
 58 H    -0.00092   -0.00606   -0.00415
 59 H    -0.00109   -0.00069   -0.00089
 60 H    -0.00311    0.00030    0.00305
 61 H     0.00067    0.00268   -0.00470
 62 H     0.00171   -0.00076   -0.00455
 63 H     0.00123    0.00089   -0.01701
 64 H    -0.00152   -0.00245   -0.00300
 65 O     0.01864    0.00313    0.00487
 66 O     0.00094    0.00509   -0.03908
 67 O    -0.00251    0.00275   -0.00473
 68 O    -0.00579    0.01290   -0.04025
 69 O    -0.00175   -0.00291    0.00193
 70 O     0.00262   -0.00764   -0.01006
 71 O    -0.00449    0.00642   -0.00681
 72 O    -0.00592   -0.00604    0.00179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.171947    1.502382   14.201653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451633    3.717541   14.168035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723194    1.500631   14.210183    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999785    3.717111   14.216634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292441    4.470421   16.276037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030762    2.226134   16.292454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725333    4.475820   16.382208    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437641    2.274710   16.346417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732245    5.929563   14.217318    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020786    8.166244   14.189516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302507    5.939305   14.192836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586517    8.172511   14.184189    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586139    6.702321   16.271805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302710    8.912743   16.284337    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014304    6.699997   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     6.300285    1.490334   14.186090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591170    3.716961   14.189964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135213    4.485044   16.282470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565442    2.230404   16.271515    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163253    5.941058   14.190196    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450368    8.166965   14.181498    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726941    8.932016   16.270350    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440875    6.726515   16.276510    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164689    8.932393   16.264071    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286797    1.213875   20.033783    ( 0.0000,  0.0000,  0.0000)
  49 H      6.958123    2.055504   19.173409    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881649    2.051428   21.080113    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923977    4.250004   20.036560    ( 0.0000,  0.0000,  0.0000)
  52 H      2.346758    3.832357   17.247321    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618464    3.565522   20.089832    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027214    4.638347   19.026523    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530077    1.261633   20.932941    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252221    3.430928   20.349622    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435072    5.902732   20.779917    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729813    6.650171   20.965568    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802633    8.701470   20.048287    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018213    8.867087   19.053378    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599343    7.818194   20.447248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979657    8.446167   18.969498    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688495    5.594828   20.464578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607625    7.195517   20.562129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467041    2.096101   20.017135    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893000    4.208024   19.795444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097508    8.675181   19.923612    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906404    2.127157   21.257783    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037153    6.776336   21.067763    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822977    8.717295   20.008640    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102809    4.454176   19.993798    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157863    6.410022   20.833975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:59  -4.46   +inf  -266.397320    2             
iter:   2  10:29:04  -5.23  -3.59  -266.395726    2             
iter:   3  10:30:09  -6.01  -3.66  -266.394603    2             
iter:   4  10:31:14  -5.51  -4.08  -266.394299    2             
iter:   5  10:32:19  -6.34  -4.25  -266.394208    2             
iter:   6  10:33:24  -6.54  -4.36  -266.394142    2             
iter:   7  10:34:29  -6.62  -4.60  -266.394146    2             
iter:   8  10:35:34  -7.56  -4.74  -266.394153    2             

Converged after 8 iterations.

Dipole moment: (30.840872, 23.944848, -1.102763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.364522
Potential:     +455.523576
External:        +0.000000
XC:            -125.176428
Entropy (-ST):   -0.539834
Local:          +10.893139
--------------------------
Free energy:   -266.664069
Extrapolated:  -266.394153

Fermi level: -3.23060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51085    0.23570
  0   295     -3.39558    0.20972
  0   296     -3.35738    0.19509
  0   297     -3.24806    0.13589

  1   294     -3.63987    0.24590
  1   295     -3.51027    0.23562
  1   296     -3.46201    0.22751
  1   297     -3.34323    0.18879



Forces in eV/Ang:
  0 Cu    0.01446    0.00320    0.04460
  1 Cu   -0.00446   -0.01335    0.04034
  2 Cu   -0.00984    0.00556    0.03987
  3 Cu    0.00181   -0.00560    0.04509
  4 Cu    0.04482   -0.01480   -0.05856
  5 Cu    0.00475    0.02124   -0.03367
  6 Cu   -0.02319    0.05346    0.01074
  7 Cu   -0.03203    0.00940    0.00013
  8 Cu   -0.00562    0.00243   -0.00422
  9 Cu   -0.00242    0.00423    0.00066
 10 Cu    0.00021    0.00188   -0.00758
 11 Cu    0.00028    0.00660   -0.00039
 12 Cu    0.00281    0.00347    0.00184
 13 Cu   -0.00816    0.00572    0.00197
 14 Cu   -0.00807   -0.00257    0.00333
 15 Cu   -0.00203   -0.03741   -0.03379
 16 Cu    0.00634    0.01002    0.03009
 17 Cu   -0.00297    0.00608    0.03305
 18 Cu   -0.00263    0.00325    0.05576
 19 Cu    0.00475    0.01220    0.04030
 20 Cu   -0.00187   -0.00137   -0.03154
 21 Cu   -0.01240   -0.00766    0.01384
 22 Cu   -0.00905    0.01143   -0.05184
 23 Cu   -0.00195    0.00330    0.00293
 24 Cu   -0.00231    0.00136   -0.00124
 25 Cu   -0.00356    0.00491    0.00171
 26 Cu   -0.00468   -0.00001   -0.00048
 27 Cu   -0.00319    0.00019    0.00489
 28 Cu   -0.00557    0.00333    0.00099
 29 Cu   -0.00258    0.00155    0.00120
 30 Cu   -0.00325   -0.00567    0.05880
 31 Cu    0.00370   -0.00711    0.04439
 32 Cu    0.02411    0.02247   -0.02669
 33 Cu   -0.02874   -0.01581   -0.07831
 34 Cu   -0.00425    0.00471    0.00030
 35 Cu   -0.00083    0.00595    0.00279
 36 Cu    0.01310   -0.00478    0.01317
 37 Cu   -0.00318    0.00517    0.00134
 38 Cu   -0.00215    0.00434    0.05518
 39 Cu   -0.00021   -0.00276    0.04853
 40 Cu   -0.00864    0.00252   -0.05505
 41 Cu    0.01293   -0.02972   -0.00896
 42 Cu    0.02107    0.05671   -0.06018
 43 Cu   -0.00271    0.00305    0.00443
 44 Cu   -0.00361    0.00372    0.00045
 45 Cu   -0.00357   -0.00094   -0.00378
 46 Cu   -0.00405   -0.00343    0.00714
 47 Cu   -0.00771    0.00144   -0.00322
 48 H    -0.00094    0.00046   -0.00060
 49 H    -0.00382   -0.00098   -0.00207
 50 H    -0.00703    0.00622   -0.01610
 51 H     0.00156    0.00399   -0.03479
 52 H     0.10595   -0.17753   -0.00485
 53 H     0.00559   -0.00376   -0.00618
 54 H    -0.00684    0.00380    0.00557
 55 H    -0.00754    0.00256   -0.02609
 56 H     0.00385    0.00156   -0.04411
 57 H    -0.00121   -0.00261    0.00138
 58 H    -0.00003   -0.00606   -0.00399
 59 H    -0.00068   -0.00124   -0.00126
 60 H    -0.00283    0.00117    0.00084
 61 H     0.00068    0.00265   -0.00472
 62 H     0.00177   -0.00100   -0.00563
 63 H     0.00153    0.00147   -0.01695
 64 H    -0.00162   -0.00227   -0.00342
 65 O     0.01346    0.00343    0.00004
 66 O     0.00372    0.00552   -0.03849
 67 O    -0.00264    0.00095   -0.00367
 68 O    -0.00524    0.01248   -0.03691
 69 O    -0.00202   -0.00163    0.00084
 70 O     0.00120   -0.00679   -0.00687
 71 O    -0.00259    0.00768   -0.00850
 72 O    -0.00571   -0.00727    0.00170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.171080    1.503051   14.201210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451044    3.718426   14.167867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722801    1.501321   14.209733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999339    3.717988   14.216595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291748    4.471818   16.276206    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029940    2.227271   16.292352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723938    4.476247   16.382680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436739    2.272417   16.344201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731621    5.930269   14.217825    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020310    8.166840   14.189471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301898    5.940252   14.192945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585825    8.173102   14.184127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585479    6.703052   16.272220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301721    8.913619   16.284369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013141    6.700912   16.286828    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299654    1.491192   14.186043    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590629    3.717890   14.190099    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135521    4.485564   16.283787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564126    2.231624   16.271420    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162789    5.941721   14.190827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449818    8.167911   14.181356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726199    8.932788   16.270049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439952    6.727336   16.276895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163386    8.933147   16.263690    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286399    1.213787   20.033319    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955370    2.055022   19.175077    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881666    2.051081   21.081470    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924435    4.249913   20.036311    ( 0.0000,  0.0000,  0.0000)
  52 H      2.347221    3.814518   17.243183    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618622    3.565147   20.089216    ( 0.0000,  0.0000,  0.0000)
  54 H      1.029670    4.637165   19.026084    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530018    1.261436   20.932935    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252902    3.430965   20.348317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435087    5.902627   20.778969    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730019    6.650006   20.965267    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802658    8.701693   20.048123    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018267    8.869271   19.053717    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599529    7.818276   20.446525    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979993    8.445694   18.968656    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688678    5.595049   20.464178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607750    7.195668   20.561499    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467266    2.096172   20.017428    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893321    4.208201   19.794608    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097431    8.675154   19.922751    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906239    2.127415   21.257127    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037352    6.776100   21.067550    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823057    8.717236   20.008419    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102970    4.453988   19.993469    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157742    6.410147   20.833994    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:17  -4.51   +inf  -266.398032    2             
iter:   2  10:38:22  -5.94  -3.78  -266.397649    2             
iter:   3  10:39:27  -5.80  -3.93  -266.397506    2             
iter:   4  10:40:32  -6.29  -4.11  -266.397523    2             
iter:   5  10:41:37  -6.42  -4.05  -266.397348    2             
iter:   6  10:42:42  -6.65  -4.40  -266.397343    2             
iter:   7  10:43:47  -6.73  -4.49  -266.397345    2             
iter:   8  10:44:52  -7.59  -4.69  -266.397335    2             

Converged after 8 iterations.

Dipole moment: (30.906599, 23.819823, -1.101685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.338998
Potential:     +455.501728
External:        +0.000000
XC:            -125.183383
Entropy (-ST):   -0.539812
Local:          +10.893224
--------------------------
Free energy:   -266.667241
Extrapolated:  -266.397335

Fermi level: -3.23001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51026    0.23570
  0   295     -3.39494    0.20970
  0   296     -3.35716    0.19525
  0   297     -3.24756    0.13594

  1   294     -3.63993    0.24592
  1   295     -3.50951    0.23560
  1   296     -3.46142    0.22751
  1   297     -3.34240    0.18868



Forces in eV/Ang:
  0 Cu    0.01461    0.00265    0.04384
  1 Cu   -0.00469   -0.01315    0.03957
  2 Cu   -0.00985    0.00505    0.03901
  3 Cu    0.00195   -0.00524    0.04441
  4 Cu    0.04397   -0.01487   -0.05818
  5 Cu    0.00455    0.02219   -0.03424
  6 Cu   -0.02360    0.05342    0.00981
  7 Cu   -0.03284    0.00976    0.00009
  8 Cu   -0.00617    0.00073   -0.00522
  9 Cu   -0.00192    0.00260    0.00153
 10 Cu    0.00133    0.00005   -0.00853
 11 Cu   -0.00141    0.00295   -0.00003
 12 Cu    0.00272   -0.00209    0.00023
 13 Cu   -0.00652    0.00350    0.00190
 14 Cu   -0.00866   -0.01052    0.00352
 15 Cu   -0.00065   -0.04119   -0.03941
 16 Cu    0.00618    0.01100    0.02828
 17 Cu   -0.00337    0.00565    0.03115
 18 Cu   -0.00251    0.00400    0.05429
 19 Cu    0.00503    0.01175    0.03833
 20 Cu   -0.00257   -0.00011   -0.03400
 21 Cu   -0.01388   -0.00692    0.01252
 22 Cu   -0.00831    0.01212   -0.05246
 23 Cu   -0.00388    0.00260    0.00267
 24 Cu   -0.00405    0.00515   -0.00104
 25 Cu   -0.00345    0.00398    0.00075
 26 Cu   -0.00323    0.00345   -0.00025
 27 Cu   -0.00069    0.00160    0.00250
 28 Cu   -0.00562    0.00617    0.00001
 29 Cu   -0.00466    0.00256   -0.00125
 30 Cu   -0.00336   -0.00668    0.05751
 31 Cu    0.00381   -0.00695    0.04365
 32 Cu    0.02385    0.02278   -0.02688
 33 Cu   -0.02859   -0.01571   -0.07782
 34 Cu   -0.00408    0.00370    0.00184
 35 Cu    0.00113    0.00224    0.00323
 36 Cu    0.01665   -0.01394    0.01167
 37 Cu   -0.00313    0.00309    0.00174
 38 Cu   -0.00208    0.00511    0.05381
 39 Cu   -0.00006   -0.00318    0.04721
 40 Cu   -0.00833    0.00347   -0.05464
 41 Cu    0.01200   -0.02863   -0.00878
 42 Cu    0.02068    0.05761   -0.06078
 43 Cu   -0.00056    0.00197    0.00418
 44 Cu   -0.00333    0.00481    0.00092
 45 Cu   -0.00261   -0.00233   -0.00565
 46 Cu   -0.00340   -0.00140    0.00413
 47 Cu   -0.00777   -0.00026   -0.00470
 48 H     0.00277   -0.00357   -0.00117
 49 H     0.00682    0.00035    0.01221
 50 H    -0.00285    0.00645   -0.01713
 51 H     0.00134    0.00374   -0.03432
 52 H     0.09946   -0.14654    0.00166
 53 H     0.00719    0.00012   -0.00655
 54 H    -0.00927    0.00672   -0.00502
 55 H    -0.00579    0.00697   -0.02459
 56 H     0.00313    0.00181   -0.04359
 57 H    -0.00132   -0.00219    0.00247
 58 H     0.00027   -0.00544   -0.00325
 59 H     0.00111   -0.00178   -0.00184
 60 H    -0.00126    0.00159   -0.00841
 61 H     0.00047    0.00282   -0.00435
 62 H     0.00174    0.00003   -0.00427
 63 H     0.00077    0.00003   -0.01724
 64 H    -0.00011   -0.00436   -0.00254
 65 O     0.00109    0.00642   -0.01707
 66 O     0.00284    0.00489   -0.03537
 67 O    -0.00228   -0.00001   -0.00467
 68 O    -0.01180    0.00652   -0.03501
 69 O    -0.00214   -0.00127    0.00046
 70 O    -0.00301   -0.00682    0.00316
 71 O    -0.00317    0.00116    0.00419
 72 O    -0.00600   -0.00358    0.00218

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.170029    1.503774   14.200640    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450383    3.719396   14.167719    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722395    1.502060   14.209125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998791    3.718963   14.216583    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291004    4.473210   16.276372    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028969    2.228515   16.292231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722251    4.476463   16.383283    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435793    2.269196   16.341076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730871    5.931073   14.218389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019706    8.167590   14.189409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301177    5.941325   14.193068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585036    8.173819   14.184056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584741    6.703876   16.272666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300558    8.914683   16.284396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011797    6.701956   16.287194    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298922    1.492157   14.186012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590075    3.718908   14.190315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136151    4.485819   16.285414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.562682    2.232958   16.271369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162279    5.942460   14.191549    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449167    8.169001   14.181237    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725343    8.933609   16.269636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438901    6.728213   16.277372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161860    8.933961   16.263197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286027    1.213578   20.032754    ( 0.0000,  0.0000,  0.0000)
  49 H      6.952408    2.054490   19.177279    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881699    2.050769   21.082895    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924944    4.249821   20.035759    ( 0.0000,  0.0000,  0.0000)
  52 H      2.348170    3.794262   17.238756    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618873    3.564756   20.088441    ( 0.0000,  0.0000,  0.0000)
  54 H      1.032367    4.635895   19.025434    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529893    1.261322   20.932761    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253700    3.431016   20.346513    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435075    5.902474   20.777934    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730287    6.649764   20.964898    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802714    8.701915   20.047903    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018336    8.871794   19.053915    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599741    7.818399   20.445672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980396    8.445175   18.967658    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688893    5.595294   20.463577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607909    7.195779   20.560764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467472    2.096377   20.017337    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893727    4.208416   19.793436    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097294    8.675120   19.921713    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905874    2.127703   21.256125    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037567    6.775834   21.067336    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823065    8.717054   20.008311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103032    4.453776   19.993294    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157539    6.410291   20.834081    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:39  -4.25   +inf  -266.403164    2             
iter:   2  10:47:44  -5.44  -3.64  -266.401671    2             
iter:   3  10:48:49  -6.03  -3.72  -266.401025    2             
iter:   4  10:49:54  -5.32  -3.91  -266.400696    2             
iter:   5  10:50:59  -6.07  -4.11  -266.400495    2             
iter:   6  10:52:04  -6.44  -4.30  -266.400435    2             
iter:   7  10:53:09  -6.28  -4.43  -266.400450    2             
iter:   8  10:54:14  -7.31  -4.61  -266.400456    2             
iter:   9  10:55:19  -6.93  -4.68  -266.400407    2             
iter:  10  10:56:24  -7.60  -4.83  -266.400404    2             

Converged after 10 iterations.

Dipole moment: (30.976500, 23.679297, -1.101186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.357498
Potential:     +455.520018
External:        +0.000000
XC:            -125.186658
Entropy (-ST):   -0.539766
Local:          +10.893618
--------------------------
Free energy:   -266.670287
Extrapolated:  -266.400404

Fermi level: -3.22951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50973    0.23570
  0   295     -3.39443    0.20970
  0   296     -3.35693    0.19536
  0   297     -3.24714    0.13599

  1   294     -3.64014    0.24595
  1   295     -3.50880    0.23557
  1   296     -3.46086    0.22750
  1   297     -3.34172    0.18859



Forces in eV/Ang:
  0 Cu    0.01437    0.00358    0.04385
  1 Cu   -0.00472   -0.01361    0.03986
  2 Cu   -0.00976    0.00602    0.03900
  3 Cu    0.00185   -0.00586    0.04430
  4 Cu    0.04424   -0.01412   -0.05907
  5 Cu    0.00386    0.02267   -0.03740
  6 Cu   -0.02374    0.05384    0.00909
  7 Cu   -0.03244    0.01008   -0.00167
  8 Cu   -0.00652   -0.00000   -0.00674
  9 Cu   -0.00178    0.00154    0.00319
 10 Cu    0.00158   -0.00060   -0.01041
 11 Cu   -0.00070    0.00402    0.00086
 12 Cu    0.00293   -0.00043    0.00155
 13 Cu   -0.00933    0.00413    0.00361
 14 Cu   -0.00608   -0.01708    0.00337
 15 Cu    0.00020   -0.04491   -0.03940
 16 Cu    0.00626    0.01013    0.02866
 17 Cu   -0.00331    0.00612    0.03162
 18 Cu   -0.00265    0.00314    0.05419
 19 Cu    0.00508    0.01218    0.03883
 20 Cu   -0.00305    0.00080   -0.03382
 21 Cu   -0.01434   -0.00590    0.01424
 22 Cu   -0.00860    0.01315   -0.05000
 23 Cu   -0.00228    0.00304    0.00310
 24 Cu   -0.00309    0.00257   -0.00092
 25 Cu   -0.00321    0.00355    0.00261
 26 Cu   -0.00410    0.00083    0.00028
 27 Cu   -0.00375   -0.00027    0.00207
 28 Cu   -0.00522    0.00231    0.00062
 29 Cu   -0.00078    0.00027   -0.00168
 30 Cu   -0.00318   -0.00573    0.05723
 31 Cu    0.00397   -0.00750    0.04398
 32 Cu    0.02262    0.02302   -0.02861
 33 Cu   -0.02999   -0.01500   -0.07876
 34 Cu   -0.00355    0.00337    0.00085
 35 Cu    0.00062    0.00329    0.00431
 36 Cu    0.01666   -0.02171    0.01254
 37 Cu    0.00169    0.00383    0.00311
 38 Cu   -0.00201    0.00427    0.05380
 39 Cu   -0.00016   -0.00284    0.04704
 40 Cu   -0.00916    0.00404   -0.05259
 41 Cu    0.01173   -0.02799   -0.00713
 42 Cu    0.02007    0.05907   -0.06005
 43 Cu   -0.00251    0.00225    0.00506
 44 Cu   -0.00376    0.00257    0.00210
 45 Cu   -0.00239   -0.00568   -0.00346
 46 Cu   -0.00349    0.00117    0.00245
 47 Cu   -0.00796   -0.00402   -0.00299
 48 H     0.00248   -0.00094   -0.00242
 49 H     0.00385    0.00079    0.00103
 50 H    -0.00481    0.00700   -0.01775
 51 H     0.00263    0.00334   -0.03368
 52 H     0.09106   -0.11055    0.01047
 53 H     0.00629    0.00048   -0.00584
 54 H    -0.01185    0.00812   -0.00169
 55 H    -0.00597    0.00589   -0.02482
 56 H     0.00231    0.00101   -0.04144
 57 H    -0.00146   -0.00089    0.00411
 58 H    -0.00055   -0.00427   -0.00236
 59 H    -0.00029   -0.00256   -0.00201
 60 H    -0.00271   -0.00161   -0.00322
 61 H    -0.00024    0.00235   -0.00382
 62 H     0.00122    0.00076   -0.00356
 63 H     0.00078   -0.00019   -0.01664
 64 H     0.00011   -0.00464   -0.00206
 65 O     0.00979    0.00263   -0.00525
 66 O    -0.00032    0.00714   -0.03181
 67 O    -0.00221    0.00043   -0.00553
 68 O    -0.00873    0.00601   -0.03030
 69 O    -0.00086   -0.00160   -0.00074
 70 O    -0.00038   -0.00426   -0.00445
 71 O    -0.00236    0.00186   -0.00039
 72 O    -0.00521   -0.00407    0.00238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.168726    1.504537   14.199846    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449635    3.720443   14.167658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721990    1.502833   14.208228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998149    3.720104   14.216631    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290231    4.474643   16.276583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027702    2.229922   16.292157    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720279    4.476165   16.384048    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434828    2.264575   16.336710    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730012    5.932019   14.219048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018970    8.168455   14.189325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300321    5.942546   14.193271    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584091    8.174606   14.183991    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583813    6.704750   16.273150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299186    8.915864   16.284439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010358    6.703084   16.287517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298072    1.493254   14.185976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589499    3.720076   14.190675    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.137240    4.485438   16.287486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.561240    2.234463   16.271424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161647    5.943303   14.192428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448371    8.170204   14.181189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724352    8.934360   16.269139    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437684    6.729231   16.277921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160033    8.934718   16.262608    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285690    1.213304   20.032029    ( 0.0000,  0.0000,  0.0000)
  49 H      6.949159    2.053920   19.179765    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881662    2.050554   21.084262    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925563    4.249733   20.034671    ( 0.0000,  0.0000,  0.0000)
  52 H      2.349988    3.771617   17.234315    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619244    3.564358   20.087476    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035182    4.634616   19.024635    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529653    1.261305   20.932238    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254619    3.431063   20.343950    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435020    5.902298   20.776875    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730598    6.649440   20.964462    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802763    8.702100   20.047605    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018363    8.874594   19.054082    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599960    7.818570   20.444664    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980865    8.444629   18.966482    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689148    5.595558   20.462661    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608110    7.195806   20.559912    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467956    2.096643   20.017118    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894141    4.208778   19.791783    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097081    8.675093   19.920426    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905317    2.128051   21.254677    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037827    6.775515   21.067081    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823066    8.716782   20.008088    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102998    4.453570   19.993157    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157229    6.410414   20.834261    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:12  -4.14   +inf  -266.405391    3             
iter:   2  10:59:17  -5.52  -3.62  -266.404023    2             
iter:   3  11:00:22  -5.79  -3.75  -266.403648    2             
iter:   4  11:01:27  -5.66  -3.81  -266.403414    2             
iter:   5  11:02:32  -5.86  -4.03  -266.403212    2             
iter:   6  11:03:37  -6.53  -4.27  -266.403200    2             
iter:   7  11:04:42  -6.33  -4.36  -266.403179    2             
iter:   8  11:05:47  -7.41  -4.56  -266.403170    2             

Converged after 8 iterations.

Dipole moment: (31.055269, 23.537002, -1.100905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.293648
Potential:     +455.467349
External:        +0.000000
XC:            -125.201394
Entropy (-ST):   -0.539712
Local:          +10.894379
--------------------------
Free energy:   -266.673026
Extrapolated:  -266.403170

Fermi level: -3.22886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50893    0.23568
  0   295     -3.39379    0.20970
  0   296     -3.35654    0.19548
  0   297     -3.24664    0.13609

  1   294     -3.64033    0.24598
  1   295     -3.50792    0.23554
  1   296     -3.46015    0.22748
  1   297     -3.34083    0.18848



Forces in eV/Ang:
  0 Cu    0.01433    0.00267    0.04471
  1 Cu   -0.00449   -0.01227    0.04063
  2 Cu   -0.00993    0.00505    0.03984
  3 Cu    0.00178   -0.00480    0.04475
  4 Cu    0.04378   -0.01056   -0.05817
  5 Cu    0.00317    0.02263   -0.03930
  6 Cu   -0.02386    0.05706    0.00933
  7 Cu   -0.03229    0.00942   -0.00321
  8 Cu   -0.00601   -0.00273   -0.00820
  9 Cu   -0.00056    0.00187    0.00065
 10 Cu    0.00306   -0.00311   -0.01152
 11 Cu    0.00018    0.00365    0.00024
 12 Cu    0.00431   -0.00275    0.00092
 13 Cu   -0.00418   -0.00260    0.00133
 14 Cu   -0.00543   -0.01178    0.00429
 15 Cu    0.00190   -0.04616   -0.04216
 16 Cu    0.00626    0.01139    0.02996
 17 Cu   -0.00374    0.00465    0.03327
 18 Cu   -0.00232    0.00437    0.05525
 19 Cu    0.00562    0.01070    0.04056
 20 Cu   -0.00361   -0.00104   -0.03397
 21 Cu   -0.01508   -0.00402    0.01614
 22 Cu   -0.00867    0.01503   -0.04679
 23 Cu   -0.00184    0.00027    0.00281
 24 Cu   -0.00201    0.00017   -0.00120
 25 Cu   -0.00243    0.00088    0.00070
 26 Cu   -0.00390   -0.00149   -0.00006
 27 Cu   -0.00039   -0.00557    0.00242
 28 Cu   -0.00421    0.00244    0.00066
 29 Cu   -0.00170   -0.00412   -0.00096
 30 Cu   -0.00295   -0.00706    0.05701
 31 Cu    0.00386   -0.00635    0.04451
 32 Cu    0.02152    0.02219   -0.03010
 33 Cu   -0.03065   -0.01150   -0.07793
 34 Cu   -0.00242    0.00280    0.00326
 35 Cu    0.00100    0.00323    0.00352
 36 Cu    0.01966   -0.01863    0.01594
 37 Cu    0.00059   -0.00247    0.00261
 38 Cu   -0.00233    0.00554    0.05486
 39 Cu   -0.00024   -0.00414    0.04808
 40 Cu   -0.00983    0.00195   -0.04954
 41 Cu    0.01114   -0.02976   -0.00471
 42 Cu    0.01937    0.06106   -0.05826
 43 Cu   -0.00187   -0.00117    0.00540
 44 Cu   -0.00310    0.00090    0.00186
 45 Cu   -0.00011   -0.00944   -0.00189
 46 Cu   -0.00190   -0.00717    0.00615
 47 Cu   -0.00696   -0.00768   -0.00200
 48 H     0.00272    0.00128   -0.00441
 49 H    -0.00378    0.00010   -0.00826
 50 H    -0.00931    0.00709   -0.01581
 51 H     0.00029    0.00384   -0.03208
 52 H     0.08029   -0.07527    0.01750
 53 H     0.00349   -0.00280   -0.00490
 54 H    -0.01034    0.00718    0.00855
 55 H    -0.00753    0.00113   -0.02637
 56 H     0.00152    0.00086   -0.04052
 57 H    -0.00024   -0.00187    0.00397
 58 H    -0.00046   -0.00307   -0.00121
 59 H    -0.00120   -0.00391   -0.00235
 60 H    -0.00401   -0.00169    0.00132
 61 H    -0.00066    0.00160   -0.00428
 62 H     0.00070   -0.00050   -0.00771
 63 H     0.00167    0.00141   -0.01550
 64 H    -0.00125   -0.00247   -0.00300
 65 O     0.01337   -0.00186    0.00866
 66 O     0.00087    0.00999   -0.02837
 67 O    -0.00093   -0.00004   -0.00067
 68 O    -0.00080    0.00977   -0.01909
 69 O    -0.00186    0.00094   -0.00196
 70 O     0.00050   -0.00046   -0.00862
 71 O     0.00467    0.00768   -0.01500
 72 O    -0.00375   -0.00989    0.00150

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.167162    1.505235   14.198739    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448842    3.721588   14.167605    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721659    1.503538   14.206937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997453    3.721415   14.216713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289515    4.476026   16.276824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026286    2.231260   16.292073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718030    4.475466   16.385018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433913    2.258264   16.330787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729052    5.933012   14.219809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018130    8.169357   14.189204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299345    5.943833   14.193497    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582978    8.175378   14.183920    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582813    6.705465   16.273702    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297621    8.917176   16.284503    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008791    6.704123   16.287814    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297128    1.494478   14.186036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588925    3.721405   14.191171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.139004    4.484421   16.290196    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.559774    2.235919   16.271580    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160912    5.944131   14.193507    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447437    8.171470   14.181212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723310    8.934855   16.268593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436352    6.730068   16.278697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157906    8.935251   16.261944    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285416    1.213048   20.031070    ( 0.0000,  0.0000,  0.0000)
  49 H      6.945414    2.053299   19.182152    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881348    2.050498   21.085469    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926216    4.249698   20.032835    ( 0.0000,  0.0000,  0.0000)
  52 H      2.353061    3.747098   17.230223    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619677    3.563834   20.086322    ( 0.0000,  0.0000,  0.0000)
  54 H      1.038041    4.633376   19.024082    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529195    1.261251   20.931103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255639    3.431108   20.340344    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434960    5.902054   20.775831    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730940    6.649047   20.963989    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802769    8.702176   20.047207    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018279    8.877615   19.054361    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600167    7.818777   20.443468    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981384    8.444020   18.964962    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689478    5.595893   20.461345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608292    7.195794   20.558902    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468910    2.096816   20.017267    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894607    4.209445   19.789521    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096828    8.675058   19.919054    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904810    2.128655   21.252961    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038077    6.775229   21.066736    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823091    8.716532   20.007565    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103129    4.453609   19.992491    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156830    6.410253   20.834511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:34  -4.11   +inf  -266.407320    3             
iter:   2  11:08:39  -5.32  -3.51  -266.406291    2             
iter:   3  11:09:44  -5.98  -3.62  -266.405753    2             
iter:   4  11:10:49  -5.60  -3.74  -266.405550    2             
iter:   5  11:11:54  -5.81  -3.97  -266.405270    2             
iter:   6  11:12:58  -6.42  -4.21  -266.405272    2             
iter:   7  11:14:03  -6.20  -4.25  -266.405230    2             
iter:   8  11:15:08  -7.62  -4.61  -266.405219    2             

Converged after 8 iterations.

Dipole moment: (31.144485, 23.403895, -1.099302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.255652
Potential:     +455.435557
External:        +0.000000
XC:            -125.209307
Entropy (-ST):   -0.539645
Local:          +10.894005
--------------------------
Free energy:   -266.675041
Extrapolated:  -266.405219

Fermi level: -3.22809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50801    0.23566
  0   295     -3.39290    0.20966
  0   296     -3.35636    0.19573
  0   297     -3.24595    0.13613

  1   294     -3.64021    0.24601
  1   295     -3.50712    0.23554
  1   296     -3.45935    0.22748
  1   297     -3.33974    0.18834



Forces in eV/Ang:
  0 Cu    0.01375    0.00232    0.04386
  1 Cu   -0.00518   -0.01180    0.04025
  2 Cu   -0.00917    0.00478    0.03882
  3 Cu    0.00195   -0.00444    0.04400
  4 Cu    0.04340   -0.00952   -0.05970
  5 Cu    0.00269    0.02294   -0.04320
  6 Cu   -0.02413    0.05719    0.00915
  7 Cu   -0.03257    0.01028   -0.00503
  8 Cu   -0.00763   -0.00465   -0.01239
  9 Cu   -0.00004    0.00169   -0.00182
 10 Cu    0.00602   -0.00516   -0.01513
 11 Cu    0.00040    0.00062   -0.00018
 12 Cu    0.00479   -0.00481   -0.00087
 13 Cu    0.00036   -0.00472   -0.00142
 14 Cu   -0.00250   -0.01783    0.00227
 15 Cu    0.00332   -0.03874   -0.04070
 16 Cu    0.00602    0.01212    0.02779
 17 Cu   -0.00345    0.00395    0.03116
 18 Cu   -0.00267    0.00478    0.05335
 19 Cu    0.00516    0.00991    0.03847
 20 Cu   -0.00469    0.00036   -0.03644
 21 Cu   -0.01732   -0.00321    0.01527
 22 Cu   -0.00758    0.01565   -0.04613
 23 Cu   -0.00348   -0.00048    0.00296
 24 Cu   -0.00195    0.00066   -0.00172
 25 Cu   -0.00195   -0.00071    0.00041
 26 Cu   -0.00379   -0.00121   -0.00060
 27 Cu    0.00160   -0.00865   -0.00068
 28 Cu   -0.00396    0.00050   -0.00128
 29 Cu   -0.00224   -0.00706   -0.00354
 30 Cu   -0.00308   -0.00748    0.05576
 31 Cu    0.00441   -0.00593    0.04408
 32 Cu    0.02035    0.02289   -0.03169
 33 Cu   -0.03134   -0.01034   -0.07914
 34 Cu   -0.00198    0.00235    0.00249
 35 Cu    0.00141    0.00063    0.00327
 36 Cu    0.02105   -0.02669    0.01213
 37 Cu   -0.00112   -0.00410    0.00092
 38 Cu   -0.00172    0.00598    0.05317
 39 Cu   -0.00003   -0.00473    0.04632
 40 Cu   -0.00904    0.00266   -0.04805
 41 Cu    0.00920   -0.02867   -0.00396
 42 Cu    0.01872    0.06256   -0.05879
 43 Cu    0.00003   -0.00286    0.00648
 44 Cu   -0.00261   -0.00212    0.00032
 45 Cu    0.00361   -0.01631   -0.00526
 46 Cu   -0.00110   -0.00797    0.00162
 47 Cu   -0.00852   -0.01542   -0.00406
 48 H     0.00834   -0.00479   -0.00504
 49 H     0.01371    0.00225    0.01442
 50 H    -0.00086    0.00582   -0.01708
 51 H    -0.00382    0.00376   -0.02885
 52 H     0.06667   -0.02764    0.02505
 53 H     0.00730    0.00568   -0.00470
 54 H    -0.01445    0.01398   -0.01446
 55 H    -0.00163    0.01180   -0.02165
 56 H    -0.00042    0.00198   -0.03758
 57 H     0.00055   -0.00032    0.00530
 58 H    -0.00163   -0.00115    0.00015
 59 H    -0.00032   -0.00449   -0.00264
 60 H    -0.00183   -0.00150   -0.01097
 61 H    -0.00163    0.00062   -0.00411
 62 H     0.00076    0.00159    0.00038
 63 H    -0.00034   -0.00309   -0.01558
 64 H     0.00265   -0.00685   -0.00044
 65 O    -0.01176    0.00324   -0.01843
 66 O     0.00444    0.00794   -0.02116
 67 O     0.00107   -0.00269   -0.01003
 68 O    -0.01589   -0.00385   -0.01483
 69 O    -0.00213   -0.00024   -0.00241
 70 O    -0.00292    0.00063    0.00647
 71 O     0.00361   -0.00885    0.01261
 72 O    -0.00443    0.00025    0.00053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.165259    1.505768   14.197116    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448029    3.722823   14.167468    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721548    1.504063   14.205042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996736    3.722778   14.216802    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288936    4.477250   16.277029    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024885    2.232427   16.291895    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715628    4.474057   16.386110    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433121    2.250360   16.323182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727928    5.934013   14.220693    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017192    8.170308   14.189015    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298269    5.945117   14.193738    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581692    8.176127   14.183822    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581844    6.705860   16.274216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295866    8.918538   16.284513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007090    6.704916   16.287975    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296098    1.495818   14.186182    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588387    3.722791   14.191808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141605    4.482343   16.293440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558229    2.237239   16.271776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160156    5.944862   14.194855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446380    8.172674   14.181248    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722385    8.934743   16.267842    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434944    6.730633   16.279543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155400    8.935194   16.261111    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285458    1.212580   20.029862    ( 0.0000,  0.0000,  0.0000)
  49 H      6.942011    2.052737   19.185261    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881037    2.050621   21.086226    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926729    4.249765   20.030060    ( 0.0000,  0.0000,  0.0000)
  52 H      2.357879    3.721854   17.226963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620375    3.563528   20.084967    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040567    4.632572   19.022891    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528705    1.261634   20.929287    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256672    3.431214   20.335445    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434924    5.901796   20.774923    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731244    6.648628   20.963524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802764    8.702092   20.046694    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018141    8.880750   19.054228    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600315    7.818997   20.442081    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981950    8.443448   18.963418    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689801    5.596113   20.459485    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608598    7.195531   20.557844    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469371    2.097112   20.016686    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895268    4.210401   19.786633    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096615    8.674909   19.917230    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903694    2.129042   21.250879    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038273    6.774929   21.066282    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823000    8.716328   20.007317    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103404    4.453260   19.992357    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156274    6.410149   20.834790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:45  -3.90   +inf  -266.412392    3             
iter:   2  11:19:49  -5.08  -3.40  -266.408584    2             
iter:   3  11:20:54  -5.58  -3.54  -266.407362    2             
iter:   4  11:21:59  -5.33  -3.68  -266.406740    2             
iter:   5  11:23:04  -5.58  -3.92  -266.406500    2             
iter:   6  11:24:09  -6.35  -4.15  -266.406448    2             
iter:   7  11:25:14  -5.92  -4.23  -266.406397    2             
iter:   8  11:26:19  -7.24  -4.48  -266.406390    2             
iter:   9  11:27:24  -6.88  -4.57  -266.406346    2             
iter:  10  11:28:29  -7.29  -4.68  -266.406345    2             
iter:  11  11:29:34  -7.68  -4.76  -266.406346    2             

Converged after 11 iterations.

Dipole moment: (31.238906, 23.314353, -1.099017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.293975
Potential:     +455.474889
External:        +0.000000
XC:            -125.212167
Entropy (-ST):   -0.539565
Local:          +10.894688
--------------------------
Free energy:   -266.676129
Extrapolated:  -266.406346

Fermi level: -3.22765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50745    0.23564
  0   295     -3.39246    0.20966
  0   296     -3.35631    0.19589
  0   297     -3.24561    0.13620

  1   294     -3.64050    0.24604
  1   295     -3.50679    0.23555
  1   296     -3.45885    0.22747
  1   297     -3.33904    0.18822



Forces in eV/Ang:
  0 Cu    0.01393    0.00359    0.04384
  1 Cu   -0.00492   -0.01306    0.04045
  2 Cu   -0.00956    0.00605    0.03881
  3 Cu    0.00176   -0.00560    0.04379
  4 Cu    0.04368   -0.00835   -0.06139
  5 Cu    0.00159    0.02292   -0.04824
  6 Cu   -0.02391    0.05736    0.00916
  7 Cu   -0.03091    0.01020   -0.00894
  8 Cu   -0.00732   -0.00692   -0.01366
  9 Cu   -0.00000   -0.00115   -0.00108
 10 Cu    0.00600   -0.00737   -0.01669
 11 Cu    0.00089    0.00077    0.00001
 12 Cu    0.00648   -0.00241    0.00237
 13 Cu   -0.00067   -0.00416    0.00104
 14 Cu    0.00867   -0.02674    0.00051
 15 Cu    0.00374   -0.02098   -0.02705
 16 Cu    0.00615    0.01109    0.02853
 17 Cu   -0.00371    0.00497    0.03210
 18 Cu   -0.00252    0.00369    0.05354
 19 Cu    0.00564    0.01086    0.03931
 20 Cu   -0.00544    0.00171   -0.03687
 21 Cu   -0.01781   -0.00165    0.01737
 22 Cu   -0.00794    0.01696   -0.04205
 23 Cu   -0.00220   -0.00143    0.00374
 24 Cu   -0.00030   -0.00265   -0.00216
 25 Cu   -0.00107   -0.00159    0.00130
 26 Cu   -0.00432   -0.00412   -0.00030
 27 Cu    0.00110   -0.01406    0.00132
 28 Cu   -0.00171   -0.00698   -0.00031
 29 Cu    0.00121   -0.01258   -0.00148
 30 Cu   -0.00282   -0.00633    0.05543
 31 Cu    0.00438   -0.00728    0.04436
 32 Cu    0.01764    0.02259   -0.03488
 33 Cu   -0.03319   -0.00912   -0.08027
 34 Cu   -0.00051    0.00104    0.00009
 35 Cu    0.00214    0.00111    0.00427
 36 Cu    0.01317   -0.03577    0.00739
 37 Cu    0.00353   -0.00449    0.00101
 38 Cu   -0.00195    0.00492    0.05357
 39 Cu   -0.00023   -0.00377    0.04660
 40 Cu   -0.01064    0.00343   -0.04523
 41 Cu    0.00898   -0.02749   -0.00210
 42 Cu    0.01754    0.06411   -0.05677
 43 Cu   -0.00148   -0.00466    0.00869
 44 Cu   -0.00313   -0.00394    0.00152
 45 Cu    0.00532   -0.02443   -0.00395
 46 Cu   -0.00162   -0.00398   -0.00236
 47 Cu   -0.00982   -0.02419   -0.00286
 48 H     0.00106    0.00753   -0.00632
 49 H    -0.00624    0.00102   -0.02484
 50 H    -0.01617    0.00615   -0.01486
 51 H     0.00093    0.00252   -0.02666
 52 H     0.05030    0.01835    0.03063
 53 H     0.00015   -0.00550   -0.00152
 54 H    -0.01572    0.01045    0.01948
 55 H    -0.00598   -0.00184   -0.02444
 56 H    -0.00066   -0.00254   -0.02810
 57 H     0.00131    0.00074    0.00651
 58 H    -0.00396    0.00065    0.00066
 59 H    -0.00253   -0.00439   -0.00240
 60 H    -0.00567   -0.00753    0.00618
 61 H    -0.00206   -0.00011   -0.00505
 62 H    -0.00170   -0.00123   -0.01019
 63 H     0.00234    0.00039   -0.01137
 64 H    -0.00116    0.00047   -0.00168
 65 O     0.01408   -0.01093    0.02647
 66 O    -0.00108    0.00899   -0.02250
 67 O     0.00265   -0.00073    0.00204
 68 O     0.00968    0.01013   -0.00588
 69 O    -0.00205    0.00079   -0.00507
 70 O     0.00310    0.00984   -0.01628
 71 O     0.01406    0.00742   -0.03023
 72 O     0.00110   -0.01130   -0.00421

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.163007    1.505999   14.194866    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447207    3.724021   14.167281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721704    1.504266   14.202384    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996049    3.724189   14.216894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288636    4.478381   16.277342    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023441    2.233422   16.291758    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713587    4.471439   16.387237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432487    2.241442   16.314294    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726692    5.934961   14.221754    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016229    8.171151   14.188728    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297133    5.946344   14.194040    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580200    8.176702   14.183710    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580912    6.705631   16.274795    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294016    8.919604   16.284510    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005423    6.705159   16.288072    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295036    1.497219   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587937    3.724242   14.192641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144820    4.478647   16.297049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556824    2.238374   16.272019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159325    5.945393   14.196606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445172    8.173715   14.181352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721686    8.933542   16.266907    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433447    6.731029   16.280290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152427    8.934057   16.260142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285547    1.212442   20.028356    ( 0.0000,  0.0000,  0.0000)
  49 H      6.938279    2.052212   19.187299    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880002    2.051014   21.086345    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927290    4.249939   20.026086    ( 0.0000,  0.0000,  0.0000)
  52 H      2.364909    3.697231   17.225027    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621083    3.562971   20.083531    ( 0.0000,  0.0000,  0.0000)
  54 H      1.042434    4.632216   19.022556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527945    1.261935   20.926377    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257687    3.431204   20.329263    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434947    5.901569   20.774291    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731376    6.648236   20.963083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802646    8.701812   20.046067    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017751    8.883594   19.054374    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600374    7.819214   20.440454    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982446    8.442813   18.961400    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690233    5.596354   20.457106    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608856    7.195288   20.556698    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470464    2.096920   20.017285    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895889    4.211765   19.782733    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096518    8.674726   19.915477    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903004    2.129882   21.248535    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038382    6.774662   21.065595    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823046    8.716565   20.006339    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104311    4.453238   19.990870    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155763    6.409542   20.834884    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:17  -3.88   +inf  -266.411241    3             
iter:   2  11:32:22  -5.25  -3.48  -266.408164    3             
iter:   3  11:33:27  -5.25  -3.64  -266.407192    3             
iter:   4  11:34:32  -5.62  -3.70  -266.406904    2             
iter:   5  11:35:37  -5.57  -3.87  -266.406669    2             
iter:   6  11:36:42  -6.28  -4.15  -266.406586    2             
iter:   7  11:37:47  -6.06  -4.25  -266.406507    2             
iter:   8  11:38:52  -7.05  -4.43  -266.406503    2             
iter:   9  11:39:57  -6.50  -4.57  -266.406475    2             
iter:  10  11:41:02  -7.66  -4.80  -266.406475    2             

Converged after 10 iterations.

Dipole moment: (31.342325, 23.322596, -1.098850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.241724
Potential:     +455.432424
External:        +0.000000
XC:            -125.222643
Entropy (-ST):   -0.539476
Local:          +10.895206
--------------------------
Free energy:   -266.676213
Extrapolated:  -266.406475

Fermi level: -3.22720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50687    0.23562
  0   295     -3.39198    0.20965
  0   296     -3.35626    0.19606
  0   297     -3.24534    0.13630

  1   294     -3.64072    0.24606
  1   295     -3.50663    0.23559
  1   296     -3.45829    0.22744
  1   297     -3.33833    0.18809



Forces in eV/Ang:
  0 Cu    0.01389    0.00404    0.04401
  1 Cu   -0.00487   -0.01335    0.04108
  2 Cu   -0.00967    0.00651    0.03896
  3 Cu    0.00164   -0.00605    0.04374
  4 Cu    0.04373   -0.00541   -0.06317
  5 Cu    0.00036    0.02180   -0.05422
  6 Cu   -0.02336    0.05882    0.01020
  7 Cu   -0.02891    0.00968   -0.01357
  8 Cu   -0.00648   -0.00817   -0.01206
  9 Cu    0.00035   -0.00307   -0.00238
 10 Cu    0.00637   -0.00847   -0.01433
 11 Cu    0.00207   -0.00037    0.00042
 12 Cu    0.00863   -0.00381    0.00256
 13 Cu    0.00322   -0.00896   -0.00192
 14 Cu    0.01265   -0.02210    0.00064
 15 Cu    0.00365   -0.00519   -0.01605
 16 Cu    0.00614    0.01109    0.02918
 17 Cu   -0.00394    0.00506    0.03312
 18 Cu   -0.00241    0.00344    0.05376
 19 Cu    0.00601    0.01084    0.04023
 20 Cu   -0.00616    0.00179   -0.03782
 21 Cu   -0.01890    0.00007    0.01947
 22 Cu   -0.00755    0.01837   -0.03703
 23 Cu   -0.00132   -0.00412    0.00303
 24 Cu    0.00199   -0.00631   -0.00256
 25 Cu    0.00014   -0.00413    0.00109
 26 Cu   -0.00485   -0.00769   -0.00081
 27 Cu    0.00227   -0.02143    0.00190
 28 Cu   -0.00045   -0.01232   -0.00092
 29 Cu    0.00295   -0.01844   -0.00023
 30 Cu   -0.00262   -0.00607    0.05524
 31 Cu    0.00450   -0.00776    0.04493
 32 Cu    0.01467    0.02170   -0.03838
 33 Cu   -0.03495   -0.00616   -0.08124
 34 Cu    0.00104   -0.00014   -0.00056
 35 Cu    0.00243    0.00029    0.00444
 36 Cu    0.01284   -0.03327    0.00688
 37 Cu    0.00370   -0.00844   -0.00068
 38 Cu   -0.00205    0.00471    0.05408
 39 Cu   -0.00033   -0.00359    0.04716
 40 Cu   -0.01167    0.00237   -0.04128
 41 Cu    0.00786   -0.02758    0.00008
 42 Cu    0.01609    0.06633   -0.05424
 43 Cu   -0.00209   -0.00796    0.00871
 44 Cu   -0.00319   -0.00716   -0.00023
 45 Cu    0.00719   -0.02717   -0.00464
 46 Cu   -0.00081   -0.01375   -0.00046
 47 Cu   -0.00868   -0.02725   -0.00278
 48 H     0.01084   -0.00700   -0.00436
 49 H     0.02979    0.00501    0.02539
 50 H     0.01186    0.00292   -0.01697
 51 H    -0.00025    0.00267   -0.02311
 52 H     0.03106    0.06187    0.03081
 53 H     0.00957    0.01117   -0.00330
 54 H    -0.02211    0.02226   -0.03455
 55 H     0.00347    0.01772   -0.01403
 56 H    -0.00332    0.00154   -0.02201
 57 H     0.00303   -0.00059    0.00604
 58 H    -0.00389    0.00088    0.00088
 59 H     0.00367   -0.00377   -0.00313
 60 H     0.00043   -0.00439   -0.02580
 61 H    -0.00194   -0.00135   -0.00514
 62 H    -0.00096    0.00105    0.00148
 63 H    -0.00067   -0.00612   -0.01106
 64 H     0.00460   -0.00575    0.00204
 65 O    -0.03497    0.00374   -0.03473
 66 O     0.00157    0.00318   -0.00730
 67 O     0.00341   -0.00614   -0.01403
 68 O    -0.03078   -0.01134   -0.00036
 69 O    -0.00378    0.00395   -0.00293
 70 O    -0.00880    0.00157    0.02170
 71 O     0.00636   -0.02139    0.03519
 72 O    -0.00132    0.00452   -0.00460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162954    1.505923   14.194762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447212    3.723991   14.167262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721763    1.504186   14.202254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996073    3.724182   14.216894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288721    4.478341   16.277364    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023465    2.233341   16.291750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713703    4.471242   16.387238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432519    2.241390   16.314149    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726684    5.934920   14.221781    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016249    8.171092   14.188705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297137    5.946304   14.194050    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580159    8.176630   14.183703    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580937    6.705438   16.274814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294015    8.919492   16.284502    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005455    6.704990   16.288069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295044    1.497215   14.186330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587961    3.724239   14.192679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144937    4.478350   16.297104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556860    2.238295   16.272013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159310    5.945321   14.196682    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445146    8.173649   14.181350    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721753    8.933293   16.266864    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433444    6.730899   16.280287    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152355    8.933812   16.260117    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285646    1.212385   20.028326    ( 0.0000,  0.0000,  0.0000)
  49 H      6.938579    2.052261   19.187496    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880097    2.051052   21.086147    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927285    4.249975   20.025833    ( 0.0000,  0.0000,  0.0000)
  52 H      2.365402    3.697639   17.225328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621174    3.563071   20.083503    ( 0.0000,  0.0000,  0.0000)
  54 H      1.042190    4.632436   19.022264    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527968    1.262099   20.926210    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257652    3.431224   20.329016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434973    5.901564   20.774359    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731337    6.648239   20.963090    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802677    8.701774   20.046041    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017750    8.883522   19.054142    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600355    7.819205   20.440412    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982435    8.442827   18.961419    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690226    5.596299   20.456989    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608894    7.195233   20.556722    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470164    2.096955   20.016978    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895899    4.211802   19.782616    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096548    8.674674   19.915362    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902726    2.129797   21.248478    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038343    6.774697   21.065572    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822969    8.716574   20.006525    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104366    4.453057   19.991173    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155747    6.409573   20.834843    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:50  -5.53   +inf  -266.407255    2             
iter:   2  11:43:55  -6.07  -4.03  -266.406924    2             
iter:   3  11:45:00  -6.82  -4.11  -266.406728    2             
iter:   4  11:46:05  -6.74  -4.59  -266.406674    2             
iter:   5  11:47:10  -6.90  -4.62  -266.406661    2             
iter:   6  11:48:15  -7.41  -4.97  -266.406661    2             

Converged after 6 iterations.

Dipole moment: (31.342174, 23.347424, -1.098317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.195270
Potential:     +455.389653
External:        +0.000000
XC:            -125.225431
Entropy (-ST):   -0.539485
Local:          +10.894130
--------------------------
Free energy:   -266.676404
Extrapolated:  -266.406661

Fermi level: -3.22709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50675    0.23562
  0   295     -3.39186    0.20965
  0   296     -3.35616    0.19606
  0   297     -3.24524    0.13631

  1   294     -3.64057    0.24606
  1   295     -3.50656    0.23560
  1   296     -3.45817    0.22744
  1   297     -3.33820    0.18808



Forces in eV/Ang:
  0 Cu    0.01379    0.00424    0.04334
  1 Cu   -0.00494   -0.01368    0.04028
  2 Cu   -0.00945    0.00672    0.03844
  3 Cu    0.00178   -0.00639    0.04297
  4 Cu    0.04403   -0.00582   -0.06419
  5 Cu    0.00041    0.02160   -0.05514
  6 Cu   -0.02356    0.05835    0.00999
  7 Cu   -0.02912    0.01000   -0.01391
  8 Cu   -0.00592   -0.00853   -0.01112
  9 Cu    0.00005   -0.00353   -0.00276
 10 Cu    0.00563   -0.00933   -0.01398
 11 Cu    0.00216   -0.00119   -0.00167
 12 Cu    0.01069   -0.00418    0.00233
 13 Cu    0.00319   -0.01132   -0.00441
 14 Cu    0.01303   -0.02398   -0.00262
 15 Cu    0.00297   -0.00092   -0.00949
 16 Cu    0.00604    0.01057    0.02853
 17 Cu   -0.00375    0.00543    0.03263
 18 Cu   -0.00239    0.00314    0.05327
 19 Cu    0.00571    0.01120    0.03962
 20 Cu   -0.00620    0.00228   -0.03844
 21 Cu   -0.01912   -0.00008    0.01879
 22 Cu   -0.00747    0.01834   -0.03778
 23 Cu   -0.00300   -0.00393    0.00285
 24 Cu    0.00129   -0.00430   -0.00314
 25 Cu   -0.00052   -0.00321   -0.00134
 26 Cu   -0.00510   -0.00593   -0.00184
 27 Cu    0.00491   -0.02153    0.00392
 28 Cu   -0.00161   -0.01020   -0.00299
 29 Cu   -0.00026   -0.01679    0.00035
 30 Cu   -0.00274   -0.00566    0.05467
 31 Cu    0.00443   -0.00804    0.04417
 32 Cu    0.01468    0.02190   -0.03876
 33 Cu   -0.03512   -0.00654   -0.08227
 34 Cu    0.00023   -0.00026   -0.00052
 35 Cu    0.00198   -0.00079    0.00297
 36 Cu    0.00866   -0.03327    0.00291
 37 Cu    0.00404   -0.00907   -0.00474
 38 Cu   -0.00195    0.00443    0.05362
 39 Cu   -0.00023   -0.00326    0.04684
 40 Cu   -0.01143    0.00279   -0.04233
 41 Cu    0.00748   -0.02711   -0.00098
 42 Cu    0.01610    0.06643   -0.05469
 43 Cu   -0.00063   -0.00776    0.00817
 44 Cu   -0.00320   -0.00515   -0.00044
 45 Cu    0.00695   -0.02718   -0.00633
 46 Cu   -0.00124   -0.01325    0.00006
 47 Cu   -0.00874   -0.02625   -0.00517
 48 H     0.00530    0.00013   -0.00380
 49 H     0.01488    0.00421   -0.00444
 50 H    -0.00283    0.00405   -0.01617
 51 H    -0.00172    0.00203   -0.02139
 52 H     0.02992    0.06349    0.03112
 53 H     0.00497    0.00329   -0.00100
 54 H    -0.02258    0.01757   -0.00476
 55 H    -0.00072    0.00756   -0.01631
 56 H    -0.00318   -0.00089   -0.01775
 57 H     0.00224    0.00126    0.00713
 58 H    -0.00410    0.00103    0.00056
 59 H     0.00026   -0.00327   -0.00239
 60 H    -0.00330   -0.01017   -0.00866
 61 H    -0.00166   -0.00159   -0.00483
 62 H    -0.00196   -0.00043   -0.00348
 63 H     0.00080   -0.00297   -0.00903
 64 H     0.00223   -0.00233    0.00139
 65 O    -0.01818   -0.00412   -0.00524
 66 O     0.00229    0.00096   -0.01806
 67 O     0.00254   -0.00505   -0.00636
 68 O    -0.01036    0.00050   -0.00334
 69 O    -0.00234    0.00157   -0.00436
 70 O    -0.00377    0.00676    0.00466
 71 O     0.01206   -0.00844    0.00545
 72 O     0.00079   -0.00085   -0.00833

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162845    1.505754   14.194544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447220    3.723920   14.167217    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721885    1.504003   14.201976    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996128    3.724158   14.216873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288931    4.478251   16.277411    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023517    2.233138   16.291703    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713961    4.470791   16.387205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432580    2.241324   16.313908    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726647    5.934834   14.221838    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016285    8.170987   14.188648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297139    5.946227   14.194045    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580069    8.176493   14.183677    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581021    6.705018   16.274878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293999    8.919272   16.284463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005489    6.704641   16.288069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295053    1.497205   14.186327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588010    3.724222   14.192745    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145146    4.477703   16.297178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556942    2.238117   16.271954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159294    5.945165   14.196841    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445089    8.173528   14.181343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721896    8.932752   16.266751    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433433    6.730620   16.280285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152197    8.933289   16.260037    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285800    1.212338   20.028266    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939064    2.052360   19.187593    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880141    2.051147   21.085726    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927258    4.250046   20.025304    ( 0.0000,  0.0000,  0.0000)
  52 H      2.366453    3.698555   17.225986    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621319    3.563201   20.083467    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041656    4.632864   19.021960    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527970    1.262343   20.925823    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257579    3.431238   20.328528    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435022    5.901573   20.774519    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731251    6.648248   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802708    8.701699   20.045992    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017706    8.883302   19.053827    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600319    7.819182   20.440326    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982400    8.442842   18.961405    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690229    5.596216   20.456759    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608950    7.195152   20.556765    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469696    2.096944   20.016637    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895930    4.211858   19.782244    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096604    8.674571   19.915196    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902350    2.129742   21.248324    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038274    6.774747   21.065505    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822856    8.716651   20.006741    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104550    4.452808   19.991501    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155735    6.409579   20.834712    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:53  -5.45   +inf  -266.407704    2             
iter:   2  11:52:58  -5.81  -3.86  -266.407304    2             
iter:   3  11:54:03  -6.63  -3.96  -266.407005    2             
iter:   4  11:55:08  -6.43  -4.43  -266.406942    2             
iter:   5  11:56:13  -7.07  -4.56  -266.406933    2             
iter:   6  11:57:18  -7.51  -4.83  -266.406929    2             

Converged after 6 iterations.

Dipole moment: (31.341461, 23.401379, -1.099133) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.151610
Potential:     +455.348961
External:        +0.000000
XC:            -125.228700
Entropy (-ST):   -0.539488
Local:          +10.894165
--------------------------
Free energy:   -266.676673
Extrapolated:  -266.406929

Fermi level: -3.22726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50692    0.23562
  0   295     -3.39201    0.20964
  0   296     -3.35629    0.19605
  0   297     -3.24543    0.13633

  1   294     -3.64074    0.24606
  1   295     -3.50683    0.23561
  1   296     -3.45834    0.22744
  1   297     -3.33839    0.18809



Forces in eV/Ang:
  0 Cu    0.01375    0.00412    0.04429
  1 Cu   -0.00492   -0.01356    0.04131
  2 Cu   -0.00938    0.00656    0.03940
  3 Cu    0.00184   -0.00629    0.04384
  4 Cu    0.04421   -0.00542   -0.06367
  5 Cu    0.00045    0.02112   -0.05464
  6 Cu   -0.02357    0.05848    0.01062
  7 Cu   -0.02888    0.00986   -0.01363
  8 Cu   -0.00456   -0.00798   -0.00745
  9 Cu    0.00003   -0.00429   -0.00145
 10 Cu    0.00453   -0.00895   -0.01027
 11 Cu    0.00165   -0.00202   -0.00128
 12 Cu    0.01084   -0.00554    0.00287
 13 Cu    0.00199   -0.01286   -0.00362
 14 Cu    0.01187   -0.02208   -0.00238
 15 Cu    0.00269   -0.00209   -0.00661
 16 Cu    0.00598    0.01055    0.02975
 17 Cu   -0.00362    0.00536    0.03389
 18 Cu   -0.00241    0.00332    0.05451
 19 Cu    0.00555    0.01116    0.04081
 20 Cu   -0.00624    0.00203   -0.03809
 21 Cu   -0.01943   -0.00011    0.01925
 22 Cu   -0.00723    0.01832   -0.03710
 23 Cu   -0.00329   -0.00339    0.00225
 24 Cu    0.00039   -0.00364   -0.00190
 25 Cu   -0.00065   -0.00313   -0.00144
 26 Cu   -0.00414   -0.00528   -0.00079
 27 Cu    0.00518   -0.01955    0.00460
 28 Cu   -0.00161   -0.00951   -0.00169
 29 Cu   -0.00053   -0.01452    0.00107
 30 Cu   -0.00275   -0.00569    0.05563
 31 Cu    0.00436   -0.00799    0.04518
 32 Cu    0.01445    0.02164   -0.03832
 33 Cu   -0.03520   -0.00617   -0.08174
 34 Cu    0.00012   -0.00096    0.00047
 35 Cu    0.00249   -0.00169    0.00329
 36 Cu    0.00897   -0.03102    0.00411
 37 Cu    0.00540   -0.01023   -0.00355
 38 Cu   -0.00188    0.00462    0.05493
 39 Cu   -0.00020   -0.00333    0.04822
 40 Cu   -0.01115    0.00223   -0.04162
 41 Cu    0.00714   -0.02751   -0.00043
 42 Cu    0.01608    0.06680   -0.05385
 43 Cu    0.00003   -0.00720    0.00733
 44 Cu   -0.00278   -0.00491    0.00094
 45 Cu    0.00497   -0.02359   -0.00462
 46 Cu   -0.00102   -0.01235    0.00121
 47 Cu   -0.00630   -0.02237   -0.00351
 48 H    -0.00139    0.00870   -0.00495
 49 H    -0.00568    0.00205   -0.03807
 50 H    -0.02063    0.00598   -0.01431
 51 H    -0.00138    0.00162   -0.02203
 52 H     0.02884    0.05994    0.02909
 53 H    -0.00024   -0.00660    0.00086
 54 H    -0.02156    0.01184    0.02891
 55 H    -0.00670   -0.00351   -0.02078
 56 H    -0.00283   -0.00294   -0.01672
 57 H     0.00158    0.00205    0.00817
 58 H    -0.00404    0.00089    0.00026
 59 H    -0.00429   -0.00323   -0.00153
 60 H    -0.00737   -0.01433    0.01128
 61 H    -0.00175   -0.00161   -0.00512
 62 H    -0.00294   -0.00206   -0.01053
 63 H     0.00220   -0.00000   -0.00813
 64 H    -0.00141    0.00242   -0.00013
 65 O     0.00998   -0.01184    0.02596
 66 O     0.00160    0.00217   -0.01964
 67 O     0.00128   -0.00176   -0.00062
 68 O     0.01173    0.01194   -0.00357
 69 O    -0.00088    0.00061   -0.00381
 70 O     0.00450    0.00785   -0.01644
 71 O     0.01309    0.00796   -0.02704
 72 O     0.00284   -0.00784   -0.00726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162835    1.505736   14.194528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447221    3.723910   14.167214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721896    1.503982   14.201953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996133    3.724152   14.216869    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288957    4.478237   16.277417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023521    2.233109   16.291697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713988    4.470742   16.387199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432586    2.241318   16.313893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726641    5.934826   14.221843    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016286    8.170978   14.188644    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297138    5.946219   14.194042    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580060    8.176481   14.183675    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581033    6.704974   16.274888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293997    8.919250   16.284459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005490    6.704607   16.288071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295053    1.497202   14.186329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588016    3.724218   14.192752    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145166    4.477634   16.297186    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556955    2.238093   16.271946    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159295    5.945149   14.196857    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445084    8.173516   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721908    8.932698   16.266740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433432    6.730591   16.280288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152184    8.933238   16.260030    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285798    1.212358   20.028257    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939061    2.052366   19.187505    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880094    2.051162   21.085684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927254    4.250053   20.025244    ( 0.0000,  0.0000,  0.0000)
  52 H      2.366567    3.698655   17.226057    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621320    3.563187   20.083469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041598    4.632896   19.022025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527953    1.262337   20.925768    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257572    3.431233   20.328479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435025    5.901578   20.774540    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731241    6.648249   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802699    8.701691   20.045989    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017689    8.883263   19.053850    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600315    7.819179   20.440315    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982393    8.442838   18.961384    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690233    5.596216   20.456736    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608946    7.195156   20.556766    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469719    2.096919   20.016693    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895933    4.211864   19.782189    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096607    8.674568   19.915196    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902373    2.129771   21.248304    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038271    6.774749   21.065497    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822866    8.716667   20.006705    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104578    4.452827   19.991441    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155740    6.409560   20.834696    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:58  -5.68   +inf  -266.407619    2             
iter:   2  12:02:03  -5.86  -3.94  -266.407369    2             
iter:   3  12:03:08  -6.74  -3.99  -266.407045    2             
iter:   4  12:04:13  -6.65  -4.60  -266.406981    2             
iter:   5  12:05:18  -7.52  -4.82  -266.406975    2             

Converged after 5 iterations.

Dipole moment: (31.340796, 23.406207, -1.099432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.223870
Potential:     +455.413048
External:        +0.000000
XC:            -125.221279
Entropy (-ST):   -0.539474
Local:          +10.894863
--------------------------
Free energy:   -266.676711
Extrapolated:  -266.406975

Fermi level: -3.22748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50710    0.23562
  0   295     -3.39222    0.20963
  0   296     -3.35648    0.19604
  0   297     -3.24561    0.13630

  1   294     -3.64102    0.24606
  1   295     -3.50704    0.23561
  1   296     -3.45853    0.22744
  1   297     -3.33862    0.18810



Forces in eV/Ang:
  0 Cu    0.01390    0.00351    0.04443
  1 Cu   -0.00477   -0.01273    0.04127
  2 Cu   -0.00967    0.00593    0.03944
  3 Cu    0.00169   -0.00540    0.04407
  4 Cu    0.04408   -0.00423   -0.06360
  5 Cu    0.00041    0.02114   -0.05482
  6 Cu   -0.02344    0.05977    0.01087
  7 Cu   -0.02870    0.00940   -0.01365
  8 Cu   -0.00573   -0.00804   -0.00997
  9 Cu    0.00038   -0.00228   -0.00275
 10 Cu    0.00529   -0.00858   -0.01286
 11 Cu    0.00230    0.00033   -0.00072
 12 Cu    0.00951   -0.00481    0.00516
 13 Cu    0.00509   -0.00923   -0.00086
 14 Cu    0.01557   -0.02069   -0.00110
 15 Cu    0.00292    0.00059   -0.00679
 16 Cu    0.00609    0.01139    0.02978
 17 Cu   -0.00391    0.00447    0.03388
 18 Cu   -0.00229    0.00402    0.05466
 19 Cu    0.00596    0.01026    0.04099
 20 Cu   -0.00630    0.00071   -0.03754
 21 Cu   -0.01897    0.00028    0.01988
 22 Cu   -0.00762    0.01854   -0.03640
 23 Cu   -0.00239   -0.00447    0.00316
 24 Cu    0.00153   -0.00649   -0.00280
 25 Cu   -0.00074   -0.00375   -0.00038
 26 Cu   -0.00518   -0.00776   -0.00102
 27 Cu    0.00368   -0.02176    0.00537
 28 Cu    0.00028   -0.01124    0.00001
 29 Cu    0.00107   -0.01886    0.00183
 30 Cu   -0.00262   -0.00650    0.05560
 31 Cu    0.00435   -0.00717    0.04500
 32 Cu    0.01428    0.02130   -0.03831
 33 Cu   -0.03518   -0.00500   -0.08142
 34 Cu    0.00054   -0.00041   -0.00009
 35 Cu    0.00177    0.00034    0.00339
 36 Cu    0.00864   -0.03030    0.00462
 37 Cu    0.00221   -0.00948   -0.00068
 38 Cu   -0.00210    0.00525    0.05486
 39 Cu   -0.00031   -0.00418    0.04808
 40 Cu   -0.01176    0.00111   -0.04112
 41 Cu    0.00779   -0.02861    0.00010
 42 Cu    0.01606    0.06659   -0.05325
 43 Cu   -0.00079   -0.00823    0.00837
 44 Cu   -0.00310   -0.00728   -0.00030
 45 Cu    0.00655   -0.02693   -0.00544
 46 Cu   -0.00100   -0.01568    0.00075
 47 Cu   -0.00977   -0.02572   -0.00244
 48 H    -0.00140    0.00883   -0.00388
 49 H    -0.00313    0.00149   -0.03235
 50 H    -0.01782    0.00605   -0.01297
 51 H    -0.00029    0.00149   -0.02097
 52 H     0.02781    0.05887    0.02806
 53 H    -0.00092   -0.00659   -0.00001
 54 H    -0.01994    0.01198    0.02385
 55 H    -0.00559   -0.00296   -0.01927
 56 H    -0.00270   -0.00217   -0.01586
 57 H     0.00128    0.00176    0.00739
 58 H    -0.00372    0.00070    0.00009
 59 H    -0.00424   -0.00292   -0.00176
 60 H    -0.00590   -0.01288    0.00856
 61 H    -0.00189   -0.00153   -0.00481
 62 H    -0.00290   -0.00188   -0.00925
 63 H     0.00229   -0.00012   -0.00760
 64 H    -0.00100    0.00176   -0.00022
 65 O     0.01938   -0.01149    0.03755
 66 O     0.00251    0.00335   -0.01867
 67 O     0.00326   -0.00301    0.00146
 68 O     0.02042    0.01257   -0.00082
 69 O    -0.00196    0.00068   -0.00426
 70 O     0.00852    0.01115   -0.02288
 71 O     0.01474    0.01344   -0.04148
 72 O     0.00383   -0.01089   -0.00659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162814    1.505699   14.194489    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447223    3.723895   14.167206    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721919    1.503941   14.201899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996145    3.724147   14.216864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289006    4.478212   16.277436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023535    2.233060   16.291692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714051    4.470646   16.387189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432598    2.241313   16.313861    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726630    5.934806   14.221855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016292    8.170953   14.188633    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297136    5.946202   14.194038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580041    8.176449   14.183671    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581055    6.704880   16.274912    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293995    8.919202   16.284456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005494    6.704530   16.288077    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295054    1.497198   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588027    3.724213   14.192767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145207    4.477497   16.297203    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556972    2.238048   16.271937    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159294    5.945113   14.196892    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445072    8.173488   14.181346    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721935    8.932581   16.266716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433429    6.730524   16.280292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152149    8.933129   16.260017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285794    1.212398   20.028241    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939061    2.052377   19.187341    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880006    2.051195   21.085600    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927249    4.250066   20.025126    ( 0.0000,  0.0000,  0.0000)
  52 H      2.366796    3.698853   17.226197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621320    3.563159   20.083471    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041483    4.632960   19.022143    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527923    1.262328   20.925659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257557    3.431225   20.328382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435031    5.901586   20.774581    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731222    6.648251   20.963103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802680    8.701675   20.045982    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017658    8.883188   19.053890    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600306    7.819173   20.440295    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982379    8.442832   18.961343    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690243    5.596215   20.456692    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608940    7.195163   20.556768    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469787    2.096869   20.016832    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895940    4.211881   19.782080    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096618    8.674557   19.915201    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902441    2.129831   21.248270    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038262    6.774752   21.065481    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822895    8.716707   20.006616    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104639    4.452877   19.991286    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155753    6.409514   20.834665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:55  -6.08   +inf  -266.407538    2             
iter:   2  12:09:00  -5.78  -3.88  -266.407423    2             
iter:   3  12:10:05  -6.69  -3.97  -266.407057    2             
iter:   4  12:11:09  -7.71  -4.94  -266.407057    2             

Converged after 4 iterations.

Dipole moment: (31.342147, 23.418280, -1.098858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.215028
Potential:     +455.404903
External:        +0.000000
XC:            -125.222137
Entropy (-ST):   -0.539476
Local:          +10.894943
--------------------------
Free energy:   -266.676795
Extrapolated:  -266.407057

Fermi level: -3.22735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50696    0.23562
  0   295     -3.39211    0.20964
  0   296     -3.35634    0.19603
  0   297     -3.24551    0.13632

  1   294     -3.64086    0.24606
  1   295     -3.50692    0.23561
  1   296     -3.45839    0.22744
  1   297     -3.33846    0.18808



Forces in eV/Ang:
  0 Cu    0.01388    0.00379    0.04372
  1 Cu   -0.00481   -0.01305    0.04061
  2 Cu   -0.00966    0.00622    0.03883
  3 Cu    0.00168   -0.00572    0.04338
  4 Cu    0.04393   -0.00509   -0.06390
  5 Cu    0.00040    0.02139   -0.05461
  6 Cu   -0.02356    0.05915    0.01033
  7 Cu   -0.02898    0.00957   -0.01385
  8 Cu   -0.00399   -0.00813   -0.00866
  9 Cu    0.00072   -0.00491   -0.00284
 10 Cu    0.00399   -0.00872   -0.01129
 11 Cu    0.00109   -0.00132   -0.00167
 12 Cu    0.00959   -0.00560    0.00270
 13 Cu    0.00181   -0.01184   -0.00313
 14 Cu    0.01287   -0.02206   -0.00150
 15 Cu    0.00378   -0.00197   -0.00704
 16 Cu    0.00609    0.01110    0.02899
 17 Cu   -0.00397    0.00480    0.03307
 18 Cu   -0.00229    0.00368    0.05387
 19 Cu    0.00602    0.01059    0.04014
 20 Cu   -0.00631    0.00132   -0.03834
 21 Cu   -0.01904    0.00010    0.01897
 22 Cu   -0.00776    0.01850   -0.03760
 23 Cu   -0.00219   -0.00379    0.00186
 24 Cu    0.00060   -0.00461   -0.00288
 25 Cu   -0.00119   -0.00305   -0.00198
 26 Cu   -0.00437   -0.00589   -0.00171
 27 Cu    0.00414   -0.01954    0.00406
 28 Cu   -0.00099   -0.01051   -0.00184
 29 Cu    0.00008   -0.01559    0.00052
 30 Cu   -0.00261   -0.00630    0.05492
 31 Cu    0.00441   -0.00746    0.04428
 32 Cu    0.01458    0.02136   -0.03859
 33 Cu   -0.03489   -0.00598   -0.08206
 34 Cu    0.00013   -0.00125   -0.00073
 35 Cu    0.00258   -0.00142    0.00247
 36 Cu    0.00977   -0.03043    0.00362
 37 Cu    0.00457   -0.01104   -0.00324
 38 Cu   -0.00211    0.00494    0.05405
 39 Cu   -0.00031   -0.00388    0.04722
 40 Cu   -0.01170    0.00200   -0.04172
 41 Cu    0.00772   -0.02779   -0.00048
 42 Cu    0.01623    0.06639   -0.05429
 43 Cu   -0.00051   -0.00735    0.00666
 44 Cu   -0.00275   -0.00475    0.00004
 45 Cu    0.00481   -0.02398   -0.00586
 46 Cu   -0.00044   -0.01293    0.00053
 47 Cu   -0.00668   -0.02284   -0.00365
 48 H     0.00132    0.00490   -0.00344
 49 H     0.00353    0.00192   -0.02323
 50 H    -0.01280    0.00591   -0.01410
 51 H    -0.00093    0.00161   -0.02181
 52 H     0.02837    0.05823    0.02788
 53 H     0.00197   -0.00191   -0.00081
 54 H    -0.02112    0.01448    0.01439
 55 H    -0.00381    0.00140   -0.01846
 56 H    -0.00261   -0.00230   -0.01646
 57 H     0.00173    0.00130    0.00724
 58 H    -0.00345    0.00067    0.00004
 59 H    -0.00196   -0.00289   -0.00226
 60 H    -0.00484   -0.01226    0.00243
 61 H    -0.00190   -0.00181   -0.00468
 62 H    -0.00260   -0.00148   -0.00770
 63 H     0.00183   -0.00096   -0.00832
 64 H    -0.00028    0.00068    0.00005
 65 O     0.01474   -0.01111    0.02713
 66 O     0.00178    0.00136   -0.02075
 67 O     0.00253   -0.00320   -0.00030
 68 O     0.01438    0.01248   -0.00527
 69 O    -0.00147    0.00094   -0.00324
 70 O     0.00625    0.00819   -0.01703
 71 O     0.01236    0.01065   -0.03042
 72 O     0.00329   -0.00858   -0.00720

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162785    1.505641   14.194431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447228    3.723866   14.167191    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721953    1.503878   14.201818    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996160    3.724138   14.216853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289080    4.478171   16.277460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023552    2.232982   16.291681    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714147    4.470497   16.387175    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432620    2.241300   16.313812    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726615    5.934776   14.221872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016299    8.170917   14.188615    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297132    5.946177   14.194030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580011    8.176403   14.183663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581087    6.704739   16.274945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.919128   16.284448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005500    6.704413   16.288083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295055    1.497190   14.186333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588045    3.724203   14.192786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145273    4.477286   16.297226    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557002    2.237974   16.271920    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159294    5.945060   14.196942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445054    8.173447   14.181347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721975    8.932405   16.266678    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433427    6.730424   16.280298    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152101    8.932963   16.259995    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285796    1.212449   20.028220    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939083    2.052393   19.187120    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879889    2.051244   21.085471    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927241    4.250086   20.024944    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367147    3.699157   17.226411    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621328    3.563129   20.083470    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041306    4.633067   19.022293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527882    1.262326   20.925497    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257535    3.431213   20.328232    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435042    5.901597   20.774643    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731194    6.648253   20.963103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802657    8.701652   20.045970    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017616    8.883076   19.053930    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600293    7.819164   20.440265    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982359    8.442824   18.961287    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690256    5.596212   20.456624    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608933    7.195169   20.556771    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469891    2.096793   20.017033    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895951    4.211903   19.781909    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096634    8.674539   19.915207    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902540    2.129925   21.248208    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038248    6.774758   21.065457    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822939    8.716765   20.006487    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104729    4.452955   19.991059    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155772    6.409446   20.834617    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:51  -6.37   +inf  -266.407309    2             
iter:   2  12:15:56  -6.39  -4.15  -266.407232    2             
iter:   3  12:17:01  -7.28  -4.25  -266.407168    2             
iter:   4  12:18:06  -7.61  -4.75  -266.407166    2             

Converged after 4 iterations.

Dipole moment: (31.342188, 23.435710, -1.099069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.214430
Potential:     +455.404465
External:        +0.000000
XC:            -125.222416
Entropy (-ST):   -0.539471
Local:          +10.894950
--------------------------
Free energy:   -266.676901
Extrapolated:  -266.407166

Fermi level: -3.22724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50681    0.23561
  0   295     -3.39199    0.20964
  0   296     -3.35625    0.19604
  0   297     -3.24540    0.13632

  1   294     -3.64076    0.24606
  1   295     -3.50682    0.23561
  1   296     -3.45828    0.22743
  1   297     -3.33838    0.18810



Forces in eV/Ang:
  0 Cu    0.01388    0.00370    0.04443
  1 Cu   -0.00475   -0.01304    0.04134
  2 Cu   -0.00969    0.00611    0.03957
  3 Cu    0.00164   -0.00569    0.04414
  4 Cu    0.04403   -0.00451   -0.06384
  5 Cu    0.00025    0.02110   -0.05509
  6 Cu   -0.02325    0.05956    0.01096
  7 Cu   -0.02859    0.00938   -0.01401
  8 Cu   -0.00505   -0.00748   -0.00907
  9 Cu    0.00025   -0.00298   -0.00312
 10 Cu    0.00453   -0.00791   -0.01199
 11 Cu    0.00219   -0.00006   -0.00096
 12 Cu    0.00934   -0.00542    0.00376
 13 Cu    0.00491   -0.00943   -0.00195
 14 Cu    0.01461   -0.01980   -0.00147
 15 Cu    0.00288    0.00049   -0.00614
 16 Cu    0.00614    0.01119    0.02991
 17 Cu   -0.00391    0.00477    0.03404
 18 Cu   -0.00233    0.00382    0.05475
 19 Cu    0.00602    0.01056    0.04107
 20 Cu   -0.00618    0.00083   -0.03770
 21 Cu   -0.01888    0.00026    0.01986
 22 Cu   -0.00762    0.01852   -0.03626
 23 Cu   -0.00204   -0.00421    0.00215
 24 Cu    0.00153   -0.00614   -0.00323
 25 Cu   -0.00067   -0.00364   -0.00079
 26 Cu   -0.00469   -0.00734   -0.00138
 27 Cu    0.00318   -0.02039    0.00409
 28 Cu    0.00052   -0.01088   -0.00096
 29 Cu    0.00166   -0.01775    0.00068
 30 Cu   -0.00257   -0.00634    0.05568
 31 Cu    0.00440   -0.00747    0.04511
 32 Cu    0.01435    0.02122   -0.03849
 33 Cu   -0.03526   -0.00531   -0.08164
 34 Cu    0.00072   -0.00072   -0.00075
 35 Cu    0.00192   -0.00010    0.00289
 36 Cu    0.00820   -0.02834    0.00360
 37 Cu    0.00230   -0.00964   -0.00163
 38 Cu   -0.00211    0.00506    0.05502
 39 Cu   -0.00036   -0.00389    0.04819
 40 Cu   -0.01191    0.00129   -0.04106
 41 Cu    0.00776   -0.02832   -0.00005
 42 Cu    0.01591    0.06656   -0.05320
 43 Cu   -0.00107   -0.00771    0.00700
 44 Cu   -0.00322   -0.00681   -0.00085
 45 Cu    0.00568   -0.02468   -0.00627
 46 Cu   -0.00103   -0.01509   -0.00017
 47 Cu   -0.00894   -0.02355   -0.00331
 48 H     0.00346    0.00191   -0.00261
 49 H     0.01377    0.00305   -0.00785
 50 H    -0.00408    0.00546   -0.01555
 51 H     0.00002    0.00171   -0.02261
 52 H     0.02795    0.05717    0.02726
 53 H     0.00397    0.00134   -0.00173
 54 H    -0.02275    0.01760   -0.00146
 55 H    -0.00130    0.00694   -0.01674
 56 H    -0.00267   -0.00110   -0.01740
 57 H     0.00176    0.00105    0.00708
 58 H    -0.00315    0.00045   -0.00006
 59 H    -0.00057   -0.00276   -0.00256
 60 H    -0.00283   -0.01081   -0.00701
 61 H    -0.00181   -0.00165   -0.00467
 62 H    -0.00237   -0.00087   -0.00488
 63 H     0.00140   -0.00216   -0.00901
 64 H     0.00133   -0.00164    0.00076
 65 O     0.00523   -0.00516    0.01432
 66 O     0.00195    0.00003   -0.01988
 67 O     0.00401   -0.00489   -0.00223
 68 O     0.00481    0.00708   -0.00602
 69 O    -0.00197    0.00075   -0.00275
 70 O     0.00277    0.00702   -0.00872
 71 O     0.00939    0.00380   -0.01733
 72 O     0.00300   -0.00532   -0.00688

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162742    1.505560   14.194345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447233    3.723828   14.167167    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722001    1.503790   14.201700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996185    3.724127   14.216839    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289184    4.478113   16.277495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023583    2.232877   16.291667    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714287    4.470289   16.387156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432649    2.241288   16.313744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726596    5.934732   14.221894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016313    8.170861   14.188587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297127    5.946140   14.194019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579968    8.176333   14.183651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581130    6.704537   16.274990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.919020   16.284438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005514    6.704242   16.288091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295058    1.497179   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588069    3.724192   14.192814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145364    4.476992   16.297258    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557038    2.237872   16.271898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159291    5.944982   14.197012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445027    8.173385   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722032    8.932153   16.266620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730276   16.280302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152026    8.932727   16.259963    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285812    1.212502   20.028194    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939166    2.052421   19.186885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879766    2.051312   21.085281    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927233    4.250114   20.024680    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367645    3.699586   17.226713    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621352    3.563109   20.083464    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041046    4.633236   19.022427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527838    1.262353   20.925274    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257503    3.431200   20.328014    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435057    5.901611   20.774729    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731155    6.648255   20.963103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802635    8.701619   20.045951    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017565    8.882924   19.053938    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600274    7.819151   20.440222    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982331    8.442815   18.961222    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690273    5.596200   20.456522    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608930    7.195167   20.556779    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470006    2.096708   20.017263    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895967    4.211927   19.781663    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096664    8.674506   19.915207    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902643    2.130039   21.248112    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038226    6.774766   21.065427    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822988    8.716840   20.006338    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104843    4.453040   19.990791    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155798    6.409362   20.834549    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:52  -6.08   +inf  -266.407421    2             
iter:   2  12:24:57  -6.53  -4.21  -266.407360    2             
iter:   3  12:26:02  -7.25  -4.34  -266.407295    2             
iter:   4  12:27:07  -7.48  -4.79  -266.407291    2             

Converged after 4 iterations.

Dipole moment: (31.344089, 23.460858, -1.098848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.228984
Potential:     +455.417362
External:        +0.000000
XC:            -125.220836
Entropy (-ST):   -0.539470
Local:          +10.894901
--------------------------
Free energy:   -266.677026
Extrapolated:  -266.407291

Fermi level: -3.22725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50688    0.23562
  0   295     -3.39201    0.20964
  0   296     -3.35622    0.19603
  0   297     -3.24543    0.13633

  1   294     -3.64075    0.24606
  1   295     -3.50689    0.23562
  1   296     -3.45828    0.22743
  1   297     -3.33837    0.18809



Forces in eV/Ang:
  0 Cu    0.01388    0.00384    0.04396
  1 Cu   -0.00479   -0.01304    0.04096
  2 Cu   -0.00970    0.00626    0.03910
  3 Cu    0.00165   -0.00574    0.04369
  4 Cu    0.04396   -0.00523   -0.06387
  5 Cu    0.00044    0.02126   -0.05461
  6 Cu   -0.02352    0.05894    0.01060
  7 Cu   -0.02887    0.00949   -0.01376
  8 Cu   -0.00334   -0.00751   -0.00746
  9 Cu    0.00076   -0.00498   -0.00245
 10 Cu    0.00357   -0.00814   -0.00984
 11 Cu    0.00098   -0.00167   -0.00123
 12 Cu    0.00903   -0.00609    0.00314
 13 Cu    0.00203   -0.01142   -0.00265
 14 Cu    0.01252   -0.01968   -0.00064
 15 Cu    0.00431   -0.00157   -0.00523
 16 Cu    0.00609    0.01108    0.02910
 17 Cu   -0.00397    0.00485    0.03322
 18 Cu   -0.00227    0.00365    0.05406
 19 Cu    0.00604    0.01058    0.04033
 20 Cu   -0.00642    0.00142   -0.03833
 21 Cu   -0.01913    0.00009    0.01906
 22 Cu   -0.00774    0.01840   -0.03733
 23 Cu   -0.00202   -0.00343    0.00182
 24 Cu    0.00035   -0.00444   -0.00247
 25 Cu   -0.00132   -0.00299   -0.00138
 26 Cu   -0.00409   -0.00570   -0.00136
 27 Cu    0.00386   -0.01858    0.00451
 28 Cu   -0.00095   -0.01064   -0.00127
 29 Cu    0.00018   -0.01489    0.00111
 30 Cu   -0.00256   -0.00625    0.05522
 31 Cu    0.00443   -0.00751    0.04456
 32 Cu    0.01446    0.02126   -0.03843
 33 Cu   -0.03488   -0.00616   -0.08195
 34 Cu    0.00002   -0.00172   -0.00082
 35 Cu    0.00258   -0.00173    0.00263
 36 Cu    0.00956   -0.02695    0.00384
 37 Cu    0.00367   -0.01097   -0.00297
 38 Cu   -0.00212    0.00490    0.05418
 39 Cu   -0.00033   -0.00387    0.04740
 40 Cu   -0.01173    0.00207   -0.04141
 41 Cu    0.00776   -0.02758   -0.00023
 42 Cu    0.01623    0.06630   -0.05399
 43 Cu   -0.00041   -0.00698    0.00650
 44 Cu   -0.00239   -0.00489    0.00016
 45 Cu    0.00417   -0.02226   -0.00545
 46 Cu   -0.00015   -0.01349    0.00163
 47 Cu   -0.00578   -0.02131   -0.00316
 48 H     0.00732   -0.00367   -0.00181
 49 H     0.02305    0.00400    0.00537
 50 H     0.00349    0.00507   -0.01711
 51 H    -0.00056    0.00191   -0.02379
 52 H     0.02807    0.05606    0.02656
 53 H     0.00799    0.00773   -0.00289
 54 H    -0.02449    0.02084   -0.01521
 55 H     0.00123    0.01328   -0.01527
 56 H    -0.00248   -0.00112   -0.01808
 57 H     0.00230    0.00034    0.00674
 58 H    -0.00263    0.00024   -0.00023
 59 H     0.00258   -0.00270   -0.00319
 60 H    -0.00135   -0.00990   -0.01549
 61 H    -0.00165   -0.00197   -0.00459
 62 H    -0.00189   -0.00043   -0.00260
 63 H     0.00071   -0.00339   -0.01007
 64 H     0.00244   -0.00319    0.00114
 65 O    -0.00517   -0.00311   -0.00335
 66 O     0.00105   -0.00224   -0.02126
 67 O     0.00293   -0.00534   -0.00547
 68 O    -0.00643    0.00445   -0.01060
 69 O    -0.00193    0.00128   -0.00183
 70 O    -0.00122    0.00308    0.00110
 71 O     0.00606   -0.00229    0.00098
 72 O     0.00194   -0.00153   -0.00753

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162740    1.505556   14.194341    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447234    3.723825   14.167165    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722003    1.503786   14.201694    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996186    3.724126   14.216838    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289190    4.478109   16.277497    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023584    2.232870   16.291666    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714294    4.470278   16.387155    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432651    2.241286   16.313741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726595    5.934730   14.221895    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016313    8.170859   14.188585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297126    5.946138   14.194019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579966    8.176330   14.183650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581132    6.704527   16.274993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.919014   16.284437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005515    6.704234   16.288091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295058    1.497178   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588071    3.724191   14.192815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145369    4.476977   16.297260    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557041    2.237865   16.271896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159290    5.944979   14.197015    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445025    8.173382   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722035    8.932141   16.266617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730268   16.280303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152023    8.932715   16.259961    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285816    1.212500   20.028193    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939181    2.052424   19.186887    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879767    2.051316   21.085269    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927233    4.250116   20.024664    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367672    3.699610   17.226729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621357    3.563113   20.083462    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041030    4.633249   19.022419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527838    1.262360   20.925263    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257501    3.431200   20.328001    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435058    5.901612   20.774734    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731154    6.648254   20.963103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802636    8.701617   20.045949    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017564    8.882917   19.053930    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600273    7.819150   20.440220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982330    8.442815   18.961221    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690274    5.596199   20.456515    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608931    7.195165   20.556780    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470003    2.096706   20.017260    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895967    4.211926   19.781649    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096666    8.674503   19.915205    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902639    2.130042   21.248103    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038224    6.774767   21.065426    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822987    8.716842   20.006339    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104847    4.453039   19.990792    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155799    6.409361   20.834544    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:52  -6.74   +inf  -266.407296    2             
iter:   2  12:32:57  -8.02  -4.66  -266.407295    2             
iter:   3  12:34:02  -7.30  -4.76  -266.407300    2             
iter:   4  12:35:07  -8.06  -5.01  -266.407295    2             

Converged after 4 iterations.

Dipole moment: (31.342697, 23.462365, -1.099320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.228972
Potential:     +455.417241
External:        +0.000000
XC:            -125.220676
Entropy (-ST):   -0.539476
Local:          +10.894851
--------------------------
Free energy:   -266.677033
Extrapolated:  -266.407295

Fermi level: -3.22747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50714    0.23562
  0   295     -3.39222    0.20964
  0   296     -3.35645    0.19603
  0   297     -3.24563    0.13632

  1   294     -3.64098    0.24606
  1   295     -3.50714    0.23562
  1   296     -3.45851    0.22743
  1   297     -3.33860    0.18809



Forces in eV/Ang:
  0 Cu    0.01391    0.00377    0.04408
  1 Cu   -0.00475   -0.01303    0.04098
  2 Cu   -0.00971    0.00619    0.03914
  3 Cu    0.00163   -0.00569    0.04370
  4 Cu    0.04413   -0.00441   -0.06409
  5 Cu    0.00024    0.02092   -0.05547
  6 Cu   -0.02323    0.05950    0.01071
  7 Cu   -0.02836    0.00936   -0.01445
  8 Cu   -0.00456   -0.00798   -0.00797
  9 Cu    0.00076   -0.00326   -0.00215
 10 Cu    0.00433   -0.00821   -0.01041
 11 Cu    0.00225   -0.00021   -0.00032
 12 Cu    0.00923   -0.00531    0.00474
 13 Cu    0.00422   -0.01040   -0.00140
 14 Cu    0.01563   -0.01945   -0.00163
 15 Cu    0.00266    0.00017   -0.00538
 16 Cu    0.00614    0.01115    0.02947
 17 Cu   -0.00390    0.00477    0.03358
 18 Cu   -0.00230    0.00375    0.05432
 19 Cu    0.00601    0.01056    0.04066
 20 Cu   -0.00620    0.00091   -0.03807
 21 Cu   -0.01903    0.00017    0.01965
 22 Cu   -0.00745    0.01843   -0.03643
 23 Cu   -0.00217   -0.00456    0.00301
 24 Cu    0.00140   -0.00654   -0.00224
 25 Cu   -0.00076   -0.00387    0.00007
 26 Cu   -0.00480   -0.00785   -0.00065
 27 Cu    0.00332   -0.02124    0.00524
 28 Cu   -0.00004   -0.01181   -0.00000
 29 Cu    0.00126   -0.01835    0.00187
 30 Cu   -0.00258   -0.00626    0.05535
 31 Cu    0.00439   -0.00744    0.04475
 32 Cu    0.01411    0.02122   -0.03890
 33 Cu   -0.03535   -0.00522   -0.08194
 34 Cu    0.00048   -0.00080   -0.00011
 35 Cu    0.00158   -0.00026    0.00306
 36 Cu    0.00993   -0.03009    0.00505
 37 Cu    0.00319   -0.01010   -0.00003
 38 Cu   -0.00213    0.00498    0.05457
 39 Cu   -0.00036   -0.00390    0.04785
 40 Cu   -0.01179    0.00108   -0.04115
 41 Cu    0.00761   -0.02849   -0.00021
 42 Cu    0.01589    0.06665   -0.05331
 43 Cu   -0.00075   -0.00789    0.00767
 44 Cu   -0.00311   -0.00705    0.00009
 45 Cu    0.00519   -0.02476   -0.00547
 46 Cu   -0.00055   -0.01558    0.00105
 47 Cu   -0.00779   -0.02370   -0.00219
 48 H     0.00595   -0.00288   -0.00259
 49 H     0.02231    0.00447    0.00829
 50 H     0.00510    0.00388   -0.01591
 51 H     0.00122    0.00171   -0.02123
 52 H     0.02566    0.05511    0.02496
 53 H     0.00656    0.00563   -0.00184
 54 H    -0.02248    0.01834   -0.01723
 55 H     0.00091    0.01292   -0.01265
 56 H    -0.00277    0.00006   -0.01649
 57 H     0.00183    0.00032    0.00655
 58 H    -0.00244    0.00017   -0.00007
 59 H     0.00158   -0.00254   -0.00217
 60 H    -0.00108   -0.00822   -0.01589
 61 H    -0.00137   -0.00141   -0.00468
 62 H    -0.00174   -0.00018   -0.00211
 63 H     0.00025   -0.00355   -0.00908
 64 H     0.00265   -0.00337    0.00159
 65 O    -0.02553    0.00346   -0.01836
 66 O     0.00193    0.00121   -0.01105
 67 O     0.00306   -0.00572   -0.00884
 68 O    -0.01952   -0.00800   -0.00072
 69 O    -0.00454    0.00246   -0.00297
 70 O    -0.00633    0.00492    0.01215
 71 O     0.00819   -0.01471    0.01764
 72 O     0.00044    0.00094   -0.00548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162736    1.505547   14.194333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447235    3.723821   14.167163    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722008    1.503776   14.201683    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996188    3.724125   14.216837    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289201    4.478102   16.277501    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023587    2.232858   16.291665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714310    4.470257   16.387153    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432655    2.241285   16.313734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726593    5.934725   14.221898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016314    8.170852   14.188583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297125    5.946134   14.194018    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579962    8.176322   14.183649    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581137    6.704504   16.274998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.919002   16.284437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005516    6.704214   16.288093    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295059    1.497176   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588073    3.724189   14.192818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145380    4.476945   16.297264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557045    2.237853   16.271895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159290    5.944970   14.197023    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445023    8.173375   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722041    8.932114   16.266610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730251   16.280305    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152016    8.932690   16.259958    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285824    1.212497   20.028192    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939210    2.052429   19.186891    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879771    2.051322   21.085245    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927233    4.250120   20.024634    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367728    3.699655   17.226761    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621366    3.563120   20.083460    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040998    4.633273   19.022402    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527838    1.262376   20.925243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257498    3.431200   20.327976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435061    5.901612   20.774743    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731150    6.648254   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802638    8.701614   20.045946    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017562    8.882903   19.053912    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600271    7.819148   20.440215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982327    8.442815   18.961219    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690274    5.596195   20.456503    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608934    7.195161   20.556782    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469986    2.096707   20.017247    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895968    4.211927   19.781626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096669    8.674497   19.915198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902623    2.130041   21.248091    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038220    6.774769   21.065424    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822983    8.716846   20.006346    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104854    4.453030   19.990802    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155799    6.409360   20.834537    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:58  -6.14   +inf  -266.407789    2             
iter:   2  12:39:03  -5.79  -3.90  -266.407673    2             
iter:   3  12:40:08  -6.73  -3.98  -266.407316    2             
iter:   4  12:41:12  -7.61  -5.21  -266.407311    2             

Converged after 4 iterations.

Dipole moment: (31.343328, 23.465013, -1.098824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.238589
Potential:     +455.425774
External:        +0.000000
XC:            -125.219577
Entropy (-ST):   -0.539476
Local:          +10.894819
--------------------------
Free energy:   -266.677049
Extrapolated:  -266.407311

Fermi level: -3.22742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50710    0.23562
  0   295     -3.39218    0.20964
  0   296     -3.35639    0.19602
  0   297     -3.24559    0.13632

  1   294     -3.64092    0.24606
  1   295     -3.50709    0.23562
  1   296     -3.45846    0.22743
  1   297     -3.33854    0.18808



Forces in eV/Ang:
  0 Cu    0.01391    0.00372    0.04319
  1 Cu   -0.00473   -0.01293    0.04009
  2 Cu   -0.00974    0.00614    0.03828
  3 Cu    0.00163   -0.00563    0.04289
  4 Cu    0.04408   -0.00458   -0.06452
  5 Cu    0.00033    0.02106   -0.05562
  6 Cu   -0.02340    0.05951    0.01018
  7 Cu   -0.02860    0.00936   -0.01466
  8 Cu   -0.00405   -0.00776   -0.00812
  9 Cu    0.00074   -0.00408   -0.00281
 10 Cu    0.00398   -0.00822   -0.01063
 11 Cu    0.00168   -0.00072   -0.00102
 12 Cu    0.00946   -0.00575    0.00385
 13 Cu    0.00298   -0.01084   -0.00223
 14 Cu    0.01424   -0.01996   -0.00069
 15 Cu    0.00380   -0.00057   -0.00541
 16 Cu    0.00612    0.01118    0.02856
 17 Cu   -0.00397    0.00472    0.03265
 18 Cu   -0.00225    0.00377    0.05345
 19 Cu    0.00606    0.01047    0.03977
 20 Cu   -0.00631    0.00084   -0.03869
 21 Cu   -0.01898    0.00020    0.01896
 22 Cu   -0.00771    0.01850   -0.03732
 23 Cu   -0.00195   -0.00423    0.00217
 24 Cu    0.00100   -0.00591   -0.00279
 25 Cu   -0.00100   -0.00358   -0.00105
 26 Cu   -0.00461   -0.00718   -0.00136
 27 Cu    0.00364   -0.02067    0.00498
 28 Cu   -0.00052   -0.01163   -0.00100
 29 Cu    0.00086   -0.01708    0.00152
 30 Cu   -0.00256   -0.00635    0.05442
 31 Cu    0.00438   -0.00737    0.04377
 32 Cu    0.01427    0.02116   -0.03924
 33 Cu   -0.03512   -0.00546   -0.08248
 34 Cu    0.00033   -0.00121   -0.00069
 35 Cu    0.00216   -0.00079    0.00271
 36 Cu    0.01002   -0.02876    0.00513
 37 Cu    0.00345   -0.01053   -0.00222
 38 Cu   -0.00216    0.00501    0.05361
 39 Cu   -0.00035   -0.00397    0.04680
 40 Cu   -0.01187    0.00134   -0.04177
 41 Cu    0.00779   -0.02829   -0.00066
 42 Cu    0.01609    0.06647   -0.05413
 43 Cu   -0.00074   -0.00777    0.00693
 44 Cu   -0.00280   -0.00623   -0.00028
 45 Cu    0.00482   -0.02394   -0.00532
 46 Cu   -0.00042   -0.01513    0.00156
 47 Cu   -0.00690   -0.02292   -0.00310
 48 H     0.00623   -0.00287   -0.00228
 49 H     0.02099    0.00432    0.00579
 50 H     0.00367    0.00421   -0.01586
 51 H     0.00055    0.00180   -0.02178
 52 H     0.02615    0.05510    0.02530
 53 H     0.00677    0.00604   -0.00214
 54 H    -0.02251    0.01839   -0.01478
 55 H     0.00075    0.01248   -0.01334
 56 H    -0.00252   -0.00054   -0.01664
 57 H     0.00194    0.00031    0.00635
 58 H    -0.00242    0.00009   -0.00021
 59 H     0.00184   -0.00262   -0.00253
 60 H    -0.00147   -0.00875   -0.01452
 61 H    -0.00133   -0.00161   -0.00467
 62 H    -0.00170   -0.00043   -0.00256
 63 H     0.00043   -0.00327   -0.00929
 64 H     0.00243   -0.00302    0.00123
 65 O    -0.01878    0.00087   -0.01305
 66 O     0.00144    0.00009   -0.01539
 67 O     0.00239   -0.00520   -0.00756
 68 O    -0.01498   -0.00338   -0.00471
 69 O    -0.00364    0.00220   -0.00275
 70 O    -0.00477    0.00377    0.00782
 71 O     0.00702   -0.00996    0.01166
 72 O     0.00104    0.00007   -0.00649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162730    1.505534   14.194320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447237    3.723813   14.167160    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722016    1.503762   14.201665    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996192    3.724123   14.216835    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289218    4.478092   16.277508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023591    2.232840   16.291663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714335    4.470224   16.387151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432661    2.241283   16.313725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726590    5.934718   14.221902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016316    8.170842   14.188579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297124    5.946128   14.194017    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579955    8.176309   14.183647    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581144    6.704470   16.275007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.918982   16.284436    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005519    6.704185   16.288095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295059    1.497174   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588077    3.724187   14.192823    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145397    4.476897   16.297271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557051    2.237835   16.271892    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159290    5.944957   14.197035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445018    8.173365   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722049    8.932073   16.266601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730225   16.280307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152005    8.932651   16.259954    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285835    1.212493   20.028189    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939253    2.052437   19.186897    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879776    2.051331   21.085210    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927233    4.250125   20.024588    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367812    3.699721   17.226808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621378    3.563131   20.083456    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040952    4.633309   19.022378    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527839    1.262399   20.925212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257493    3.431200   20.327938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435064    5.901612   20.774756    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731145    6.648254   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802641    8.701609   20.045942    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017559    8.882882   19.053885    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600269    7.819146   20.440208    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982324    8.442816   18.961216    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690275    5.596189   20.456483    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608938    7.195155   20.556785    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469958    2.096709   20.017227    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895970    4.211928   19.781591    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096674    8.674488   19.915187    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902598    2.130039   21.248073    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038213    6.774772   21.065420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822975    8.716851   20.006358    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104866    4.453016   19.990819    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155800    6.409358   20.834527    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:50  -6.78   +inf  -266.407471    2             
iter:   2  12:44:55  -6.44  -4.21  -266.407397    2             
iter:   3  12:46:00  -7.38  -4.30  -266.407336    2             
iter:   4  12:47:05  -8.17  -5.26  -266.407334    2             

Converged after 4 iterations.

Dipole moment: (31.342966, 23.469226, -1.099083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.230411
Potential:     +455.418291
External:        +0.000000
XC:            -125.220291
Entropy (-ST):   -0.539481
Local:          +10.894818
--------------------------
Free energy:   -266.677074
Extrapolated:  -266.407334

Fermi level: -3.22752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50722    0.23563
  0   295     -3.39228    0.20964
  0   296     -3.35648    0.19602
  0   297     -3.24568    0.13632

  1   294     -3.64103    0.24606
  1   295     -3.50721    0.23563
  1   296     -3.45856    0.22743
  1   297     -3.33864    0.18809



Forces in eV/Ang:
  0 Cu    0.01395    0.00371    0.04326
  1 Cu   -0.00470   -0.01300    0.04018
  2 Cu   -0.00974    0.00612    0.03838
  3 Cu    0.00164   -0.00565    0.04292
  4 Cu    0.04419   -0.00419   -0.06464
  5 Cu    0.00023    0.02086   -0.05600
  6 Cu   -0.02325    0.05980    0.01022
  7 Cu   -0.02838    0.00930   -0.01509
  8 Cu   -0.00422   -0.00765   -0.00751
  9 Cu    0.00070   -0.00330   -0.00228
 10 Cu    0.00402   -0.00793   -0.01008
 11 Cu    0.00211   -0.00003   -0.00043
 12 Cu    0.00930   -0.00556    0.00418
 13 Cu    0.00400   -0.01043   -0.00140
 14 Cu    0.01502   -0.01944   -0.00153
 15 Cu    0.00281   -0.00022   -0.00487
 16 Cu    0.00613    0.01117    0.02887
 17 Cu   -0.00394    0.00474    0.03300
 18 Cu   -0.00227    0.00380    0.05370
 19 Cu    0.00603    0.01052    0.04003
 20 Cu   -0.00618    0.00056   -0.03858
 21 Cu   -0.01894    0.00026    0.01929
 22 Cu   -0.00757    0.01855   -0.03680
 23 Cu   -0.00194   -0.00449    0.00259
 24 Cu    0.00129   -0.00668   -0.00235
 25 Cu   -0.00080   -0.00388   -0.00026
 26 Cu   -0.00458   -0.00799   -0.00079
 27 Cu    0.00307   -0.02064    0.00471
 28 Cu    0.00010   -0.01162    0.00007
 29 Cu    0.00156   -0.01780    0.00131
 30 Cu   -0.00259   -0.00631    0.05456
 31 Cu    0.00433   -0.00741    0.04394
 32 Cu    0.01414    0.02111   -0.03954
 33 Cu   -0.03537   -0.00502   -0.08254
 34 Cu    0.00047   -0.00084   -0.00027
 35 Cu    0.00177   -0.00012    0.00302
 36 Cu    0.00952   -0.02925    0.00468
 37 Cu    0.00337   -0.01025   -0.00016
 38 Cu   -0.00215    0.00503    0.05397
 39 Cu   -0.00035   -0.00394    0.04721
 40 Cu   -0.01188    0.00083   -0.04159
 41 Cu    0.00765   -0.02875   -0.00068
 42 Cu    0.01590    0.06673   -0.05371
 43 Cu   -0.00091   -0.00777    0.00714
 44 Cu   -0.00309   -0.00705    0.00003
 45 Cu    0.00482   -0.02400   -0.00530
 46 Cu   -0.00058   -0.01512    0.00066
 47 Cu   -0.00748   -0.02281   -0.00210
 48 H     0.00526   -0.00162   -0.00252
 49 H     0.02011    0.00431    0.00433
 50 H     0.00295    0.00423   -0.01589
 51 H     0.00105    0.00166   -0.02166
 52 H     0.02588    0.05468    0.02500
 53 H     0.00588    0.00436   -0.00179
 54 H    -0.02265    0.01792   -0.01339
 55 H     0.00017    0.01142   -0.01362
 56 H    -0.00264   -0.00027   -0.01672
 57 H     0.00173    0.00049    0.00665
 58 H    -0.00257    0.00011   -0.00013
 59 H     0.00097   -0.00255   -0.00224
 60 H    -0.00162   -0.00886   -0.01361
 61 H    -0.00134   -0.00137   -0.00471
 62 H    -0.00182   -0.00035   -0.00274
 63 H     0.00055   -0.00311   -0.00910
 64 H     0.00238   -0.00298    0.00138
 65 O    -0.01927    0.00240   -0.01292
 66 O     0.00180    0.00024   -0.01382
 67 O     0.00299   -0.00533   -0.00753
 68 O    -0.01542   -0.00465   -0.00340
 69 O    -0.00384    0.00202   -0.00245
 70 O    -0.00507    0.00447    0.00824
 71 O     0.00695   -0.01129    0.01194
 72 O     0.00106    0.00020   -0.00582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162722    1.505516   14.194303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447239    3.723804   14.167155    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722025    1.503742   14.201641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996198    3.724121   14.216833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289241    4.478078   16.277517    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023597    2.232816   16.291661    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714368    4.470179   16.387147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432668    2.241280   16.313712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726587    5.934707   14.221908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016319    8.170828   14.188573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297123    5.946119   14.194016    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579945    8.176292   14.183645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581152    6.704424   16.275018    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.918956   16.284435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005523    6.704146   16.288098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295059    1.497171   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588082    3.724184   14.192829    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145420    4.476832   16.297280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557059    2.237811   16.271889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159289    5.944939   14.197050    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445013    8.173350   14.181345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722061    8.932017   16.266588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730189   16.280310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151991    8.932600   16.259948    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285849    1.212488   20.028186    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939310    2.052448   19.186904    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879782    2.051344   21.085162    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927234    4.250132   20.024527    ( 0.0000,  0.0000,  0.0000)
  52 H      2.367925    3.699809   17.226872    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621395    3.563144   20.083452    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040889    4.633356   19.022348    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527838    1.262428   20.925171    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257486    3.431201   20.327888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435068    5.901613   20.774775    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731139    6.648253   20.963102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802645    8.701602   20.045937    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017555    8.882855   19.053851    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600265    7.819144   20.440199    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982319    8.442816   18.961212    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690276    5.596182   20.456458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608942    7.195147   20.556789    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469920    2.096712   20.017198    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895973    4.211930   19.781545    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096680    8.674477   19.915172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902564    2.130035   21.248050    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038204    6.774777   21.065415    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822965    8.716859   20.006374    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104881    4.452995   19.990842    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155801    6.409356   20.834513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:56  -6.91   +inf  -266.407425    2             
iter:   2  12:51:01  -6.97  -4.44  -266.407407    2             
iter:   3  12:52:06  -7.81  -4.54  -266.407375    2             

Converged after 3 iterations.

Dipole moment: (31.343678, 23.474814, -1.098945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.242922
Potential:     +455.429530
External:        +0.000000
XC:            -125.219028
Entropy (-ST):   -0.539465
Local:          +10.894777
--------------------------
Free energy:   -266.677108
Extrapolated:  -266.407375

Fermi level: -3.22722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50677    0.23561
  0   295     -3.39196    0.20964
  0   296     -3.35623    0.19604
  0   297     -3.24539    0.13633

  1   294     -3.64072    0.24606
  1   295     -3.50686    0.23562
  1   296     -3.45824    0.22743
  1   297     -3.33833    0.18809



Forces in eV/Ang:
  0 Cu    0.01378    0.00345    0.04455
  1 Cu   -0.00486   -0.01265    0.04140
  2 Cu   -0.00962    0.00588    0.03957
  3 Cu    0.00162   -0.00537    0.04420
  4 Cu    0.04384   -0.00480   -0.06380
  5 Cu    0.00033    0.02112   -0.05458
  6 Cu   -0.02335    0.05930    0.01096
  7 Cu   -0.02875    0.00935   -0.01359
  8 Cu   -0.00375   -0.00785   -0.00846
  9 Cu    0.00074   -0.00486   -0.00352
 10 Cu    0.00373   -0.00832   -0.01082
 11 Cu    0.00139   -0.00163   -0.00162
 12 Cu    0.00929   -0.00629    0.00307
 13 Cu    0.00277   -0.01142   -0.00327
 14 Cu    0.01375   -0.01984   -0.00133
 15 Cu    0.00396   -0.00070   -0.00602
 16 Cu    0.00612    0.01150    0.02947
 17 Cu   -0.00390    0.00444    0.03355
 18 Cu   -0.00235    0.00404    0.05442
 19 Cu    0.00601    0.01020    0.04068
 20 Cu   -0.00636    0.00105   -0.03821
 21 Cu   -0.01915    0.00013    0.01904
 22 Cu   -0.00755    0.01838   -0.03718
 23 Cu   -0.00221   -0.00398    0.00149
 24 Cu    0.00078   -0.00495   -0.00339
 25 Cu   -0.00099   -0.00330   -0.00180
 26 Cu   -0.00440   -0.00623   -0.00199
 27 Cu    0.00400   -0.01994    0.00430
 28 Cu   -0.00067   -0.01116   -0.00197
 29 Cu    0.00045   -0.01629    0.00086
 30 Cu   -0.00254   -0.00667    0.05573
 31 Cu    0.00452   -0.00710    0.04503
 32 Cu    0.01443    0.02120   -0.03814
 33 Cu   -0.03491   -0.00568   -0.08174
 34 Cu    0.00032   -0.00151   -0.00127
 35 Cu    0.00241   -0.00167    0.00188
 36 Cu    0.01053   -0.02856    0.00456
 37 Cu    0.00342   -0.01100   -0.00315
 38 Cu   -0.00207    0.00529    0.05458
 39 Cu   -0.00035   -0.00424    0.04773
 40 Cu   -0.01171    0.00154   -0.04129
 41 Cu    0.00765   -0.02806   -0.00018
 42 Cu    0.01609    0.06635   -0.05395
 43 Cu   -0.00045   -0.00754    0.00617
 44 Cu   -0.00271   -0.00540   -0.00089
 45 Cu    0.00457   -0.02313   -0.00633
 46 Cu   -0.00037   -0.01470    0.00102
 47 Cu   -0.00644   -0.02230   -0.00404
 48 H     0.00521   -0.00172   -0.00265
 49 H     0.01768    0.00408    0.00030
 50 H     0.00065    0.00442   -0.01571
 51 H     0.00021    0.00173   -0.02182
 52 H     0.02607    0.05456    0.02495
 53 H     0.00614    0.00474   -0.00175
 54 H    -0.02250    0.01745   -0.00937
 55 H    -0.00039    0.01053   -0.01416
 56 H    -0.00247   -0.00098   -0.01649
 57 H     0.00185    0.00041    0.00658
 58 H    -0.00257    0.00008   -0.00026
 59 H     0.00124   -0.00264   -0.00230
 60 H    -0.00218   -0.00948   -0.01128
 61 H    -0.00135   -0.00162   -0.00475
 62 H    -0.00184   -0.00063   -0.00350
 63 H     0.00058   -0.00287   -0.00922
 64 H     0.00189   -0.00229    0.00106
 65 O    -0.01724   -0.00025   -0.01157
 66 O     0.00135    0.00020   -0.01474
 67 O     0.00180   -0.00470   -0.00746
 68 O    -0.01367   -0.00220   -0.00467
 69 O    -0.00337    0.00218   -0.00270
 70 O    -0.00424    0.00344    0.00667
 71 O     0.00722   -0.00893    0.01039
 72 O     0.00089   -0.00029   -0.00644

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162712    1.505493   14.194281    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447242    3.723792   14.167148    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722038    1.503718   14.201611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996204    3.724117   14.216829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289270    4.478060   16.277527    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023605    2.232785   16.291657    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714409    4.470123   16.387143    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432677    2.241276   16.313696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726582    5.934694   14.221914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016323    8.170811   14.188565    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297121    5.946108   14.194013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579933    8.176271   14.183641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581164    6.704366   16.275032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293991    8.918923   16.284432    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005527    6.704096   16.288101    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295060    1.497166   14.186331    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588089    3.724180   14.192836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145449    4.476750   16.297291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557070    2.237780   16.271884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159288    5.944917   14.197069    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445005    8.173332   14.181344    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722075    8.931948   16.266572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730145   16.280313    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151973    8.932534   16.259940    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285867    1.212482   20.028182    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939379    2.052462   19.186908    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879787    2.051360   21.085102    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927234    4.250141   20.024450    ( 0.0000,  0.0000,  0.0000)
  52 H      2.368068    3.699920   17.226952    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621415    3.563160   20.083446    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040809    4.633416   19.022314    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527837    1.262464   20.925119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257477    3.431201   20.327824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435073    5.901614   20.774798    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731130    6.648252   20.963101    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802649    8.701594   20.045931    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017549    8.882819   19.053811    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600261    7.819140   20.440187    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982314    8.442817   18.961206    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690277    5.596173   20.456426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608948    7.195138   20.556795    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469872    2.096715   20.017163    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895976    4.211934   19.781487    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096687    8.674463   19.915153    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902522    2.130031   21.248021    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038192    6.774783   21.065409    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822953    8.716868   20.006393    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104901    4.452970   19.990871    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155803    6.409353   20.834495    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:49  -6.22   +inf  -266.407504    3             
iter:   2  12:56:53  -6.69  -4.26  -266.407422    2             
iter:   3  12:57:58  -7.27  -4.43  -266.407406    2             
iter:   4  12:59:03  -7.49  -4.81  -266.407408    2             

Converged after 4 iterations.

Dipole moment: (31.343064, 23.481947, -1.098939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.203409
Potential:     +455.393762
External:        +0.000000
XC:            -125.222840
Entropy (-ST):   -0.539478
Local:          +10.894819
--------------------------
Free energy:   -266.677147
Extrapolated:  -266.407408

Fermi level: -3.22733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50694    0.23562
  0   295     -3.39208    0.20964
  0   296     -3.35633    0.19604
  0   297     -3.24550    0.13632

  1   294     -3.64083    0.24606
  1   295     -3.50701    0.23562
  1   296     -3.45835    0.22743
  1   297     -3.33845    0.18809



Forces in eV/Ang:
  0 Cu    0.01396    0.00375    0.04339
  1 Cu   -0.00462   -0.01309    0.04035
  2 Cu   -0.00978    0.00614    0.03856
  3 Cu    0.00162   -0.00572    0.04302
  4 Cu    0.04428   -0.00386   -0.06466
  5 Cu    0.00012    0.02069   -0.05622
  6 Cu   -0.02317    0.06010    0.01039
  7 Cu   -0.02824    0.00925   -0.01534
  8 Cu   -0.00414   -0.00728   -0.00726
  9 Cu    0.00055   -0.00302   -0.00296
 10 Cu    0.00379   -0.00752   -0.01005
 11 Cu    0.00228    0.00045   -0.00085
 12 Cu    0.00947   -0.00583    0.00281
 13 Cu    0.00432   -0.01021   -0.00223
 14 Cu    0.01487   -0.01932   -0.00240
 15 Cu    0.00254   -0.00006   -0.00507
 16 Cu    0.00616    0.01108    0.02936
 17 Cu   -0.00389    0.00481    0.03352
 18 Cu   -0.00230    0.00377    0.05412
 19 Cu    0.00603    0.01061    0.04045
 20 Cu   -0.00605    0.00016   -0.03842
 21 Cu   -0.01887    0.00033    0.01971
 22 Cu   -0.00755    0.01866   -0.03628
 23 Cu   -0.00173   -0.00460    0.00169
 24 Cu    0.00141   -0.00718   -0.00290
 25 Cu   -0.00070   -0.00408   -0.00090
 26 Cu   -0.00443   -0.00842   -0.00126
 27 Cu    0.00267   -0.02045    0.00321
 28 Cu    0.00048   -0.01157   -0.00081
 29 Cu    0.00215   -0.01776   -0.00016
 30 Cu   -0.00256   -0.00622    0.05474
 31 Cu    0.00429   -0.00750    0.04413
 32 Cu    0.01412    0.02098   -0.03967
 33 Cu   -0.03552   -0.00470   -0.08253
 34 Cu    0.00066   -0.00069   -0.00061
 35 Cu    0.00174    0.00026    0.00264
 36 Cu    0.00919   -0.02889    0.00378
 37 Cu    0.00333   -0.01019   -0.00107
 38 Cu   -0.00216    0.00500    0.05446
 39 Cu   -0.00039   -0.00388    0.04770
 40 Cu   -0.01197    0.00041   -0.04133
 41 Cu    0.00759   -0.02912   -0.00056
 42 Cu    0.01580    0.06690   -0.05335
 43 Cu   -0.00117   -0.00779    0.00614
 44 Cu   -0.00326   -0.00746   -0.00062
 45 Cu    0.00456   -0.02322   -0.00627
 46 Cu   -0.00074   -0.01514   -0.00076
 47 Cu   -0.00753   -0.02190   -0.00313
 48 H     0.00361    0.00076   -0.00265
 49 H     0.01634    0.00403   -0.00190
 50 H    -0.00044    0.00461   -0.01566
 51 H     0.00122    0.00155   -0.02192
 52 H     0.02568    0.05394    0.02460
 53 H     0.00440    0.00166   -0.00144
 54 H    -0.02262    0.01687   -0.00736
 55 H    -0.00121    0.00866   -0.01479
 56 H    -0.00264   -0.00041   -0.01684
 57 H     0.00146    0.00082    0.00692
 58 H    -0.00282    0.00005   -0.00022
 59 H    -0.00032   -0.00254   -0.00210
 60 H    -0.00240   -0.00967   -0.00989
 61 H    -0.00134   -0.00127   -0.00478
 62 H    -0.00199   -0.00057   -0.00374
 63 H     0.00093   -0.00249   -0.00896
 64 H     0.00194   -0.00239    0.00118
 65 O    -0.01306    0.00162   -0.00593
 66 O     0.00193    0.00010   -0.01471
 67 O     0.00318   -0.00490   -0.00615
 68 O    -0.01067   -0.00213   -0.00383
 69 O    -0.00320    0.00150   -0.00222
 70 O    -0.00354    0.00474    0.00369
 71 O     0.00646   -0.00789    0.00498
 72 O     0.00167   -0.00076   -0.00573

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162700    1.505465   14.194255    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447245    3.723778   14.167139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722052    1.503688   14.201574    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996213    3.724114   14.216825    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289306    4.478037   16.277539    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023615    2.232747   16.291653    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714460    4.470055   16.387136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432688    2.241272   16.313676    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726577    5.934678   14.221921    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016328    8.170789   14.188555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297119    5.946094   14.194010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579919    8.176244   14.183637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581177    6.704295   16.275048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.918882   16.284429    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005534    6.704035   16.288104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295061    1.497162   14.186330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588097    3.724176   14.192844    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145484    4.476650   16.297304    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557083    2.237743   16.271879    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159287    5.944890   14.197091    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444996    8.173308   14.181343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722093    8.931864   16.266551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730090   16.280315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151950    8.932455   16.259929    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285887    1.212478   20.028176    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939459    2.052478   19.186908    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879791    2.051379   21.085028    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927235    4.250152   20.024356    ( 0.0000,  0.0000,  0.0000)
  52 H      2.368242    3.700055   17.227049    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621438    3.563176   20.083440    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040713    4.633487   19.022277    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527833    1.262505   20.925054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257466    3.431201   20.327745    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435079    5.901616   20.774826    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731120    6.648251   20.963100    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802652    8.701583   20.045923    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017541    8.882775   19.053765    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600256    7.819136   20.440172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982306    8.442817   18.961198    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690279    5.596162   20.456387    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608955    7.195127   20.556801    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469818    2.096719   20.017126    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895980    4.211937   19.781416    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096697    8.674446   19.915132    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902473    2.130027   21.247986    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038178    6.774790   21.065401    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822938    8.716881   20.006414    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104924    4.452941   19.990901    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155805    6.409349   20.834474    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:45  -6.70   +inf  -266.407486    2             
iter:   2  13:03:50  -7.18  -4.47  -266.407466    2             
iter:   3  13:04:55  -7.84  -4.61  -266.407461    2             

Converged after 3 iterations.

Dipole moment: (31.344267, 23.490157, -1.099517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.312179
Potential:     +455.491129
External:        +0.000000
XC:            -125.211459
Entropy (-ST):   -0.539471
Local:          +10.894783
--------------------------
Free energy:   -266.677196
Extrapolated:  -266.407461

Fermi level: -3.22776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50752    0.23564
  0   295     -3.39251    0.20964
  0   296     -3.35669    0.19601
  0   297     -3.24591    0.13631

  1   294     -3.64129    0.24606
  1   295     -3.50751    0.23563
  1   296     -3.45882    0.22744
  1   297     -3.33887    0.18808



Forces in eV/Ang:
  0 Cu    0.01374    0.00324    0.04419
  1 Cu   -0.00502   -0.01238    0.04096
  2 Cu   -0.00952    0.00571    0.03918
  3 Cu    0.00167   -0.00512    0.04394
  4 Cu    0.04368   -0.00529   -0.06379
  5 Cu    0.00052    0.02123   -0.05416
  6 Cu   -0.02344    0.05879    0.01084
  7 Cu   -0.02893    0.00931   -0.01319
  8 Cu   -0.00332   -0.00810   -0.00707
  9 Cu    0.00103   -0.00560   -0.00161
 10 Cu    0.00369   -0.00863   -0.00898
 11 Cu    0.00101   -0.00271   -0.00010
 12 Cu    0.00872   -0.00643    0.00626
 13 Cu    0.00230   -0.01180   -0.00091
 14 Cu    0.01387   -0.01867    0.00102
 15 Cu    0.00461   -0.00151   -0.00411
 16 Cu    0.00605    0.01180    0.02842
 17 Cu   -0.00396    0.00421    0.03254
 18 Cu   -0.00233    0.00424    0.05358
 19 Cu    0.00599    0.00995    0.03977
 20 Cu   -0.00661    0.00159   -0.03863
 21 Cu   -0.01940    0.00006    0.01812
 22 Cu   -0.00747    0.01822   -0.03804
 23 Cu   -0.00244   -0.00358    0.00323
 24 Cu    0.00027   -0.00386   -0.00157
 25 Cu   -0.00128   -0.00291   -0.00019
 26 Cu   -0.00420   -0.00522   -0.00032
 27 Cu    0.00435   -0.01922    0.00775
 28 Cu   -0.00114   -0.01116    0.00058
 29 Cu   -0.00031   -0.01554    0.00435
 30 Cu   -0.00260   -0.00697    0.05526
 31 Cu    0.00463   -0.00683    0.04455
 32 Cu    0.01443    0.02125   -0.03773
 33 Cu   -0.03465   -0.00614   -0.08174
 34 Cu   -0.00004   -0.00215    0.00006
 35 Cu    0.00252   -0.00278    0.00312
 36 Cu    0.01068   -0.02702    0.00675
 37 Cu    0.00321   -0.01137   -0.00093
 38 Cu   -0.00201    0.00549    0.05367
 39 Cu   -0.00027   -0.00447    0.04685
 40 Cu   -0.01151    0.00204   -0.04157
 41 Cu    0.00768   -0.02750   -0.00043
 42 Cu    0.01624    0.06613   -0.05448
 43 Cu    0.00011   -0.00714    0.00785
 44 Cu   -0.00227   -0.00465    0.00090
 45 Cu    0.00440   -0.02274   -0.00366
 46 Cu    0.00010   -0.01462    0.00461
 47 Cu   -0.00568   -0.02218   -0.00134
 48 H     0.00401   -0.00033   -0.00289
 49 H     0.01256    0.00361   -0.00804
 50 H    -0.00406    0.00484   -0.01521
 51 H    -0.00067    0.00170   -0.02179
 52 H     0.02591    0.05391    0.02456
 53 H     0.00545    0.00339   -0.00138
 54 H    -0.02223    0.01611   -0.00107
 55 H    -0.00193    0.00768   -0.01531
 56 H    -0.00227   -0.00186   -0.01603
 57 H     0.00182    0.00043    0.00674
 58 H    -0.00275    0.00002   -0.00039
 59 H     0.00062   -0.00268   -0.00212
 60 H    -0.00319   -0.01056   -0.00638
 61 H    -0.00136   -0.00174   -0.00481
 62 H    -0.00200   -0.00105   -0.00489
 63 H     0.00080   -0.00226   -0.00912
 64 H     0.00100   -0.00110    0.00067
 65 O    -0.01172   -0.00345   -0.00646
 66 O     0.00122    0.00026   -0.01537
 67 O     0.00073   -0.00367   -0.00705
 68 O    -0.00893    0.00151   -0.00507
 69 O    -0.00280    0.00220   -0.00272
 70 O    -0.00230    0.00298    0.00255
 71 O     0.00787   -0.00510    0.00478
 72 O     0.00071   -0.00176   -0.00663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162686    1.505432   14.194225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447249    3.723759   14.167130    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722070    1.503653   14.201532    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996223    3.724107   14.216821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289347    4.478010   16.277556    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023626    2.232701   16.291649    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714521    4.469975   16.387130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432703    2.241267   16.313654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726570    5.934659   14.221930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016332    8.170765   14.188545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297117    5.946078   14.194007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579902    8.176214   14.183633    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581194    6.704211   16.275070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.918834   16.284427    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005540    6.703963   16.288111    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295062    1.497155   14.186330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588108    3.724169   14.192855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145527    4.476532   16.297322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557098    2.237697   16.271873    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159286    5.944858   14.197119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444986    8.173282   14.181342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722113    8.931764   16.266528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.730025   16.280322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151924    8.932361   16.259918    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285909    1.212475   20.028169    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939549    2.052497   19.186896    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879789    2.051403   21.084942    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927235    4.250164   20.024245    ( 0.0000,  0.0000,  0.0000)
  52 H      2.368449    3.700215   17.227165    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621464    3.563194   20.083434    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040598    4.633569   19.022244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527828    1.262551   20.924976    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257453    3.431201   20.327653    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435086    5.901618   20.774860    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731107    6.648249   20.963099    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802656    8.701571   20.045915    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017530    8.882721   19.053717    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600250    7.819131   20.440155    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982298    8.442817   18.961187    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690281    5.596150   20.456340    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608961    7.195115   20.556808    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469758    2.096720   20.017085    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895985    4.211942   19.781332    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096706    8.674427   19.915106    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902419    2.130026   21.247943    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038162    6.774798   21.065392    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822923    8.716894   20.006435    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104953    4.452910   19.990933    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155807    6.409342   20.834448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:51  -5.77   +inf  -266.408288    3             
iter:   2  13:09:56  -5.64  -3.78  -266.408019    2             
iter:   3  13:11:01  -6.49  -3.91  -266.407524    2             
iter:   4  13:12:06  -6.94  -4.58  -266.407498    2             
iter:   5  13:13:11  -7.46  -4.84  -266.407511    2             

Converged after 5 iterations.

Dipole moment: (31.343895, 23.500653, -1.099465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.258728
Potential:     +455.442951
External:        +0.000000
XC:            -125.216883
Entropy (-ST):   -0.539472
Local:          +10.894884
--------------------------
Free energy:   -266.677247
Extrapolated:  -266.407511

Fermi level: -3.22750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50716    0.23562
  0   295     -3.39224    0.20963
  0   296     -3.35648    0.19603
  0   297     -3.24566    0.13632

  1   294     -3.64103    0.24606
  1   295     -3.50723    0.23563
  1   296     -3.45855    0.22743
  1   297     -3.33863    0.18809



Forces in eV/Ang:
  0 Cu    0.01376    0.00293    0.04441
  1 Cu   -0.00484   -0.01229    0.04126
  2 Cu   -0.00958    0.00534    0.03955
  3 Cu    0.00161   -0.00495    0.04404
  4 Cu    0.04391   -0.00385   -0.06381
  5 Cu    0.00013    0.02058   -0.05472
  6 Cu   -0.02314    0.06006    0.01124
  7 Cu   -0.02846    0.00910   -0.01386
  8 Cu   -0.00392   -0.00765   -0.00603
  9 Cu    0.00061   -0.00404   -0.00211
 10 Cu    0.00356   -0.00783   -0.00867
 11 Cu    0.00193   -0.00099   -0.00023
 12 Cu    0.00927   -0.00693    0.00434
 13 Cu    0.00421   -0.01117   -0.00137
 14 Cu    0.01485   -0.01909   -0.00115
 15 Cu    0.00271   -0.00105   -0.00414
 16 Cu    0.00616    0.01197    0.02955
 17 Cu   -0.00379    0.00406    0.03374
 18 Cu   -0.00243    0.00460    0.05454
 19 Cu    0.00591    0.00985    0.04076
 20 Cu   -0.00613    0.00020   -0.03808
 21 Cu   -0.01924    0.00036    0.01931
 22 Cu   -0.00721    0.01863   -0.03657
 23 Cu   -0.00225   -0.00428    0.00196
 24 Cu    0.00104   -0.00585   -0.00190
 25 Cu   -0.00073   -0.00371   -0.00043
 26 Cu   -0.00402   -0.00704   -0.00019
 27 Cu    0.00321   -0.01936    0.00493
 28 Cu    0.00041   -0.01079    0.00014
 29 Cu    0.00154   -0.01659    0.00151
 30 Cu   -0.00256   -0.00711    0.05570
 31 Cu    0.00451   -0.00671    0.04502
 32 Cu    0.01434    0.02087   -0.03809
 33 Cu   -0.03516   -0.00469   -0.08164
 34 Cu    0.00072   -0.00128    0.00068
 35 Cu    0.00205   -0.00122    0.00319
 36 Cu    0.00953   -0.02853    0.00524
 37 Cu    0.00327   -0.01114   -0.00039
 38 Cu   -0.00202    0.00585    0.05484
 39 Cu   -0.00038   -0.00463    0.04808
 40 Cu   -0.01162    0.00040   -0.04079
 41 Cu    0.00729   -0.02909   -0.00009
 42 Cu    0.01581    0.06689   -0.05343
 43 Cu   -0.00058   -0.00742    0.00643
 44 Cu   -0.00319   -0.00649    0.00027
 45 Cu    0.00432   -0.02218   -0.00489
 46 Cu   -0.00057   -0.01470    0.00111
 47 Cu   -0.00709   -0.02089   -0.00226
 48 H     0.00214    0.00262   -0.00274
 49 H     0.01095    0.00339   -0.01037
 50 H    -0.00518    0.00506   -0.01487
 51 H     0.00065    0.00150   -0.02178
 52 H     0.02515    0.05299    0.02396
 53 H     0.00332   -0.00032   -0.00115
 54 H    -0.02200    0.01532    0.00109
 55 H    -0.00277    0.00541   -0.01588
 56 H    -0.00250   -0.00102   -0.01632
 57 H     0.00133    0.00092    0.00700
 58 H    -0.00300   -0.00006   -0.00039
 59 H    -0.00119   -0.00252   -0.00201
 60 H    -0.00336   -0.01060   -0.00486
 61 H    -0.00135   -0.00132   -0.00483
 62 H    -0.00215   -0.00094   -0.00519
 63 H     0.00121   -0.00182   -0.00872
 64 H     0.00107   -0.00125    0.00075
 65 O    -0.00510   -0.00209    0.00274
 66 O     0.00197    0.00067   -0.01456
 67 O     0.00250   -0.00400   -0.00510
 68 O    -0.00349    0.00193   -0.00286
 69 O    -0.00250    0.00130   -0.00238
 70 O    -0.00057    0.00510   -0.00244
 71 O     0.00784   -0.00239   -0.00437
 72 O     0.00180   -0.00288   -0.00562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162667    1.505389   14.194187    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447254    3.723735   14.167118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722092    1.503607   14.201478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996235    3.724100   14.216816    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289401    4.477974   16.277578    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023642    2.232642   16.291645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714599    4.469871   16.387123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432720    2.241259   16.313626    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726560    5.934635   14.221942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016339    8.170733   14.188532    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297113    5.946057   14.194004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579880    8.176176   14.183629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581216    6.704104   16.275098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293992    8.918773   16.284426    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005549    6.703872   16.288119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295064    1.497147   14.186330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588120    3.724160   14.192869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145581    4.476380   16.297345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557117    2.237638   16.271866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159285    5.944817   14.197155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444972    8.173248   14.181342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722139    8.931637   16.266500    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433424    6.729942   16.280330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151891    8.932242   16.259905    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285934    1.212475   20.028160    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939656    2.052521   19.186870    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879780    2.051434   21.084832    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927236    4.250181   20.024101    ( 0.0000,  0.0000,  0.0000)
  52 H      2.368715    3.700419   17.227312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621496    3.563212   20.083426    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040451    4.633673   19.022214    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527817    1.262604   20.924873    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257437    3.431199   20.327535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435095    5.901621   20.774904    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731090    6.648247   20.963097    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802658    8.701554   20.045904    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017515    8.882650   19.053662    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600242    7.819125   20.440132    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982286    8.442816   18.961170    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690285    5.596136   20.456281    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608969    7.195101   20.556817    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469693    2.096719   20.017047    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895991    4.211949   19.781223    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096718    8.674404   19.915076    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902360    2.130029   21.247890    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038143    6.774809   21.065381    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822906    8.716913   20.006452    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104991    4.452878   19.990958    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155811    6.409331   20.834416    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:54  -5.82   +inf  -266.408372    2             
iter:   2  13:15:59  -5.58  -3.79  -266.408141    2             
iter:   3  13:17:04  -6.49  -3.89  -266.407584    2             
iter:   4  13:18:09  -7.03  -4.87  -266.407572    2             
iter:   5  13:19:14  -8.11  -5.15  -266.407573    2             

Converged after 5 iterations.

Dipole moment: (31.344264, 23.513577, -1.099294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.235097
Potential:     +455.421289
External:        +0.000000
XC:            -125.218911
Entropy (-ST):   -0.539476
Local:          +10.894883
--------------------------
Free energy:   -266.677311
Extrapolated:  -266.407573

Fermi level: -3.22750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50716    0.23562
  0   295     -3.39225    0.20964
  0   296     -3.35647    0.19602
  0   297     -3.24567    0.13633

  1   294     -3.64101    0.24606
  1   295     -3.50725    0.23563
  1   296     -3.45854    0.22743
  1   297     -3.33862    0.18809



Forces in eV/Ang:
  0 Cu    0.01383    0.00334    0.04405
  1 Cu   -0.00481   -0.01260    0.04094
  2 Cu   -0.00967    0.00576    0.03913
  3 Cu    0.00162   -0.00529    0.04374
  4 Cu    0.04399   -0.00440   -0.06410
  5 Cu    0.00026    0.02080   -0.05506
  6 Cu   -0.02322    0.05959    0.01092
  7 Cu   -0.02847    0.00916   -0.01417
  8 Cu   -0.00341   -0.00740   -0.00632
  9 Cu    0.00074   -0.00446   -0.00216
 10 Cu    0.00343   -0.00776   -0.00860
 11 Cu    0.00169   -0.00131   -0.00037
 12 Cu    0.00908   -0.00659    0.00415
 13 Cu    0.00325   -0.01106   -0.00193
 14 Cu    0.01419   -0.01827   -0.00074
 15 Cu    0.00373   -0.00074   -0.00403
 16 Cu    0.00612    0.01160    0.02920
 17 Cu   -0.00392    0.00438    0.03331
 18 Cu   -0.00232    0.00418    0.05414
 19 Cu    0.00603    0.01014    0.04039
 20 Cu   -0.00631    0.00064   -0.03843
 21 Cu   -0.01913    0.00024    0.01908
 22 Cu   -0.00749    0.01845   -0.03684
 23 Cu   -0.00197   -0.00405    0.00209
 24 Cu    0.00082   -0.00555   -0.00211
 25 Cu   -0.00095   -0.00357   -0.00051
 26 Cu   -0.00413   -0.00681   -0.00066
 27 Cu    0.00338   -0.01949    0.00509
 28 Cu   -0.00027   -0.01136   -0.00050
 29 Cu    0.00115   -0.01628    0.00177
 30 Cu   -0.00255   -0.00676    0.05529
 31 Cu    0.00447   -0.00705    0.04461
 32 Cu    0.01423    0.02097   -0.03846
 33 Cu   -0.03513   -0.00527   -0.08195
 34 Cu    0.00038   -0.00159   -0.00016
 35 Cu    0.00216   -0.00144    0.00292
 36 Cu    0.00997   -0.02682    0.00529
 37 Cu    0.00319   -0.01085   -0.00142
 38 Cu   -0.00210    0.00542    0.05436
 39 Cu   -0.00036   -0.00430    0.04756
 40 Cu   -0.01179    0.00097   -0.04117
 41 Cu    0.00761   -0.02850   -0.00032
 42 Cu    0.01596    0.06656   -0.05371
 43 Cu   -0.00059   -0.00739    0.00656
 44 Cu   -0.00273   -0.00609    0.00015
 45 Cu    0.00406   -0.02190   -0.00513
 46 Cu   -0.00029   -0.01506    0.00181
 47 Cu   -0.00606   -0.02097   -0.00264
 48 H     0.00161    0.00310   -0.00292
 49 H     0.00829    0.00318   -0.01492
 50 H    -0.00780    0.00534   -0.01474
 51 H    -0.00002    0.00148   -0.02194
 52 H     0.02510    0.05234    0.02354
 53 H     0.00317   -0.00067   -0.00097
 54 H    -0.02202    0.01474    0.00560
 55 H    -0.00362    0.00409   -0.01659
 56 H    -0.00234   -0.00169   -0.01613
 57 H     0.00135    0.00088    0.00708
 58 H    -0.00304   -0.00011   -0.00050
 59 H    -0.00130   -0.00258   -0.00191
 60 H    -0.00392   -0.01130   -0.00225
 61 H    -0.00139   -0.00150   -0.00485
 62 H    -0.00224   -0.00125   -0.00601
 63 H     0.00132   -0.00148   -0.00880
 64 H     0.00054   -0.00054    0.00049
 65 O    -0.00238   -0.00381    0.00448
 66 O     0.00189    0.00046   -0.01565
 67 O     0.00153   -0.00336   -0.00485
 68 O    -0.00146    0.00431   -0.00440
 69 O    -0.00213    0.00144   -0.00229
 70 O     0.00015    0.00410   -0.00395
 71 O     0.00734   -0.00035   -0.00616
 72 O     0.00163   -0.00339   -0.00598

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162645    1.505335   14.194141    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447261    3.723705   14.167104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722119    1.503550   14.201413    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996251    3.724089   14.216810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289469    4.477928   16.277606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023661    2.232568   16.291639    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714698    4.469742   16.387113    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432742    2.241249   16.313592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726549    5.934604   14.221957    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016347    8.170693   14.188517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297109    5.946031   14.194000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579854    8.176127   14.183623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581242    6.703970   16.275133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293993    8.918696   16.284423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005561    6.703757   16.288129    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295066    1.497135   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588137    3.724149   14.192887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145650    4.476191   16.297374    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557141    2.237563   16.271858    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159284    5.944766   14.197199    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444955    8.173205   14.181342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722172    8.931479   16.266464    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433424    6.729836   16.280340    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151850    8.932093   16.259888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285962    1.212480   20.028148    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939780    2.052550   19.186818    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879758    2.051475   21.084694    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927236    4.250201   20.023920    ( 0.0000,  0.0000,  0.0000)
  52 H      2.369049    3.700675   17.227496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621532    3.563229   20.083416    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040267    4.633801   19.022194    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527801    1.262663   20.924741    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257416    3.431197   20.327386    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435106    5.901626   20.774960    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731068    6.648244   20.963094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802658    8.701534   20.045891    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017493    8.882559   19.053603    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600232    7.819117   20.440103    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982271    8.442815   18.961146    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690290    5.596120   20.456207    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608977    7.195086   20.556827    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469625    2.096712   20.017016    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896000    4.211958   19.781085    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096732    8.674376   19.915040    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902298    2.130040   21.247823    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038119    6.774821   21.065366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822891    8.716936   20.006463    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105039    4.452846   19.990974    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155816    6.409314   20.834375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:57  -6.23   +inf  -266.407964    2             
iter:   2  13:22:02  -5.97  -3.99  -266.407894    2             
iter:   3  13:23:07  -6.91  -4.07  -266.407657    2             
iter:   4  13:24:12  -7.62  -5.08  -266.407652    2             

Converged after 4 iterations.

Dipole moment: (31.344495, 23.530043, -1.099020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.246415
Potential:     +455.431072
External:        +0.000000
XC:            -125.217456
Entropy (-ST):   -0.539480
Local:          +10.894887
--------------------------
Free energy:   -266.677392
Extrapolated:  -266.407652

Fermi level: -3.22754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50721    0.23562
  0   295     -3.39228    0.20964
  0   296     -3.35651    0.19602
  0   297     -3.24571    0.13633

  1   294     -3.64104    0.24606
  1   295     -3.50732    0.23564
  1   296     -3.45857    0.22743
  1   297     -3.33864    0.18808



Forces in eV/Ang:
  0 Cu    0.01381    0.00339    0.04327
  1 Cu   -0.00476   -0.01270    0.04019
  2 Cu   -0.00966    0.00578    0.03841
  3 Cu    0.00160   -0.00538    0.04294
  4 Cu    0.04407   -0.00411   -0.06483
  5 Cu    0.00015    0.02059   -0.05592
  6 Cu   -0.02312    0.05987    0.01047
  7 Cu   -0.02835    0.00912   -0.01513
  8 Cu   -0.00319   -0.00707   -0.00573
  9 Cu    0.00060   -0.00423   -0.00272
 10 Cu    0.00304   -0.00738   -0.00823
 11 Cu    0.00179   -0.00097   -0.00065
 12 Cu    0.00921   -0.00696    0.00322
 13 Cu    0.00360   -0.01114   -0.00218
 14 Cu    0.01395   -0.01804   -0.00129
 15 Cu    0.00328   -0.00088   -0.00346
 16 Cu    0.00615    0.01146    0.02869
 17 Cu   -0.00382    0.00449    0.03287
 18 Cu   -0.00238    0.00411    0.05358
 19 Cu    0.00597    0.01026    0.03986
 20 Cu   -0.00617    0.00031   -0.03893
 21 Cu   -0.01913    0.00030    0.01886
 22 Cu   -0.00740    0.01857   -0.03699
 23 Cu   -0.00184   -0.00405    0.00128
 24 Cu    0.00088   -0.00593   -0.00243
 25 Cu   -0.00081   -0.00368   -0.00092
 26 Cu   -0.00387   -0.00716   -0.00088
 27 Cu    0.00295   -0.01884    0.00403
 28 Cu    0.00016   -0.01118   -0.00059
 29 Cu    0.00176   -0.01587    0.00076
 30 Cu   -0.00253   -0.00664    0.05460
 31 Cu    0.00444   -0.00716    0.04388
 32 Cu    0.01423    0.02084   -0.03931
 33 Cu   -0.03525   -0.00500   -0.08263
 34 Cu    0.00056   -0.00153   -0.00034
 35 Cu    0.00218   -0.00115    0.00261
 36 Cu    0.00956   -0.02647    0.00480
 37 Cu    0.00328   -0.01104   -0.00141
 38 Cu   -0.00207    0.00536    0.05389
 39 Cu   -0.00040   -0.00422    0.04710
 40 Cu   -0.01181    0.00056   -0.04148
 41 Cu    0.00745   -0.02886   -0.00080
 42 Cu    0.01584    0.06678   -0.05394
 43 Cu   -0.00079   -0.00724    0.00554
 44 Cu   -0.00291   -0.00639   -0.00030
 45 Cu    0.00366   -0.02090   -0.00532
 46 Cu   -0.00044   -0.01456    0.00077
 47 Cu   -0.00597   -0.01974   -0.00284
 48 H     0.00052    0.00466   -0.00292
 49 H     0.00678    0.00306   -0.01792
 50 H    -0.00936    0.00565   -0.01483
 51 H     0.00020    0.00137   -0.02234
 52 H     0.02486    0.05135    0.02314
 53 H     0.00220   -0.00257   -0.00078
 54 H    -0.02236    0.01439    0.00847
 55 H    -0.00441    0.00265   -0.01740
 56 H    -0.00233   -0.00173   -0.01636
 57 H     0.00114    0.00112    0.00736
 58 H    -0.00320   -0.00018   -0.00058
 59 H    -0.00223   -0.00254   -0.00186
 60 H    -0.00427   -0.01183   -0.00066
 61 H    -0.00136   -0.00132   -0.00493
 62 H    -0.00235   -0.00132   -0.00650
 63 H     0.00163   -0.00104   -0.00876
 64 H     0.00039   -0.00039    0.00044
 65 O     0.00231   -0.00376    0.00897
 66 O     0.00190    0.00003   -0.01645
 67 O     0.00197   -0.00326   -0.00377
 68 O     0.00156    0.00601   -0.00518
 69 O    -0.00156    0.00083   -0.00178
 70 O     0.00107    0.00407   -0.00691
 71 O     0.00641    0.00191   -0.01065
 72 O     0.00221   -0.00382   -0.00582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162619    1.505270   14.194087    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447268    3.723667   14.167086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722152    1.503481   14.201334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996271    3.724077   14.216803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289553    4.477870   16.277639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023685    2.232475   16.291631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714819    4.469585   16.387101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432770    2.241236   16.313552    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726535    5.934566   14.221974    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016356    8.170644   14.188497    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297104    5.945998   14.193995    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579821    8.176066   14.183617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581274    6.703805   16.275175    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293994    8.918600   16.284420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005576    6.703615   16.288140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295068    1.497121   14.186333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588157    3.724134   14.192909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145734    4.475959   16.297410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557171    2.237470   16.271847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159282    5.944702   14.197252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444933    8.173152   14.181342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722210    8.931286   16.266419    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433425    6.729706   16.280352    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151800    8.931913   16.259867    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285991    1.212493   20.028133    ( 0.0000,  0.0000,  0.0000)
  49 H      6.939921    2.052585   19.186734    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879721    2.051527   21.084524    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927235    4.250225   20.023695    ( 0.0000,  0.0000,  0.0000)
  52 H      2.369459    3.700988   17.227722    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621573    3.563242   20.083406    ( 0.0000,  0.0000,  0.0000)
  54 H      1.040039    4.633956   19.022189    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527776    1.262729   20.924574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257391    3.431192   20.327202    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435118    5.901632   20.775030    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731041    6.648240   20.963091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802654    8.701509   20.045875    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017464    8.882443   19.053543    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600220    7.819108   20.440067    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982252    8.442812   18.961113    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690298    5.596103   20.456116    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608985    7.195070   20.556838    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469563    2.096701   20.016998    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896011    4.211969   19.780913    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096750    8.674344   19.914999    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902238    2.130064   21.247739    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038093    6.774834   21.065350    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822877    8.716965   20.006462    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105096    4.452819   19.990972    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155824    6.409289   20.834325    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:08  -6.52   +inf  -266.407850    2             
iter:   2  13:29:13  -6.69  -4.34  -266.407789    2             
iter:   3  13:30:17  -7.58  -4.41  -266.407757    2             

Converged after 3 iterations.

Dipole moment: (31.344629, 23.549523, -1.099119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.226767
Potential:     +455.412782
External:        +0.000000
XC:            -125.218923
Entropy (-ST):   -0.539470
Local:          +10.894886
--------------------------
Free energy:   -266.677492
Extrapolated:  -266.407757

Fermi level: -3.22744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50706    0.23562
  0   295     -3.39216    0.20963
  0   296     -3.35644    0.19604
  0   297     -3.24562    0.13633

  1   294     -3.64089    0.24606
  1   295     -3.50723    0.23564
  1   296     -3.45845    0.22743
  1   297     -3.33856    0.18809



Forces in eV/Ang:
  0 Cu    0.01416    0.00438    0.04381
  1 Cu   -0.00466   -0.01350    0.04091
  2 Cu   -0.00989    0.00678    0.03890
  3 Cu    0.00171   -0.00618    0.04356
  4 Cu    0.04448   -0.00501   -0.06453
  5 Cu    0.00051    0.02091   -0.05621
  6 Cu   -0.02336    0.05902    0.01082
  7 Cu   -0.02816    0.00926   -0.01498
  8 Cu   -0.00306   -0.00643   -0.00662
  9 Cu    0.00113   -0.00332   -0.00230
 10 Cu    0.00357   -0.00680   -0.00871
 11 Cu    0.00182   -0.00043   -0.00037
 12 Cu    0.00833   -0.00554    0.00343
 13 Cu    0.00348   -0.00931   -0.00299
 14 Cu    0.01403   -0.01548   -0.00066
 15 Cu    0.00446    0.00111   -0.00332
 16 Cu    0.00601    0.01065    0.02946
 17 Cu   -0.00424    0.00526    0.03346
 18 Cu   -0.00202    0.00313    0.05429
 19 Cu    0.00625    0.01100    0.04065
 20 Cu   -0.00661    0.00110   -0.03851
 21 Cu   -0.01892    0.00007    0.01982
 22 Cu   -0.00796    0.01822   -0.03610
 23 Cu   -0.00116   -0.00413    0.00231
 24 Cu    0.00098   -0.00655   -0.00267
 25 Cu   -0.00140   -0.00391    0.00020
 26 Cu   -0.00451   -0.00778   -0.00132
 27 Cu    0.00258   -0.02011    0.00454
 28 Cu   -0.00057   -0.01274   -0.00140
 29 Cu    0.00150   -0.01705    0.00131
 30 Cu   -0.00265   -0.00576    0.05516
 31 Cu    0.00424   -0.00793    0.04443
 32 Cu    0.01370    0.02107   -0.03936
 33 Cu   -0.03538   -0.00589   -0.08245
 34 Cu   -0.00002   -0.00159   -0.00168
 35 Cu    0.00159   -0.00055    0.00262
 36 Cu    0.00962   -0.02296    0.00497
 37 Cu    0.00208   -0.00931   -0.00262
 38 Cu   -0.00230    0.00435    0.05441
 39 Cu   -0.00026   -0.00341    0.04766
 40 Cu   -0.01215    0.00145   -0.04103
 41 Cu    0.00819   -0.02788   -0.00024
 42 Cu    0.01616    0.06624   -0.05303
 43 Cu   -0.00086   -0.00739    0.00652
 44 Cu   -0.00215   -0.00717   -0.00060
 45 Cu    0.00411   -0.02180   -0.00578
 46 Cu    0.00024   -0.01675    0.00181
 47 Cu   -0.00555   -0.02100   -0.00350
 48 H     0.00043    0.00454   -0.00284
 49 H     0.00519    0.00299   -0.02121
 50 H    -0.01134    0.00603   -0.01490
 51 H    -0.00074    0.00143   -0.02280
 52 H     0.02496    0.05103    0.02261
 53 H     0.00254   -0.00211   -0.00079
 54 H    -0.02277    0.01439    0.01178
 55 H    -0.00493    0.00217   -0.01802
 56 H    -0.00208   -0.00251   -0.01623
 57 H     0.00126    0.00092    0.00739
 58 H    -0.00316   -0.00030   -0.00077
 59 H    -0.00198   -0.00265   -0.00183
 60 H    -0.00463   -0.01268    0.00116
 61 H    -0.00140   -0.00162   -0.00493
 62 H    -0.00246   -0.00173   -0.00710
 63 H     0.00171   -0.00083   -0.00907
 64 H    -0.00011    0.00021    0.00013
 65 O     0.00573   -0.00611    0.01034
 66 O     0.00157   -0.00044   -0.01784
 67 O     0.00094   -0.00281   -0.00349
 68 O     0.00357    0.00916   -0.00729
 69 O    -0.00088    0.00086   -0.00179
 70 O     0.00207    0.00250   -0.00828
 71 O     0.00581    0.00470   -0.01226
 72 O     0.00192   -0.00433   -0.00649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162587    1.505192   14.194020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447279    3.723623   14.167065    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722192    1.503398   14.201238    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996296    3.724063   14.216794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289654    4.477801   16.277678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023714    2.232366   16.291620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714967    4.469399   16.387087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432805    2.241224   16.313505    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726520    5.934520   14.221996    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016368    8.170582   14.188473    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297098    5.945958   14.193990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579781    8.175991   14.183608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581312    6.703604   16.275226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293994    8.918481   16.284415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005595    6.703442   16.288154    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295071    1.497104   14.186332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588181    3.724118   14.192936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145837    4.475685   16.297453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557206    2.237360   16.271831    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159279    5.944625   14.197317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444908    8.173085   14.181340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722257    8.931051   16.266363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433426    6.729544   16.280367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151740    8.931692   16.259839    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286022    1.212515   20.028114    ( 0.0000,  0.0000,  0.0000)
  49 H      6.940078    2.052626   19.186607    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879660    2.051591   21.084319    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927233    4.250255   20.023419    ( 0.0000,  0.0000,  0.0000)
  52 H      2.369956    3.701368   17.227994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621620    3.563252   20.083395    ( 0.0000,  0.0000,  0.0000)
  54 H      1.039760    4.634142   19.022208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527741    1.262799   20.924366    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257361    3.431185   20.326979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435133    5.901640   20.775116    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731007    6.648234   20.963086    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802647    8.701479   20.045856    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017426    8.882298   19.053484    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600205    7.819096   20.440023    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982228    8.442807   18.961068    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690309    5.596083   20.456004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608993    7.195053   20.556851    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469513    2.096678   20.016999    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896024    4.211981   19.780698    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096769    8.674306   19.914954    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902183    2.130107   21.247631    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038063    6.774849   21.065330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822866    8.716998   20.006446    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105164    4.452801   19.990946    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155834    6.409254   20.834263    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:58  -5.94   +inf  -266.407993    2             
iter:   2  13:34:03  -7.04  -4.41  -266.407904    2             
iter:   3  13:35:08  -6.96  -4.64  -266.407874    2             
iter:   4  13:36:13  -7.34  -4.80  -266.407872    2             
iter:   5  13:37:18  -8.19  -5.08  -266.407867    2             

Converged after 5 iterations.

Dipole moment: (31.345513, 23.574697, -1.099140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.247953
Potential:     +455.431362
External:        +0.000000
XC:            -125.216527
Entropy (-ST):   -0.539483
Local:          +10.894992
--------------------------
Free energy:   -266.677608
Extrapolated:  -266.407867

Fermi level: -3.22763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50732    0.23563
  0   295     -3.39237    0.20964
  0   296     -3.35658    0.19602
  0   297     -3.24581    0.13634

  1   294     -3.64110    0.24606
  1   295     -3.50749    0.23565
  1   296     -3.45865    0.22743
  1   297     -3.33873    0.18808



Forces in eV/Ang:
  0 Cu    0.01391    0.00389    0.04313
  1 Cu   -0.00471   -0.01317    0.04011
  2 Cu   -0.00975    0.00626    0.03830
  3 Cu    0.00160   -0.00585    0.04280
  4 Cu    0.04424   -0.00446   -0.06502
  5 Cu    0.00015    0.02049   -0.05640
  6 Cu   -0.02308    0.05948    0.01052
  7 Cu   -0.02811    0.00911   -0.01563
  8 Cu   -0.00253   -0.00686   -0.00444
  9 Cu    0.00082   -0.00447   -0.00212
 10 Cu    0.00263   -0.00704   -0.00667
 11 Cu    0.00188   -0.00118   -0.00017
 12 Cu    0.00891   -0.00725    0.00330
 13 Cu    0.00346   -0.01128   -0.00216
 14 Cu    0.01419   -0.01663   -0.00132
 15 Cu    0.00326   -0.00095   -0.00224
 16 Cu    0.00612    0.01101    0.02870
 17 Cu   -0.00392    0.00495    0.03285
 18 Cu   -0.00229    0.00363    0.05356
 19 Cu    0.00605    0.01071    0.03985
 20 Cu   -0.00622    0.00061   -0.03902
 21 Cu   -0.01910    0.00020    0.01910
 22 Cu   -0.00747    0.01843   -0.03653
 23 Cu   -0.00152   -0.00399    0.00149
 24 Cu    0.00079   -0.00601   -0.00194
 25 Cu   -0.00089   -0.00377   -0.00027
 26 Cu   -0.00373   -0.00729   -0.00049
 27 Cu    0.00259   -0.01840    0.00415
 28 Cu    0.00009   -0.01150   -0.00035
 29 Cu    0.00200   -0.01551    0.00097
 30 Cu   -0.00254   -0.00618    0.05448
 31 Cu    0.00439   -0.00763    0.04376
 32 Cu    0.01400    0.02080   -0.03967
 33 Cu   -0.03540   -0.00537   -0.08281
 34 Cu    0.00045   -0.00183   -0.00029
 35 Cu    0.00192   -0.00135    0.00274
 36 Cu    0.00980   -0.02519    0.00563
 37 Cu    0.00338   -0.01111   -0.00115
 38 Cu   -0.00214    0.00487    0.05385
 39 Cu   -0.00039   -0.00375    0.04709
 40 Cu   -0.01192    0.00076   -0.04125
 41 Cu    0.00753   -0.02853   -0.00073
 42 Cu    0.01582    0.06671   -0.05351
 43 Cu   -0.00086   -0.00701    0.00550
 44 Cu   -0.00271   -0.00645    0.00007
 45 Cu    0.00300   -0.01949   -0.00489
 46 Cu   -0.00014   -0.01469    0.00121
 47 Cu   -0.00495   -0.01845   -0.00252
 48 H    -0.00022    0.00532   -0.00257
 49 H     0.00521    0.00277   -0.02082
 50 H    -0.01100    0.00604   -0.01445
 51 H    -0.00010    0.00129   -0.02245
 52 H     0.02350    0.04892    0.02143
 53 H     0.00178   -0.00361   -0.00078
 54 H    -0.02238    0.01390    0.01178
 55 H    -0.00509    0.00162   -0.01770
 56 H    -0.00218   -0.00207   -0.01589
 57 H     0.00104    0.00096    0.00743
 58 H    -0.00303   -0.00042   -0.00080
 59 H    -0.00262   -0.00242   -0.00184
 60 H    -0.00445   -0.01231    0.00098
 61 H    -0.00132   -0.00132   -0.00491
 62 H    -0.00241   -0.00155   -0.00714
 63 H     0.00184   -0.00061   -0.00868
 64 H    -0.00011    0.00012    0.00020
 65 O     0.00808   -0.00549    0.01419
 66 O     0.00218    0.00073   -0.01523
 67 O     0.00165   -0.00273   -0.00291
 68 O     0.00619    0.00818   -0.00414
 69 O    -0.00116    0.00067   -0.00150
 70 O     0.00307    0.00392   -0.01039
 71 O     0.00655    0.00574   -0.01654
 72 O     0.00214   -0.00541   -0.00528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162551    1.505099   14.193945    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447291    3.723569   14.167039    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722238    1.503299   14.201127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996326    3.724046   14.216785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289777    4.477715   16.277724    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023750    2.232231   16.291606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715147    4.469176   16.387070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432847    2.241209   16.313453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726503    5.934464   14.222020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016383    8.170506   14.188444    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297089    5.945908   14.193985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579734    8.175898   14.183598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581357    6.703361   16.275286    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293996    8.918335   16.284408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005620    6.703234   16.288169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295074    1.497082   14.186331    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588210    3.724098   14.192968    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145962    4.475356   16.297508    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557248    2.237224   16.271813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159275    5.944532   14.197393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444878    8.173003   14.181339    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722311    8.930772   16.266296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433429    6.729347   16.280385    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151671    8.931431   16.259805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286053    1.212549   20.028091    ( 0.0000,  0.0000,  0.0000)
  49 H      6.940255    2.052674   19.186428    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879574    2.051672   21.084070    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927230    4.250290   20.023084    ( 0.0000,  0.0000,  0.0000)
  52 H      2.370556    3.701821   17.228320    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621672    3.563254   20.083381    ( 0.0000,  0.0000,  0.0000)
  54 H      1.039421    4.634363   19.022255    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527692    1.262875   20.924109    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257326    3.431174   20.326709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435149    5.901650   20.775222    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730965    6.648227   20.963079    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802634    8.701442   20.045833    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017377    8.882119   19.053425    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600187    7.819082   20.439969    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982198    8.442800   18.961008    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690324    5.596063   20.455869    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608999    7.195035   20.556866    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469482    2.096644   20.017030    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896041    4.211996   19.780439    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096792    8.674263   19.914903    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902139    2.130171   21.247502    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038030    6.774866   21.065308    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822863    8.717038   20.006405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105246    4.452798   19.990882    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155848    6.409206   20.834190    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:04  -6.43   +inf  -266.408065    2             
iter:   2  13:40:09  -7.59  -4.60  -266.408030    2             
iter:   3  13:41:14  -7.69  -4.83  -266.408012    2             

Converged after 3 iterations.

Dipole moment: (31.346611, 23.603363, -1.098886) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.254244
Potential:     +455.436256
External:        +0.000000
XC:            -125.215240
Entropy (-ST):   -0.539477
Local:          +10.894954
--------------------------
Free energy:   -266.677751
Extrapolated:  -266.408012

Fermi level: -3.22755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50723    0.23562
  0   295     -3.39229    0.20964
  0   296     -3.35651    0.19602
  0   297     -3.24574    0.13634

  1   294     -3.64102    0.24606
  1   295     -3.50746    0.23566
  1   296     -3.45857    0.22743
  1   297     -3.33864    0.18807



Forces in eV/Ang:
  0 Cu    0.01389    0.00356    0.04312
  1 Cu   -0.00477   -0.01282    0.04013
  2 Cu   -0.00972    0.00596    0.03824
  3 Cu    0.00162   -0.00551    0.04287
  4 Cu    0.04419   -0.00465   -0.06533
  5 Cu    0.00033    0.02058   -0.05649
  6 Cu   -0.02314    0.05938    0.01046
  7 Cu   -0.02821    0.00900   -0.01553
  8 Cu   -0.00226   -0.00612   -0.00510
  9 Cu    0.00080   -0.00449   -0.00272
 10 Cu    0.00262   -0.00655   -0.00716
 11 Cu    0.00153   -0.00158   -0.00047
 12 Cu    0.00844   -0.00723    0.00327
 13 Cu    0.00336   -0.01025   -0.00268
 14 Cu    0.01313   -0.01477    0.00001
 15 Cu    0.00469    0.00001   -0.00165
 16 Cu    0.00607    0.01135    0.02826
 17 Cu   -0.00398    0.00464    0.03242
 18 Cu   -0.00227    0.00391    0.05323
 19 Cu    0.00607    0.01037    0.03951
 20 Cu   -0.00649    0.00063   -0.03956
 21 Cu   -0.01916    0.00025    0.01843
 22 Cu   -0.00761    0.01836   -0.03714
 23 Cu   -0.00134   -0.00370    0.00106
 24 Cu    0.00058   -0.00544   -0.00264
 25 Cu   -0.00116   -0.00359   -0.00057
 26 Cu   -0.00367   -0.00668   -0.00123
 27 Cu    0.00264   -0.01804    0.00443
 28 Cu   -0.00018   -0.01179   -0.00110
 29 Cu    0.00178   -0.01504    0.00126
 30 Cu   -0.00254   -0.00656    0.05449
 31 Cu    0.00443   -0.00730    0.04365
 32 Cu    0.01396    0.02075   -0.03957
 33 Cu   -0.03523   -0.00557   -0.08308
 34 Cu    0.00025   -0.00226   -0.00141
 35 Cu    0.00221   -0.00175    0.00238
 36 Cu    0.00953   -0.02104    0.00534
 37 Cu    0.00202   -0.01048   -0.00265
 38 Cu   -0.00211    0.00515    0.05344
 39 Cu   -0.00034   -0.00406    0.04662
 40 Cu   -0.01198    0.00092   -0.04165
 41 Cu    0.00779   -0.02827   -0.00107
 42 Cu    0.01597    0.06646   -0.05409
 43 Cu   -0.00071   -0.00690    0.00508
 44 Cu   -0.00219   -0.00628   -0.00087
 45 Cu    0.00303   -0.01882   -0.00532
 46 Cu    0.00010   -0.01571    0.00210
 47 Cu   -0.00452   -0.01812   -0.00323
 48 H     0.00050    0.00420   -0.00234
 49 H     0.00687    0.00300   -0.02003
 50 H    -0.01060    0.00651   -0.01539
 51 H    -0.00100    0.00128   -0.02367
 52 H     0.02390    0.04783    0.02099
 53 H     0.00273   -0.00216   -0.00112
 54 H    -0.02373    0.01509    0.01107
 55 H    -0.00486    0.00308   -0.01831
 56 H    -0.00179   -0.00300   -0.01634
 57 H     0.00123    0.00068    0.00747
 58 H    -0.00282   -0.00057   -0.00105
 59 H    -0.00190   -0.00255   -0.00207
 60 H    -0.00435   -0.01302    0.00007
 61 H    -0.00128   -0.00153   -0.00499
 62 H    -0.00246   -0.00176   -0.00707
 63 H     0.00199   -0.00050   -0.00935
 64 H    -0.00016    0.00014   -0.00000
 65 O     0.01134   -0.00615    0.01214
 66 O     0.00143   -0.00157   -0.01998
 67 O     0.00091   -0.00280   -0.00279
 68 O     0.00597    0.01181   -0.01037
 69 O    -0.00020    0.00034   -0.00074
 70 O     0.00308    0.00080   -0.01048
 71 O     0.00322    0.00817   -0.01522
 72 O     0.00236   -0.00470   -0.00652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162510    1.504988   14.193856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447306    3.723502   14.167006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722293    1.503181   14.200996    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996361    3.724023   14.216773    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289924    4.477608   16.277779    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023793    2.232069   16.291587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715362    4.468913   16.387051    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432902    2.241192   16.313395    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726482    5.934397   14.222048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016399    8.170415   14.188408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297079    5.945849   14.193979    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579677    8.175787   14.183585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581409    6.703069   16.275358    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293998    8.918158   16.284399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005652    6.702983   16.288187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295077    1.497053   14.186327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588245    3.724072   14.193006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146113    4.474970   16.297575    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557296    2.237059   16.271787    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159270    5.944420   14.197483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444842    8.172904   14.181335    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722374    8.930441   16.266214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433432    6.729107   16.280409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151591    8.931120   16.259763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286087    1.212596   20.028065    ( 0.0000,  0.0000,  0.0000)
  49 H      6.940461    2.052732   19.186190    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879458    2.051773   21.083768    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927223    4.250332   20.022673    ( 0.0000,  0.0000,  0.0000)
  52 H      2.371276    3.702367   17.228709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621732    3.563251   20.083365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.039007    4.634631   19.022333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527629    1.262962   20.923793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257284    3.431156   20.326382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435169    5.901662   20.775352    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730915    6.648217   20.963069    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802615    8.701397   20.045805    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017315    8.881897   19.053365    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600165    7.819064   20.439903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982161    8.442789   18.960932    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690344    5.596041   20.455705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609005    7.195017   20.556882    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469483    2.096594   20.017092    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896061    4.212010   19.780113    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096817    8.674213   19.914848    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902110    2.130270   21.247332    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037995    6.774884   21.065285    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822867    8.717078   20.006336    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105336    4.452819   19.990777    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155867    6.409143   20.834099    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:54  -6.05   +inf  -266.408535    2             
iter:   2  13:44:59  -5.99  -3.99  -266.408364    2             
iter:   3  13:46:04  -6.93  -4.07  -266.408184    2             
iter:   4  13:47:08  -7.74  -4.98  -266.408177    2             

Converged after 4 iterations.

Dipole moment: (31.347638, 23.639293, -1.099172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.252504
Potential:     +455.434187
External:        +0.000000
XC:            -125.215094
Entropy (-ST):   -0.539481
Local:          +10.894974
--------------------------
Free energy:   -266.677918
Extrapolated:  -266.408177

Fermi level: -3.22758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50727    0.23563
  0   295     -3.39233    0.20964
  0   296     -3.35653    0.19601
  0   297     -3.24579    0.13635

  1   294     -3.64106    0.24606
  1   295     -3.50755    0.23566
  1   296     -3.45860    0.22743
  1   297     -3.33868    0.18808



Forces in eV/Ang:
  0 Cu    0.01383    0.00343    0.04315
  1 Cu   -0.00469   -0.01273    0.04018
  2 Cu   -0.00974    0.00578    0.03839
  3 Cu    0.00155   -0.00543    0.04283
  4 Cu    0.04423   -0.00397   -0.06514
  5 Cu    0.00002    0.02008   -0.05630
  6 Cu   -0.02289    0.05998    0.01078
  7 Cu   -0.02795    0.00884   -0.01577
  8 Cu   -0.00143   -0.00617   -0.00188
  9 Cu    0.00064   -0.00505   -0.00177
 10 Cu    0.00158   -0.00637   -0.00402
 11 Cu    0.00172   -0.00176   -0.00007
 12 Cu    0.00881   -0.00856    0.00252
 13 Cu    0.00314   -0.01205   -0.00222
 14 Cu    0.01309   -0.01532   -0.00137
 15 Cu    0.00323   -0.00206   -0.00042
 16 Cu    0.00615    0.01141    0.02876
 17 Cu   -0.00383    0.00457    0.03295
 18 Cu   -0.00235    0.00409    0.05363
 19 Cu    0.00602    0.01031    0.03986
 20 Cu   -0.00614   -0.00003   -0.03931
 21 Cu   -0.01919    0.00031    0.01886
 22 Cu   -0.00730    0.01852   -0.03642
 23 Cu   -0.00137   -0.00362    0.00038
 24 Cu    0.00038   -0.00549   -0.00139
 25 Cu   -0.00080   -0.00373   -0.00062
 26 Cu   -0.00288   -0.00680   -0.00004
 27 Cu    0.00230   -0.01613    0.00340
 28 Cu    0.00033   -0.01066   -0.00019
 29 Cu    0.00240   -0.01340    0.00034
 30 Cu   -0.00246   -0.00661    0.05457
 31 Cu    0.00442   -0.00724    0.04380
 32 Cu    0.01402    0.02043   -0.03950
 33 Cu   -0.03544   -0.00492   -0.08283
 34 Cu    0.00055   -0.00232    0.00024
 35 Cu    0.00223   -0.00198    0.00265
 36 Cu    0.00937   -0.02275    0.00524
 37 Cu    0.00368   -0.01176   -0.00111
 38 Cu   -0.00210    0.00534    0.05399
 39 Cu   -0.00045   -0.00415    0.04721
 40 Cu   -0.01191    0.00001   -0.04106
 41 Cu    0.00731   -0.02909   -0.00083
 42 Cu    0.01566    0.06691   -0.05352
 43 Cu   -0.00086   -0.00643    0.00405
 44 Cu   -0.00262   -0.00597    0.00045
 45 Cu    0.00160   -0.01604   -0.00454
 46 Cu   -0.00008   -0.01340    0.00103
 47 Cu   -0.00337   -0.01494   -0.00229
 48 H     0.00104    0.00330   -0.00187
 49 H     0.01077    0.00323   -0.01457
 50 H    -0.00727    0.00646   -0.01582
 51 H    -0.00023    0.00114   -0.02399
 52 H     0.02254    0.04546    0.01957
 53 H     0.00305   -0.00210   -0.00140
 54 H    -0.02447    0.01599    0.00607
 55 H    -0.00408    0.00503   -0.01761
 56 H    -0.00191   -0.00242   -0.01651
 57 H     0.00118    0.00048    0.00759
 58 H    -0.00243   -0.00071   -0.00107
 59 H    -0.00177   -0.00232   -0.00222
 60 H    -0.00362   -0.01251   -0.00331
 61 H    -0.00117   -0.00126   -0.00495
 62 H    -0.00234   -0.00138   -0.00632
 63 H     0.00200   -0.00064   -0.00936
 64 H     0.00027   -0.00059    0.00029
 65 O     0.01004   -0.00369    0.00987
 66 O     0.00166   -0.00103   -0.01792
 67 O     0.00176   -0.00303   -0.00317
 68 O     0.00417    0.00915   -0.00883
 69 O    -0.00061    0.00026    0.00001
 70 O     0.00241    0.00115   -0.00913
 71 O     0.00233    0.00657   -0.01338
 72 O     0.00234   -0.00451   -0.00529

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162465    1.504855   14.193761    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447325    3.723416   14.166969    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722354    1.503039   14.200850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996405    3.723993   14.216760    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290105    4.477469   16.277842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023845    2.231864   16.291563    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715625    4.468596   16.387026    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432967    2.241166   16.313335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726458    5.934317   14.222077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016418    8.170304   14.188367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297066    5.945775   14.193970    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579611    8.175651   14.183572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581472    6.702720   16.275443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294002    8.917942   16.284390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005694    6.702685   16.288206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295083    1.497016   14.186325    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588289    3.724037   14.193053    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146298    4.474504   16.297658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557359    2.236852   16.271758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159263    5.944285   14.197586    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444798    8.172784   14.181333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722444    8.930050   16.266116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433437    6.728816   16.280436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151501    8.930756   16.259713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286126    1.212655   20.028034    ( 0.0000,  0.0000,  0.0000)
  49 H      6.940716    2.052803   19.185894    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879313    2.051901   21.083395    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927215    4.250383   20.022162    ( 0.0000,  0.0000,  0.0000)
  52 H      2.372150    3.703023   17.229175    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621806    3.563242   20.083345    ( 0.0000,  0.0000,  0.0000)
  54 H      1.038492    4.634963   19.022436    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527549    1.263069   20.923401    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257233    3.431133   20.325979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435193    5.901676   20.775512    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730854    6.648204   20.963055    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802591    8.701343   20.045770    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017240    8.881621   19.053292    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600139    7.819043   20.439821    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982115    8.442776   18.960836    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690371    5.596016   20.455501    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609011    7.194995   20.556901    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469520    2.096532   20.017187    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896086    4.212024   19.779708    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096849    8.674153   19.914784    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902092    2.130405   21.247113    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037956    6.774903   21.065262    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822880    8.717121   20.006235    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105434    4.452864   19.990625    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155893    6.409061   20.833990    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:50  -6.09   +inf  -266.408479    2             
iter:   2  13:51:55  -6.67  -4.27  -266.408442    2             
iter:   3  13:53:00  -7.51  -4.36  -266.408388    2             

Converged after 3 iterations.

Dipole moment: (31.348551, 23.679770, -1.098921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.266805
Potential:     +455.446106
External:        +0.000000
XC:            -125.212846
Entropy (-ST):   -0.539457
Local:          +10.894885
--------------------------
Free energy:   -266.678117
Extrapolated:  -266.408388

Fermi level: -3.22726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50681    0.23561
  0   295     -3.39197    0.20962
  0   296     -3.35627    0.19604
  0   297     -3.24547    0.13635

  1   294     -3.64067    0.24606
  1   295     -3.50725    0.23567
  1   296     -3.45823    0.22742
  1   297     -3.33837    0.18808



Forces in eV/Ang:
  0 Cu    0.01409    0.00431    0.04421
  1 Cu   -0.00479   -0.01348    0.04148
  2 Cu   -0.00979    0.00670    0.03933
  3 Cu    0.00172   -0.00616    0.04403
  4 Cu    0.04456   -0.00520   -0.06526
  5 Cu    0.00063    0.02047   -0.05707
  6 Cu   -0.02323    0.05871    0.01112
  7 Cu   -0.02791    0.00890   -0.01571
  8 Cu   -0.00185   -0.00488   -0.00571
  9 Cu    0.00137   -0.00294   -0.00296
 10 Cu    0.00281   -0.00519   -0.00724
 11 Cu    0.00168   -0.00078   -0.00038
 12 Cu    0.00713   -0.00593    0.00313
 13 Cu    0.00401   -0.00744   -0.00385
 14 Cu    0.01338   -0.01000    0.00075
 15 Cu    0.00593    0.00280   -0.00042
 16 Cu    0.00593    0.01078    0.02954
 17 Cu   -0.00419    0.00525    0.03358
 18 Cu   -0.00211    0.00323    0.05453
 19 Cu    0.00614    0.01093    0.04086
 20 Cu   -0.00693    0.00098   -0.03913
 21 Cu   -0.01919    0.00016    0.01956
 22 Cu   -0.00790    0.01811   -0.03576
 23 Cu   -0.00048   -0.00380    0.00114
 24 Cu    0.00076   -0.00643   -0.00338
 25 Cu   -0.00171   -0.00395    0.00044
 26 Cu   -0.00401   -0.00763   -0.00208
 27 Cu    0.00165   -0.01880    0.00447
 28 Cu   -0.00050   -0.01369   -0.00223
 29 Cu    0.00221   -0.01618    0.00147
 30 Cu   -0.00267   -0.00586    0.05575
 31 Cu    0.00437   -0.00794    0.04477
 32 Cu    0.01341    0.02067   -0.03955
 33 Cu   -0.03533   -0.00612   -0.08295
 34 Cu   -0.00016   -0.00246   -0.00335
 35 Cu    0.00149   -0.00103    0.00188
 36 Cu    0.00903   -0.01462    0.00556
 37 Cu   -0.00005   -0.00821   -0.00420
 38 Cu   -0.00213    0.00443    0.05457
 39 Cu   -0.00020   -0.00347    0.04786
 40 Cu   -0.01221    0.00114   -0.04081
 41 Cu    0.00831   -0.02780   -0.00043
 42 Cu    0.01619    0.06614   -0.05285
 43 Cu   -0.00076   -0.00681    0.00485
 44 Cu   -0.00142   -0.00778   -0.00224
 45 Cu    0.00321   -0.01835   -0.00607
 46 Cu    0.00089   -0.01850    0.00285
 47 Cu   -0.00388   -0.01807   -0.00434
 48 H     0.00342   -0.00033   -0.00118
 49 H     0.01555    0.00391   -0.00907
 50 H    -0.00426    0.00690   -0.01714
 51 H    -0.00163    0.00133   -0.02553
 52 H     0.02286    0.04467    0.01876
 53 H     0.00551    0.00210   -0.00222
 54 H    -0.02639    0.01843    0.00100
 55 H    -0.00274    0.00919   -0.01736
 56 H    -0.00131   -0.00356   -0.01685
 57 H     0.00165   -0.00034    0.00728
 58 H    -0.00173   -0.00101   -0.00146
 59 H     0.00027   -0.00262   -0.00257
 60 H    -0.00291   -0.01318   -0.00672
 61 H    -0.00106   -0.00175   -0.00499
 62 H    -0.00229   -0.00177   -0.00533
 63 H     0.00196   -0.00088   -0.01049
 64 H     0.00045   -0.00099    0.00002
 65 O     0.00927   -0.00383    0.00213
 66 O     0.00041   -0.00328   -0.02265
 67 O     0.00044   -0.00368   -0.00362
 68 O     0.00021    0.01188   -0.01588
 69 O    -0.00003    0.00022    0.00059
 70 O     0.00146   -0.00352   -0.00576
 71 O    -0.00155    0.00797   -0.00687
 72 O     0.00200   -0.00330   -0.00722

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162414    1.504699   14.193642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447349    3.723317   14.166919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722428    1.502874   14.200671    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996458    3.723958   14.216745    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290320    4.477302   16.277919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023913    2.231627   16.291526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715946    4.468235   16.387003    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433057    2.241149   16.313271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726434    5.934218   14.222111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016441    8.170164   14.188311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297048    5.945682   14.193964    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579528    8.175480   14.183551    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581543    6.702289   16.275548    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294004    8.917666   16.284371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005747    6.702314   16.288231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295087    1.496967   14.186311    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588341    3.723996   14.193108    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146523    4.473973   16.297763    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557422    2.236609   16.271710    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159254    5.944120   14.197710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444749    8.172628   14.181321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722529    8.929578   16.265991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433447    6.728443   16.280476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151395    8.930311   16.259645    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286181    1.212713   20.028001    ( 0.0000,  0.0000,  0.0000)
  49 H      6.941053    2.052892   19.185551    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879148    2.052062   21.082931    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927198    4.250444   20.021524    ( 0.0000,  0.0000,  0.0000)
  52 H      2.373203    3.703819   17.229732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621905    3.563242   20.083315    ( 0.0000,  0.0000,  0.0000)
  54 H      1.037845    4.635383   19.022547    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527454    1.263219   20.922918    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257175    3.431096   20.325484    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435224    5.901688   20.775709    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730785    6.648184   20.963034    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802567    8.701276   20.045725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017150    8.881275   19.053187    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600108    7.819016   20.439719    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982059    8.442756   18.960720    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690405    5.595988   20.455245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609017    7.194967   20.556922    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469599    2.096455   20.017289    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896110    4.212028   19.779187    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096882    8.674078   19.914707    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902072    2.130596   21.246806    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037915    6.774924   21.065244    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822899    8.717146   20.006107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105524    4.452946   19.990441    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155925    6.408962   20.833849    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:46  -5.72   +inf  -266.408817    3             
iter:   2  13:58:51  -6.29  -4.09  -266.408667    2             
iter:   3  13:59:56  -7.06  -4.19  -266.408593    2             
iter:   4  14:01:01  -7.00  -4.57  -266.408596    2             
iter:   5  14:02:05  -7.54  -4.79  -266.408593    2             

Converged after 5 iterations.

Dipole moment: (31.350197, 23.733145, -1.099068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.276450
Potential:     +455.453709
External:        +0.000000
XC:            -125.211122
Entropy (-ST):   -0.539477
Local:          +10.895008
--------------------------
Free energy:   -266.678331
Extrapolated:  -266.408593

Fermi level: -3.22762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50730    0.23563
  0   295     -3.39235    0.20963
  0   296     -3.35657    0.19601
  0   297     -3.24584    0.13636

  1   294     -3.64103    0.24606
  1   295     -3.50775    0.23569
  1   296     -3.45861    0.22742
  1   297     -3.33870    0.18807



Forces in eV/Ang:
  0 Cu    0.01401    0.00402    0.04276
  1 Cu   -0.00466   -0.01331    0.03995
  2 Cu   -0.00982    0.00636    0.03805
  3 Cu    0.00162   -0.00601    0.04245
  4 Cu    0.04462   -0.00436   -0.06590
  5 Cu    0.00011    0.01980   -0.05752
  6 Cu   -0.02285    0.05946    0.01062
  7 Cu   -0.02753    0.00876   -0.01695
  8 Cu   -0.00048   -0.00559   -0.00096
  9 Cu    0.00119   -0.00480   -0.00153
 10 Cu    0.00114   -0.00552   -0.00257
 11 Cu    0.00186   -0.00172    0.00018
 12 Cu    0.00803   -0.00858    0.00232
 13 Cu    0.00339   -0.01147   -0.00273
 14 Cu    0.01368   -0.01221   -0.00166
 15 Cu    0.00327   -0.00108    0.00133
 16 Cu    0.00604    0.01088    0.02858
 17 Cu   -0.00397    0.00516    0.03275
 18 Cu   -0.00221    0.00351    0.05344
 19 Cu    0.00607    0.01086    0.03971
 20 Cu   -0.00633    0.00021   -0.03993
 21 Cu   -0.01924    0.00017    0.01892
 22 Cu   -0.00743    0.01830   -0.03599
 23 Cu   -0.00078   -0.00382    0.00035
 24 Cu    0.00036   -0.00608   -0.00140
 25 Cu   -0.00102   -0.00412    0.00011
 26 Cu   -0.00278   -0.00733   -0.00018
 27 Cu    0.00154   -0.01600    0.00315
 28 Cu    0.00018   -0.01171   -0.00038
 29 Cu    0.00283   -0.01357    0.00030
 30 Cu   -0.00255   -0.00604    0.05435
 31 Cu    0.00433   -0.00782    0.04345
 32 Cu    0.01354    0.02031   -0.04036
 33 Cu   -0.03568   -0.00536   -0.08354
 34 Cu    0.00030   -0.00270   -0.00073
 35 Cu    0.00169   -0.00198    0.00221
 36 Cu    0.01004   -0.02020    0.00612
 37 Cu    0.00334   -0.01117   -0.00085
 38 Cu   -0.00214    0.00473    0.05375
 39 Cu   -0.00036   -0.00359    0.04708
 40 Cu   -0.01208   -0.00001   -0.04103
 41 Cu    0.00749   -0.02886   -0.00117
 42 Cu    0.01572    0.06682   -0.05322
 43 Cu   -0.00085   -0.00626    0.00348
 44 Cu   -0.00216   -0.00670   -0.00001
 45 Cu    0.00085   -0.01442   -0.00472
 46 Cu    0.00065   -0.01425    0.00119
 47 Cu   -0.00187   -0.01347   -0.00232
 48 H     0.00467   -0.00283   -0.00078
 49 H     0.02117    0.00433    0.00109
 50 H     0.00197    0.00612   -0.01696
 51 H     0.00012    0.00107   -0.02446
 52 H     0.01954    0.04069    0.01601
 53 H     0.00612    0.00272   -0.00228
 54 H    -0.02613    0.01865   -0.00800
 55 H    -0.00129    0.01261   -0.01461
 56 H    -0.00177   -0.00208   -0.01621
 57 H     0.00153   -0.00079    0.00721
 58 H    -0.00065   -0.00113   -0.00126
 59 H     0.00080   -0.00222   -0.00240
 60 H    -0.00165   -0.01139   -0.01200
 61 H    -0.00079   -0.00134   -0.00471
 62 H    -0.00192   -0.00100   -0.00372
 63 H     0.00158   -0.00142   -0.00996
 64 H     0.00116   -0.00208    0.00064
 65 O    -0.00419    0.00259   -0.00944
 66 O     0.00112   -0.00043   -0.01377
 67 O     0.00139   -0.00406   -0.00614
 68 O    -0.00947    0.00114   -0.00811
 69 O    -0.00268    0.00132    0.00105
 70 O    -0.00210   -0.00158    0.00219
 71 O    -0.00050   -0.00107    0.00482
 72 O     0.00076   -0.00226   -0.00431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162362    1.504514   14.193518    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447381    3.723192   14.166863    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722510    1.502678   14.200477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996523    3.723913   14.216728    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290579    4.477091   16.278008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023994    2.231333   16.291481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716337    4.467812   16.386969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433163    2.241123   16.313211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726407    5.934098   14.222146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016466    8.169992   14.188248    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297025    5.945568   14.193958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579433    8.175271   14.183528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581624    6.701777   16.275670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294009    8.917331   16.284350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005818    6.701873   16.288257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295092    1.496903   14.186294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588403    3.723942   14.193173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146799    4.473341   16.297894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557503    2.236308   16.271658    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159242    5.943922   14.197851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444690    8.172438   14.181309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722620    8.929029   16.265841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433462    6.727995   16.280521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151282    8.929798   16.259565    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286262    1.212759   20.027968    ( 0.0000,  0.0000,  0.0000)
  49 H      6.941514    2.053006   19.185201    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878988    2.052260   21.082357    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927180    4.250517   20.020740    ( 0.0000,  0.0000,  0.0000)
  52 H      2.374468    3.704747   17.230384    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622038    3.563258   20.083274    ( 0.0000,  0.0000,  0.0000)
  54 H      1.037043    4.635909   19.022622    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527349    1.263437   20.922341    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257106    3.431053   20.324882    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435263    5.901696   20.775949    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730711    6.648157   20.963008    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802547    8.701196   20.045668    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017050    8.880857   19.053019    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600073    7.818984   20.439596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981992    8.442735   18.960588    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690448    5.595952   20.454930    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609029    7.194926   20.556949    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469659    2.096392   20.017341    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896139    4.212034   19.778572    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096923    8.673983   19.914603    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901999    2.130800   21.246433    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037858    6.774951   21.065231    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822907    8.717161   20.005990    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105611    4.453026   19.990280    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155959    6.408848   20.833687    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:43  -5.86   +inf  -266.408924    2             
iter:   2  14:05:48  -7.04  -4.41  -266.408869    2             
iter:   3  14:06:53  -7.72  -4.52  -266.408858    2             

Converged after 3 iterations.

Dipole moment: (31.353497, 23.792863, -1.098893) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.256046
Potential:     +455.434229
External:        +0.000000
XC:            -125.212066
Entropy (-ST):   -0.539464
Local:          +10.894758
--------------------------
Free energy:   -266.678590
Extrapolated:  -266.408858

Fermi level: -3.22692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50646    0.23561
  0   295     -3.39165    0.20963
  0   296     -3.35588    0.19602
  0   297     -3.24517    0.13638

  1   294     -3.64037    0.24606
  1   295     -3.50708    0.23569
  1   296     -3.45791    0.22742
  1   297     -3.33800    0.18807



Forces in eV/Ang:
  0 Cu    0.01362    0.00269    0.04524
  1 Cu   -0.00488   -0.01183    0.04231
  2 Cu   -0.00963    0.00507    0.04030
  3 Cu    0.00146   -0.00457    0.04508
  4 Cu    0.04397   -0.00410   -0.06448
  5 Cu    0.00029    0.01983   -0.05527
  6 Cu   -0.02272    0.05993    0.01233
  7 Cu   -0.02805    0.00821   -0.01443
  8 Cu   -0.00012   -0.00429   -0.00102
  9 Cu    0.00056   -0.00508   -0.00210
 10 Cu    0.00085   -0.00477   -0.00264
 11 Cu    0.00112   -0.00297    0.00023
 12 Cu    0.00742   -0.00925    0.00238
 13 Cu    0.00303   -0.00954   -0.00281
 14 Cu    0.01093   -0.00927    0.00192
 15 Cu    0.00664   -0.00057    0.00230
 16 Cu    0.00615    0.01239    0.03008
 17 Cu   -0.00381    0.00368    0.03420
 18 Cu   -0.00249    0.00495    0.05524
 19 Cu    0.00604    0.00934    0.04137
 20 Cu   -0.00670   -0.00057   -0.03883
 21 Cu   -0.01947    0.00047    0.01900
 22 Cu   -0.00733    0.01830   -0.03563
 23 Cu   -0.00095   -0.00280   -0.00057
 24 Cu   -0.00024   -0.00424   -0.00205
 25 Cu   -0.00108   -0.00335   -0.00038
 26 Cu   -0.00206   -0.00538   -0.00048
 27 Cu    0.00231   -0.01388    0.00358
 28 Cu    0.00026   -0.01081   -0.00176
 29 Cu    0.00235   -0.01129    0.00083
 30 Cu   -0.00235   -0.00754    0.05660
 31 Cu    0.00470   -0.00641    0.04556
 32 Cu    0.01396    0.01989   -0.03780
 33 Cu   -0.03502   -0.00502   -0.08185
 34 Cu    0.00035   -0.00368   -0.00100
 35 Cu    0.00280   -0.00321    0.00233
 36 Cu    0.00847   -0.01067    0.00460
 37 Cu    0.00043   -0.01076   -0.00379
 38 Cu   -0.00198    0.00619    0.05542
 39 Cu   -0.00048   -0.00506    0.04848
 40 Cu   -0.01199   -0.00044   -0.04001
 41 Cu    0.00762   -0.02905    0.00009
 42 Cu    0.01573    0.06647   -0.05277
 43 Cu   -0.00045   -0.00576    0.00280
 44 Cu   -0.00150   -0.00570   -0.00104
 45 Cu    0.00079   -0.01202   -0.00512
 46 Cu    0.00045   -0.01529    0.00313
 47 Cu   -0.00149   -0.01195   -0.00347
 48 H     0.00653   -0.00524   -0.00084
 49 H     0.02580    0.00538    0.00293
 50 H     0.00344    0.00730   -0.02036
 51 H    -0.00132    0.00090   -0.02834
 52 H     0.02095    0.03831    0.01546
 53 H     0.00784    0.00537   -0.00315
 54 H    -0.03057    0.02198   -0.01084
 55 H    -0.00096    0.01630   -0.01682
 56 H    -0.00098   -0.00407   -0.01848
 57 H     0.00184   -0.00127    0.00740
 58 H    -0.00017   -0.00146   -0.00188
 59 H     0.00206   -0.00274   -0.00309
 60 H    -0.00167   -0.01354   -0.01439
 61 H    -0.00051   -0.00150   -0.00522
 62 H    -0.00200   -0.00123   -0.00325
 63 H     0.00215   -0.00108   -0.01200
 64 H     0.00155   -0.00268    0.00019
 65 O    -0.00050    0.00573   -0.02059
 66 O    -0.00199   -0.00744   -0.02952
 67 O    -0.00010   -0.00524   -0.00685
 68 O    -0.01587    0.00813   -0.02753
 69 O    -0.00120   -0.00030    0.00303
 70 O    -0.00458   -0.01071    0.00354
 71 O    -0.01213    0.00267    0.01275
 72 O     0.00209    0.00091   -0.00885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162310    1.504303   14.193390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447417    3.723038   14.166796    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722599    1.502453   14.200267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996598    3.723849   14.216713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290884    4.476825   16.278110    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024091    2.230984   16.291423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716792    4.467335   16.386945    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433306    2.241091   16.313163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726376    5.933960   14.222179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016492    8.169795   14.188173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296998    5.945433   14.193951    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579327    8.175030   14.183503    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581720    6.701185   16.275813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294016    8.916933   16.284320    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005904    6.701366   16.288287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295098    1.496817   14.186273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588481    3.723869   14.193250    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147124    4.472646   16.298049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557587    2.235945   16.271585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159230    5.943692   14.198007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444624    8.172215   14.181291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722717    8.928408   16.265662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433482    6.727457   16.280585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151162    8.929214   16.259465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286381    1.212777   20.027934    ( 0.0000,  0.0000,  0.0000)
  49 H      6.942134    2.053153   19.184859    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878844    2.052503   21.081652    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927153    4.250600   20.019779    ( 0.0000,  0.0000,  0.0000)
  52 H      2.375932    3.705838   17.231133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622217    3.563304   20.083216    ( 0.0000,  0.0000,  0.0000)
  54 H      1.036053    4.636567   19.022639    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527235    1.263749   20.921654    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257028    3.430989   20.324156    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435312    5.901698   20.776236    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730634    6.648120   20.962970    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802539    8.701099   20.045595    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016939    8.880351   19.052767    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600034    7.818944   20.439445    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981912    8.442708   18.960441    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690502    5.595911   20.454541    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609048    7.194869   20.556979    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469717    2.096362   20.017277    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896155    4.212003   19.777772    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096963    8.673860   19.914463    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901835    2.131054   21.245885    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037792    6.774978   21.065237    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822889    8.717115   20.005891    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105630    4.453122   19.990189    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156003    6.408736   20.833476    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:54  -5.27   +inf  -266.410194    3             
iter:   2  14:12:59  -5.63  -3.81  -266.409709    2             
iter:   3  14:14:03  -6.46  -3.89  -266.409203    2             
iter:   4  14:15:08  -6.50  -4.54  -266.409134    2             
iter:   5  14:16:13  -7.12  -4.73  -266.409125    2             
iter:   6  14:17:18  -7.64  -4.85  -266.409123    2             

Converged after 6 iterations.

Dipole moment: (31.355701, 23.865412, -1.098751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.266180
Potential:     +455.441431
External:        +0.000000
XC:            -125.209827
Entropy (-ST):   -0.539492
Local:          +10.895199
--------------------------
Free energy:   -266.678869
Extrapolated:  -266.409123

Fermi level: -3.22753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50721    0.23563
  0   295     -3.39229    0.20964
  0   296     -3.35646    0.19601
  0   297     -3.24581    0.13639

  1   294     -3.64092    0.24606
  1   295     -3.50788    0.23572
  1   296     -3.45853    0.22743
  1   297     -3.33856    0.18804



Forces in eV/Ang:
  0 Cu    0.01404    0.00332    0.04272
  1 Cu   -0.00464   -0.01258    0.03986
  2 Cu   -0.00985    0.00569    0.03779
  3 Cu    0.00163   -0.00530    0.04237
  4 Cu    0.04483   -0.00356   -0.06660
  5 Cu    0.00014    0.01927   -0.05821
  6 Cu   -0.02264    0.06035    0.01073
  7 Cu   -0.02727    0.00832   -0.01790
  8 Cu    0.00129   -0.00540    0.00069
  9 Cu    0.00144   -0.00562   -0.00157
 10 Cu    0.00000   -0.00513   -0.00016
 11 Cu    0.00183   -0.00252   -0.00022
 12 Cu    0.00820   -0.00950    0.00086
 13 Cu    0.00237   -0.01284   -0.00459
 14 Cu    0.01442   -0.00942   -0.00393
 15 Cu    0.00306   -0.00031    0.00278
 16 Cu    0.00600    0.01165    0.02856
 17 Cu   -0.00409    0.00440    0.03256
 18 Cu   -0.00213    0.00424    0.05342
 19 Cu    0.00617    0.01010    0.03962
 20 Cu   -0.00649   -0.00099   -0.04097
 21 Cu   -0.01922    0.00019    0.01812
 22 Cu   -0.00746    0.01819   -0.03620
 23 Cu   -0.00073   -0.00416   -0.00066
 24 Cu   -0.00015   -0.00623   -0.00152
 25 Cu   -0.00060   -0.00468   -0.00056
 26 Cu   -0.00207   -0.00767   -0.00034
 27 Cu    0.00195   -0.01551    0.00231
 28 Cu   -0.00027   -0.01274   -0.00176
 29 Cu    0.00288   -0.01260   -0.00038
 30 Cu   -0.00256   -0.00685    0.05421
 31 Cu    0.00430   -0.00713    0.04326
 32 Cu    0.01329    0.01988   -0.04081
 33 Cu   -0.03584   -0.00460   -0.08424
 34 Cu    0.00005   -0.00331   -0.00147
 35 Cu    0.00181   -0.00240    0.00100
 36 Cu    0.01225   -0.01934    0.00838
 37 Cu    0.00466   -0.01151   -0.00229
 38 Cu   -0.00219    0.00546    0.05374
 39 Cu   -0.00034   -0.00430    0.04686
 40 Cu   -0.01217   -0.00146   -0.04134
 41 Cu    0.00746   -0.02995   -0.00182
 42 Cu    0.01562    0.06692   -0.05349
 43 Cu   -0.00067   -0.00645    0.00217
 44 Cu   -0.00180   -0.00680   -0.00002
 45 Cu   -0.00077   -0.01193   -0.00501
 46 Cu    0.00090   -0.01372    0.00079
 47 Cu    0.00102   -0.01162   -0.00338
 48 H     0.00610   -0.00610    0.00004
 49 H     0.02074    0.00447    0.00249
 50 H     0.00341    0.00592   -0.01545
 51 H     0.00012    0.00096   -0.02283
 52 H     0.01331    0.03251    0.01035
 53 H     0.00701    0.00414   -0.00238
 54 H    -0.02503    0.01730   -0.00869
 55 H    -0.00141    0.01342   -0.01212
 56 H    -0.00230   -0.00102   -0.01464
 57 H     0.00141   -0.00165    0.00671
 58 H     0.00123   -0.00165   -0.00139
 59 H     0.00172   -0.00217   -0.00215
 60 H    -0.00134   -0.01090   -0.01146
 61 H    -0.00037   -0.00170   -0.00407
 62 H    -0.00143   -0.00108   -0.00307
 63 H     0.00106   -0.00166   -0.00964
 64 H     0.00086   -0.00206    0.00048
 65 O    -0.01489    0.00511   -0.01500
 66 O     0.00189    0.00397    0.00028
 67 O    -0.00017   -0.00270   -0.00889
 68 O    -0.01332   -0.00684    0.00348
 69 O    -0.00571    0.00357    0.00028
 70 O    -0.00340    0.00022    0.00603
 71 O     0.00343   -0.00596    0.01129
 72 O    -0.00192   -0.00314   -0.00151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    Cu|  
 |    |  H   Cu          |  
 |    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     1.162270    1.504051   14.193266    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447464    3.722843   14.166720    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722690    1.502188   14.200052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996690    3.723764   14.216693    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291253    4.476488   16.278218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024199    2.230545   16.291341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717349    4.466791   16.386890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433468    2.241051   16.313130    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726342    5.933790   14.222208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016518    8.169552   14.188088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296969    5.945263   14.193940    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579209    8.174733   14.183476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581833    6.700483   16.275973    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294024    8.916445   16.284278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006015    6.700766   16.288313    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295104    1.496707   14.186245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588574    3.723775   14.193334    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147537    4.471815   16.298256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557706    2.235499   16.271495    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159215    5.943414   14.198178    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444547    8.171943   14.181272    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722812    8.927696   16.265446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433510    6.726816   16.280654    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151052    8.928545   16.259342    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286546    1.212755   20.027906    ( 0.0000,  0.0000,  0.0000)
  49 H      6.942931    2.053334   19.184514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878717    2.052798   21.080797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927125    4.250701   20.018618    ( 0.0000,  0.0000,  0.0000)
  52 H      2.377687    3.707032   17.231980    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622450    3.563381   20.083142    ( 0.0000,  0.0000,  0.0000)
  54 H      1.034846    4.637366   19.022605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527105    1.264162   20.920845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256930    3.430923   20.323282    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435370    5.901688   20.776583    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730561    6.648069   20.962923    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802542    8.700984   20.045508    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016815    8.879741   19.052432    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599992    7.818895   20.439269    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981821    8.442678   18.960278    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690562    5.595857   20.454068    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609072    7.194794   20.557017    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469678    2.096369   20.017106    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896181    4.212008   19.776929    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097003    8.673718   19.914268    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901571    2.131273   21.245314    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037682    6.775029   21.065246    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822847    8.717065   20.005831    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105671    4.453183   19.990172    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156029    6.408595   20.833253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:06  -5.25   +inf  -266.410500    2             
iter:   2  14:20:11  -5.68  -3.80  -266.409943    2             
iter:   3  14:21:16  -6.49  -3.91  -266.409544    2             
iter:   4  14:22:21  -6.41  -4.43  -266.409454    2             
iter:   5  14:23:26  -6.95  -4.60  -266.409453    2             
iter:   6  14:24:31  -7.53  -4.72  -266.409443    2             

Converged after 6 iterations.

Dipole moment: (31.360173, 23.949361, -1.099321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.211213
Potential:     +455.390694
External:        +0.000000
XC:            -125.214567
Entropy (-ST):   -0.539489
Local:          +10.895387
--------------------------
Free energy:   -266.679187
Extrapolated:  -266.409443

Fermi level: -3.22727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50682    0.23561
  0   295     -3.39202    0.20964
  0   296     -3.35623    0.19602
  0   297     -3.24559    0.13642

  1   294     -3.64062    0.24606
  1   295     -3.50770    0.23573
  1   296     -3.45826    0.22742
  1   297     -3.33832    0.18806



Forces in eV/Ang:
  0 Cu    0.01417    0.00407    0.04413
  1 Cu   -0.00449   -0.01331    0.04161
  2 Cu   -0.00999    0.00639    0.03935
  3 Cu    0.00165   -0.00607    0.04375
  4 Cu    0.04533   -0.00355   -0.06552
  5 Cu   -0.00006    0.01890   -0.05764
  6 Cu   -0.02254    0.06028    0.01198
  7 Cu   -0.02679    0.00843   -0.01786
  8 Cu    0.00275   -0.00490    0.00393
  9 Cu    0.00134   -0.00622    0.00009
 10 Cu   -0.00120   -0.00466    0.00306
 11 Cu    0.00194   -0.00268   -0.00013
 12 Cu    0.00919   -0.01003   -0.00147
 13 Cu    0.00124   -0.01469   -0.00608
 14 Cu    0.01333   -0.00868   -0.00630
 15 Cu    0.00173   -0.00238    0.00358
 16 Cu    0.00596    0.01083    0.03107
 17 Cu   -0.00411    0.00522    0.03488
 18 Cu   -0.00201    0.00355    0.05562
 19 Cu    0.00620    0.01092    0.04177
 20 Cu   -0.00626   -0.00119   -0.03994
 21 Cu   -0.01915   -0.00019    0.01996
 22 Cu   -0.00749    0.01796   -0.03391
 23 Cu   -0.00037   -0.00403   -0.00110
 24 Cu   -0.00075   -0.00633    0.00002
 25 Cu   -0.00041   -0.00513   -0.00019
 26 Cu   -0.00107   -0.00792    0.00077
 27 Cu    0.00159   -0.01366    0.00053
 28 Cu   -0.00052   -0.01273   -0.00218
 29 Cu    0.00344   -0.01011   -0.00208
 30 Cu   -0.00254   -0.00600    0.05581
 31 Cu    0.00413   -0.00791    0.04503
 32 Cu    0.01306    0.01970   -0.04039
 33 Cu   -0.03627   -0.00471   -0.08319
 34 Cu   -0.00000   -0.00353   -0.00083
 35 Cu    0.00196   -0.00260    0.00131
 36 Cu    0.01197   -0.01955    0.00772
 37 Cu    0.00744   -0.01178   -0.00278
 38 Cu   -0.00227    0.00477    0.05602
 39 Cu   -0.00035   -0.00356    0.04906
 40 Cu   -0.01235   -0.00186   -0.03978
 41 Cu    0.00726   -0.03019   -0.00074
 42 Cu    0.01547    0.06702   -0.05145
 43 Cu   -0.00083   -0.00602    0.00134
 44 Cu   -0.00172   -0.00656    0.00171
 45 Cu   -0.00267   -0.00923   -0.00465
 46 Cu    0.00108   -0.01089   -0.00062
 47 Cu    0.00370   -0.00829   -0.00337
 48 H     0.00377   -0.00297    0.00010
 49 H     0.01350    0.00380   -0.00944
 50 H    -0.00292    0.00664   -0.01430
 51 H    -0.00051    0.00065   -0.02228
 52 H     0.01020    0.02793    0.00736
 53 H     0.00531    0.00103   -0.00181
 54 H    -0.02472    0.01523    0.00169
 55 H    -0.00407    0.00814   -0.01359
 56 H    -0.00266   -0.00109   -0.01392
 57 H     0.00059   -0.00056    0.00740
 58 H     0.00090   -0.00190   -0.00149
 59 H     0.00044   -0.00221   -0.00191
 60 H    -0.00256   -0.01232   -0.00491
 61 H    -0.00043   -0.00181   -0.00366
 62 H    -0.00157   -0.00150   -0.00511
 63 H     0.00102   -0.00136   -0.00948
 64 H     0.00021   -0.00151    0.00026
 65 O    -0.00449    0.00153   -0.00255
 66 O     0.00249    0.00535    0.00289
 67 O    -0.00096   -0.00071   -0.00712
 68 O    -0.00355   -0.00310    0.00661
 69 O    -0.00406    0.00327    0.00073
 70 O    -0.00076    0.00102   -0.00063
 71 O     0.00434   -0.00087    0.00170
 72 O    -0.00233   -0.00448    0.00012

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162260    1.503748   14.193180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447526    3.722586   14.166647    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722776    1.501873   14.199859    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996808    3.723650   14.216668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291719    4.476051   16.278313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024310    2.229968   16.291216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718036    4.466160   16.386772    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433645    2.240980   16.313124    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726309    5.933577   14.222228    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016541    8.169246   14.188001    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296939    5.945040   14.193928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579083    8.174356   14.183456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581968    6.699647   16.276142    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294029    8.915833   16.284216    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006165    6.700062   16.288319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295108    1.496560   14.186214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588690    3.723651   14.193429    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148065    4.470795   16.298527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557898    2.234938   16.271379    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159197    5.943077   14.198361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444456    8.171606   14.181269    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722887    8.926884   16.265184    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433554    6.726061   16.280718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150979    8.927790   16.259188    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286751    1.212711   20.027889    ( 0.0000,  0.0000,  0.0000)
  49 H      6.943899    2.053558   19.184052    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878552    2.053169   21.079749    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927087    4.250825   20.017190    ( 0.0000,  0.0000,  0.0000)
  52 H      2.379816    3.708315   17.232931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622740    3.563471   20.083053    ( 0.0000,  0.0000,  0.0000)
  54 H      1.033349    4.638338   19.022598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526927    1.264662   20.919856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256800    3.430855   20.322213    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435434    5.901674   20.777015    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730492    6.647995   20.962861    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802548    8.700843   20.045404    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016661    8.878977   19.052041    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599944    7.818833   20.439064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981713    8.442641   18.960075    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690632    5.595791   20.453482    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609095    7.194699   20.557066    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469602    2.096393   20.016905    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896225    4.212075   19.776050    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097035    8.673572   19.914016    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901262    2.131481   21.244739    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037528    6.775112   21.065266    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822798    8.717019   20.005761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105750    4.453244   19.990165    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156029    6.408401   20.833030    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:04  -5.18   +inf  -266.410626    2             
iter:   2  14:28:09  -5.74  -3.84  -266.410303    2             
iter:   3  14:29:14  -6.61  -3.89  -266.409898    2             
iter:   4  14:30:19  -6.09  -4.35  -266.409810    2             
iter:   5  14:31:24  -7.21  -4.59  -266.409781    2             
iter:   6  14:32:29  -7.19  -4.77  -266.409771    2             
iter:   7  14:33:34  -7.39  -4.81  -266.409784    2             
iter:   8  14:34:39  -8.10  -5.04  -266.409789    2             

Converged after 8 iterations.

Dipole moment: (31.364821, 24.047108, -1.099469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.339705
Potential:     +455.504465
External:        +0.000000
XC:            -125.200432
Entropy (-ST):   -0.539475
Local:          +10.895621
--------------------------
Free energy:   -266.679526
Extrapolated:  -266.409789

Fermi level: -3.22781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50738    0.23561
  0   295     -3.39247    0.20961
  0   296     -3.35679    0.19603
  0   297     -3.24605    0.13637

  1   294     -3.64114    0.24606
  1   295     -3.50845    0.23575
  1   296     -3.45879    0.22742
  1   297     -3.33883    0.18804



Forces in eV/Ang:
  0 Cu    0.01384    0.00368    0.04372
  1 Cu   -0.00480   -0.01290    0.04097
  2 Cu   -0.00971    0.00602    0.03916
  3 Cu    0.00147   -0.00562    0.04334
  4 Cu    0.04471   -0.00460   -0.06640
  5 Cu   -0.00034    0.01867   -0.05754
  6 Cu   -0.02206    0.05916    0.01167
  7 Cu   -0.02685    0.00818   -0.01776
  8 Cu    0.00203   -0.00569    0.00285
  9 Cu    0.00182   -0.00657   -0.00090
 10 Cu   -0.00108   -0.00483    0.00233
 11 Cu    0.00170   -0.00451    0.00013
 12 Cu    0.00756   -0.01201    0.00087
 13 Cu    0.00380   -0.01393   -0.00477
 14 Cu    0.01527   -0.00700   -0.00388
 15 Cu    0.00209   -0.00165    0.00519
 16 Cu    0.00606    0.01128    0.02903
 17 Cu   -0.00387    0.00485    0.03332
 18 Cu   -0.00232    0.00383    0.05407
 19 Cu    0.00606    0.01053    0.04023
 20 Cu   -0.00617   -0.00031   -0.04111
 21 Cu   -0.01966   -0.00022    0.01801
 22 Cu   -0.00675    0.01773   -0.03536
 23 Cu   -0.00085   -0.00440   -0.00132
 24 Cu   -0.00036   -0.00489   -0.00079
 25 Cu   -0.00028   -0.00481   -0.00002
 26 Cu   -0.00076   -0.00604    0.00033
 27 Cu    0.00180   -0.01271    0.00213
 28 Cu    0.00070   -0.01199   -0.00152
 29 Cu    0.00304   -0.01070   -0.00014
 30 Cu   -0.00248   -0.00652    0.05553
 31 Cu    0.00462   -0.00743    0.04434
 32 Cu    0.01343    0.01951   -0.03953
 33 Cu   -0.03589   -0.00581   -0.08359
 34 Cu    0.00092   -0.00486   -0.00114
 35 Cu    0.00213   -0.00498    0.00067
 36 Cu    0.01329   -0.01833    0.01020
 37 Cu    0.00460   -0.01283   -0.00152
 38 Cu   -0.00208    0.00504    0.05449
 39 Cu   -0.00045   -0.00394    0.04788
 40 Cu   -0.01211   -0.00125   -0.04019
 41 Cu    0.00675   -0.02938   -0.00175
 42 Cu    0.01518    0.06669   -0.05281
 43 Cu   -0.00003   -0.00577    0.00063
 44 Cu   -0.00200   -0.00615   -0.00009
 45 Cu   -0.00197   -0.00869   -0.00379
 46 Cu    0.00184   -0.01219    0.00080
 47 Cu    0.00241   -0.00794   -0.00320
 48 H    -0.00034    0.00244    0.00014
 49 H     0.00456    0.00275   -0.02201
 50 H    -0.01034    0.00700   -0.01192
 51 H    -0.00189    0.00021   -0.01995
 52 H     0.00681    0.02425    0.00428
 53 H     0.00246   -0.00329   -0.00102
 54 H    -0.02271    0.01206    0.01332
 55 H    -0.00671    0.00132   -0.01424
 56 H    -0.00261   -0.00205   -0.01100
 57 H    -0.00073    0.00141    0.00802
 58 H    -0.00086   -0.00215   -0.00181
 59 H    -0.00131   -0.00212   -0.00147
 60 H    -0.00339   -0.01300    0.00241
 61 H    -0.00057   -0.00153   -0.00338
 62 H    -0.00183   -0.00206   -0.00727
 63 H     0.00077   -0.00117   -0.00878
 64 H    -0.00010   -0.00138    0.00015
 65 O     0.00743   -0.00343    0.01319
 66 O     0.00573    0.00860    0.00474
 67 O    -0.00122    0.00080   -0.00509
 68 O     0.00955    0.00058    0.01277
 69 O    -0.00091    0.00177   -0.00101
 70 O     0.00316    0.00400   -0.00940
 71 O     0.00695    0.00518   -0.01386
 72 O    -0.00211   -0.00522    0.00156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162274    1.503381   14.193124    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447610    3.722257   14.166569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722856    1.501499   14.199682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996952    3.723484   14.216639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292276    4.475482   16.278417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024451    2.229245   16.291056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718885    4.465452   16.386608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433841    2.240882   16.313164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726272    5.933312   14.222235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016563    8.168885   14.187906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296911    5.944763   14.193916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578952    8.173911   14.183440    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582127    6.698674   16.276336    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294045    8.915093   16.284139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006354    6.699238   16.288322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295119    1.496360   14.186177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588831    3.723468   14.193529    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148733    4.469581   16.298891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558140    2.234239   16.271247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159183    5.942677   14.198550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444347    8.171201   14.181265    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722947    8.925967   16.264879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433621    6.725165   16.280791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150934    8.926943   16.259001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286961    1.212695   20.027884    ( 0.0000,  0.0000,  0.0000)
  49 H      6.944972    2.053818   19.183333    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878270    2.053630   21.078507    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927025    4.250972   20.015485    ( 0.0000,  0.0000,  0.0000)
  52 H      2.382354    3.709640   17.233969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623063    3.563531   20.082954    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031545    4.639471   19.022738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526669    1.265191   20.918656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256635    3.430777   20.320951    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435490    5.901675   20.777551    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730407    6.647894   20.962780    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802541    8.700674   20.045288    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016467    8.878030   19.051665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599890    7.818759   20.438830    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981582    8.442590   18.959808    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690709    5.595712   20.452778    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609114    7.194584   20.557124    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469607    2.096387   20.016831    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896322    4.212245   19.775142    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097055    8.673435   19.913722    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901036    2.131715   21.244214    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037356    6.775216   21.065278    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822779    8.717005   20.005592    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105898    4.453366   19.990013    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156001    6.408143   20.832822    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:22  -5.29   +inf  -266.410321    2             
iter:   2  14:37:27  -6.58  -4.17  -266.410223    2             
iter:   3  14:38:32  -7.11  -4.24  -266.410198    2             
iter:   4  14:39:37  -6.44  -4.34  -266.410184    2             
iter:   5  14:40:42  -7.07  -4.51  -266.410170    2             
iter:   6  14:41:47  -7.24  -4.72  -266.410160    2             
iter:   7  14:42:52  -7.23  -4.81  -266.410156    2             
iter:   8  14:43:57  -7.85  -4.99  -266.410150    2             

Converged after 8 iterations.

Dipole moment: (31.369810, 24.160073, -1.099948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.300058
Potential:     +455.467244
External:        +0.000000
XC:            -125.203392
Entropy (-ST):   -0.539495
Local:          +10.895805
--------------------------
Free energy:   -266.679897
Extrapolated:  -266.410150

Fermi level: -3.22810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50773    0.23562
  0   295     -3.39277    0.20961
  0   296     -3.35703    0.19601
  0   297     -3.24634    0.13637

  1   294     -3.64142    0.24606
  1   295     -3.50894    0.23578
  1   296     -3.45909    0.22742
  1   297     -3.33911    0.18804



Forces in eV/Ang:
  0 Cu    0.01377    0.00389    0.04354
  1 Cu   -0.00474   -0.01315    0.04073
  2 Cu   -0.00980    0.00623    0.03872
  3 Cu    0.00140   -0.00594    0.04313
  4 Cu    0.04510   -0.00462   -0.06651
  5 Cu   -0.00024    0.01821   -0.05814
  6 Cu   -0.02198    0.05932    0.01191
  7 Cu   -0.02671    0.00777   -0.01845
  8 Cu    0.00281   -0.00513    0.00390
  9 Cu    0.00188   -0.00641    0.00007
 10 Cu   -0.00125   -0.00434    0.00403
 11 Cu    0.00214   -0.00464    0.00102
 12 Cu    0.00769   -0.01286    0.00153
 13 Cu    0.00346   -0.01332   -0.00289
 14 Cu    0.01610   -0.00535   -0.00392
 15 Cu    0.00376   -0.00231    0.00770
 16 Cu    0.00605    0.01108    0.02922
 17 Cu   -0.00375    0.00516    0.03335
 18 Cu   -0.00239    0.00370    0.05404
 19 Cu    0.00602    0.01075    0.04032
 20 Cu   -0.00636   -0.00084   -0.04108
 21 Cu   -0.01955   -0.00022    0.01853
 22 Cu   -0.00696    0.01762   -0.03446
 23 Cu   -0.00003   -0.00441   -0.00129
 24 Cu   -0.00056   -0.00557   -0.00019
 25 Cu   -0.00018   -0.00540    0.00070
 26 Cu   -0.00068   -0.00666    0.00095
 27 Cu    0.00166   -0.01259    0.00202
 28 Cu    0.00063   -0.01224   -0.00063
 29 Cu    0.00382   -0.01023    0.00027
 30 Cu   -0.00232   -0.00626    0.05512
 31 Cu    0.00464   -0.00780    0.04403
 32 Cu    0.01327    0.01906   -0.04004
 33 Cu   -0.03610   -0.00587   -0.08378
 34 Cu    0.00062   -0.00535   -0.00072
 35 Cu    0.00200   -0.00457    0.00143
 36 Cu    0.01318   -0.01527    0.01068
 37 Cu    0.00394   -0.01272   -0.00002
 38 Cu   -0.00200    0.00488    0.05443
 39 Cu   -0.00051   -0.00369    0.04767
 40 Cu   -0.01232   -0.00192   -0.04015
 41 Cu    0.00693   -0.02975   -0.00165
 42 Cu    0.01518    0.06666   -0.05217
 43 Cu   -0.00036   -0.00632    0.00103
 44 Cu   -0.00129   -0.00668    0.00014
 45 Cu   -0.00237   -0.00681   -0.00246
 46 Cu    0.00205   -0.01219    0.00130
 47 Cu    0.00364   -0.00681   -0.00135
 48 H    -0.00268    0.00529    0.00019
 49 H     0.00306    0.00248   -0.02341
 50 H    -0.01124    0.00662   -0.01079
 51 H    -0.00303   -0.00034   -0.01778
 52 H     0.00204    0.01848    0.00075
 53 H     0.00146   -0.00453   -0.00070
 54 H    -0.02179    0.01101    0.01468
 55 H    -0.00698   -0.00057   -0.01323
 56 H    -0.00210   -0.00386   -0.00718
 57 H    -0.00148    0.00274    0.00836
 58 H    -0.00281   -0.00221   -0.00217
 59 H    -0.00164   -0.00192   -0.00137
 60 H    -0.00297   -0.01260    0.00271
 61 H    -0.00051   -0.00079   -0.00351
 62 H    -0.00187   -0.00225   -0.00833
 63 H     0.00031   -0.00137   -0.00818
 64 H     0.00016   -0.00190    0.00024
 65 O     0.01019   -0.00525    0.01391
 66 O     0.00729    0.01062    0.00373
 67 O    -0.00131    0.00056   -0.00429
 68 O     0.01120    0.00091    0.01410
 69 O     0.00187   -0.00019   -0.00205
 70 O     0.00361    0.00446   -0.01025
 71 O     0.00681    0.00612   -0.01672
 72 O    -0.00186   -0.00396    0.00185

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162326    1.502947   14.193113    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447718    3.721849   14.166495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722928    1.501065   14.199543    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997132    3.723256   14.216617    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292939    4.474753   16.278540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024620    2.228365   16.290880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719928    4.464674   16.386392    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434078    2.240743   16.313284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726240    5.932986   14.222229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016584    8.168453   14.187807    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296884    5.944416   14.193913    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578816    8.173381   14.183435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582314    6.697545   16.276558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294073    8.914203   16.284056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006598    6.698282   16.288326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295135    1.496093   14.186139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589001    3.723224   14.193643    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149559    4.468179   16.299367    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558432    2.233384   16.271113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159171    5.942198   14.198750    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444227    8.170712   14.181261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722987    8.924949   16.264541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433718    6.724110   16.280879    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150937    8.926003   16.258797    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287148    1.212745   20.027895    ( 0.0000,  0.0000,  0.0000)
  49 H      6.946149    2.054116   19.182304    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877843    2.054189   21.077051    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926922    4.251140   20.013486    ( 0.0000,  0.0000,  0.0000)
  52 H      2.385327    3.710930   17.235069    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623415    3.563544   20.082848    ( 0.0000,  0.0000,  0.0000)
  54 H      1.029398    4.640778   19.023063    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526315    1.265732   20.917223    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256435    3.430666   20.319508    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435530    5.901709   20.778211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730282    6.647762   20.962674    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802514    8.700475   20.045157    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016231    8.876879   19.051306    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599827    7.818681   20.438562    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981426    8.442522   18.959456    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690789    5.595617   20.451944    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609132    7.194440   20.557195    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469736    2.096324   20.016909    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896496    4.212558   19.774185    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097061    8.673307   19.913390    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900922    2.131984   21.243756    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037196    6.775319   21.065272    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822801    8.717035   20.005300    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106122    4.453569   19.989662    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155944    6.407824   20.832633    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:40  -5.10   +inf  -266.411022    2             
iter:   2  14:46:45  -6.04  -3.95  -266.410829    2             
iter:   3  14:47:50  -6.84  -4.03  -266.410651    2             
iter:   4  14:48:55  -6.27  -4.31  -266.410576    2             
iter:   5  14:50:00  -6.88  -4.44  -266.410579    2             
iter:   6  14:51:05  -7.18  -4.64  -266.410560    2             
iter:   7  14:52:10  -7.08  -4.81  -266.410555    2             
iter:   8  14:53:15  -8.27  -5.05  -266.410557    2             

Converged after 8 iterations.

Dipole moment: (31.372972, 24.288615, -1.100534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.339079
Potential:     +455.500411
External:        +0.000000
XC:            -125.197934
Entropy (-ST):   -0.539492
Local:          +10.895791
--------------------------
Free energy:   -266.680303
Extrapolated:  -266.410557

Fermi level: -3.22879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50838    0.23561
  0   295     -3.39340    0.20959
  0   296     -3.35778    0.19603
  0   297     -3.24700    0.13635

  1   294     -3.64207    0.24605
  1   295     -3.50986    0.23581
  1   296     -3.45976    0.22742
  1   297     -3.33975    0.18802



Forces in eV/Ang:
  0 Cu    0.01399    0.00359    0.04307
  1 Cu   -0.00474   -0.01287    0.04037
  2 Cu   -0.00982    0.00588    0.03848
  3 Cu    0.00150   -0.00565    0.04269
  4 Cu    0.04521   -0.00484   -0.06705
  5 Cu   -0.00029    0.01778   -0.05812
  6 Cu   -0.02171    0.05913    0.01180
  7 Cu   -0.02658    0.00761   -0.01899
  8 Cu    0.00304   -0.00489    0.00405
  9 Cu    0.00204   -0.00600   -0.00015
 10 Cu   -0.00162   -0.00382    0.00447
 11 Cu    0.00179   -0.00561    0.00026
 12 Cu    0.00725   -0.01401    0.00060
 13 Cu    0.00549   -0.01381   -0.00355
 14 Cu    0.01580   -0.00344   -0.00528
 15 Cu    0.00237   -0.00287    0.00808
 16 Cu    0.00591    0.01142    0.02840
 17 Cu   -0.00404    0.00491    0.03267
 18 Cu   -0.00211    0.00396    0.05351
 19 Cu    0.00618    0.01053    0.03961
 20 Cu   -0.00635   -0.00109   -0.04238
 21 Cu   -0.01975   -0.00045    0.01720
 22 Cu   -0.00672    0.01732   -0.03490
 23 Cu   -0.00043   -0.00469   -0.00216
 24 Cu   -0.00083   -0.00456   -0.00030
 25 Cu    0.00020   -0.00554    0.00027
 26 Cu    0.00028   -0.00564    0.00081
 27 Cu    0.00226   -0.01036    0.00085
 28 Cu    0.00134   -0.01119   -0.00049
 29 Cu    0.00338   -0.00853   -0.00077
 30 Cu   -0.00251   -0.00670    0.05487
 31 Cu    0.00454   -0.00747    0.04351
 32 Cu    0.01332    0.01878   -0.03965
 33 Cu   -0.03612   -0.00615   -0.08398
 34 Cu    0.00114   -0.00600   -0.00129
 35 Cu    0.00249   -0.00567    0.00065
 36 Cu    0.01347   -0.01459    0.01034
 37 Cu    0.00365   -0.01256    0.00126
 38 Cu   -0.00214    0.00512    0.05393
 39 Cu   -0.00040   -0.00390    0.04737
 40 Cu   -0.01234   -0.00247   -0.04026
 41 Cu    0.00671   -0.02997   -0.00270
 42 Cu    0.01502    0.06642   -0.05256
 43 Cu    0.00028   -0.00618    0.00007
 44 Cu   -0.00118   -0.00655   -0.00038
 45 Cu   -0.00266   -0.00547   -0.00260
 46 Cu    0.00245   -0.01040   -0.00022
 47 Cu    0.00406   -0.00536   -0.00144
 48 H    -0.00205    0.00339    0.00092
 49 H     0.01194    0.00321   -0.01048
 50 H    -0.00362    0.00541   -0.01135
 51 H    -0.00262   -0.00058   -0.01652
 52 H    -0.00214    0.01427   -0.00228
 53 H     0.00385   -0.00131   -0.00070
 54 H    -0.02349    0.01345    0.00294
 55 H    -0.00419    0.00422   -0.01001
 56 H    -0.00193   -0.00422   -0.00354
 57 H    -0.00076    0.00194    0.00873
 58 H    -0.00337   -0.00190   -0.00195
 59 H     0.00006   -0.00150   -0.00123
 60 H    -0.00103   -0.01161   -0.00511
 61 H    -0.00045   -0.00002   -0.00346
 62 H    -0.00187   -0.00194   -0.00744
 63 H    -0.00034   -0.00209   -0.00733
 64 H     0.00076   -0.00288    0.00114
 65 O    -0.00117   -0.00307   -0.00060
 66 O     0.00643    0.01164    0.00795
 67 O    -0.00129   -0.00054   -0.00489
 68 O    -0.00036   -0.00605    0.01677
 69 O     0.00134    0.00126   -0.00131
 70 O    -0.00002    0.00448    0.00065
 71 O     0.00717   -0.00288   -0.00124
 72 O    -0.00222   -0.00215    0.00406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162433    1.502425   14.193167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447862    3.721339   14.166424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722985    1.500556   14.199460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997355    3.722931   14.216592    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293739    4.473790   16.278672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024856    2.227265   16.290676    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721228    4.463831   16.386085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434345    2.240541   16.313516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726208    5.932576   14.222191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016597    8.167940   14.187701    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296867    5.943973   14.193916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578688    8.172750   14.183443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582548    6.696241   16.276800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294126    8.913128   16.283967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006909    6.697172   16.288315    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295164    1.495726   14.186090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589216    3.722878   14.193765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150601    4.466536   16.299987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558787    2.232321   16.270997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159171    5.941615   14.198951    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444092    8.170113   14.181252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722994    8.923814   16.264155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433862    6.722864   16.280966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151009    8.924960   16.258571    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287316    1.212855   20.027939    ( 0.0000,  0.0000,  0.0000)
  49 H      6.947610    2.054478   19.181051    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877338    2.054865   21.075292    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926769    4.251335   20.011104    ( 0.0000,  0.0000,  0.0000)
  52 H      2.388867    3.712079   17.236208    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623841    3.563544   20.082734    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026756    4.642361   19.023458    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525874    1.266364   20.915520    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256189    3.430508   20.317871    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435558    5.901775   20.779043    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730095    6.647591   20.962537    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802486    8.700242   20.045011    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015967    8.875463   19.050851    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599755    7.818609   20.438250    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981235    8.442436   18.959004    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690862    5.595491   20.450946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609156    7.194241   20.557300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469858    2.096219   20.016966    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896759    4.213079   19.773219    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097049    8.673174   19.912999    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900777    2.132196   21.243420    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037043    6.775447   21.065252    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822821    8.717121   20.005011    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106452    4.453744   19.989281    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155842    6.407451   20.832505    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:02  -5.03   +inf  -266.411267    3             
iter:   2  14:56:07  -6.11  -3.97  -266.411133    2             
iter:   3  14:57:12  -6.97  -4.03  -266.411046    2             
iter:   4  14:58:17  -5.96  -4.23  -266.411041    3             
iter:   5  14:59:22  -6.81  -4.41  -266.410983    2             
iter:   6  15:00:27  -6.88  -4.62  -266.410976    2             
iter:   7  15:01:32  -7.19  -4.75  -266.410969    2             
iter:   8  15:02:37  -8.17  -4.96  -266.410969    2             

Converged after 8 iterations.

Dipole moment: (31.373302, 24.436497, -1.101662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.361001
Potential:     +455.516301
External:        +0.000000
XC:            -125.192239
Entropy (-ST):   -0.539501
Local:          +10.895721
--------------------------
Free energy:   -266.680719
Extrapolated:  -266.410969

Fermi level: -3.22950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50908    0.23561
  0   295     -3.39412    0.20959
  0   296     -3.35844    0.19601
  0   297     -3.24770    0.13634

  1   294     -3.64279    0.24605
  1   295     -3.51082    0.23585
  1   296     -3.46047    0.22742
  1   297     -3.34047    0.18802



Forces in eV/Ang:
  0 Cu    0.01375    0.00412    0.04312
  1 Cu   -0.00465   -0.01347    0.04050
  2 Cu   -0.00989    0.00641    0.03839
  3 Cu    0.00132   -0.00638    0.04269
  4 Cu    0.04581   -0.00521   -0.06674
  5 Cu   -0.00035    0.01721   -0.05853
  6 Cu   -0.02153    0.05897    0.01238
  7 Cu   -0.02641    0.00729   -0.01958
  8 Cu    0.00393   -0.00431    0.00482
  9 Cu    0.00209   -0.00604    0.00113
 10 Cu   -0.00181   -0.00338    0.00594
 11 Cu    0.00217   -0.00569    0.00068
 12 Cu    0.00787   -0.01400    0.00058
 13 Cu    0.00390   -0.01320   -0.00193
 14 Cu    0.01563   -0.00229   -0.00533
 15 Cu    0.00467   -0.00512    0.01019
 16 Cu    0.00596    0.01083    0.02923
 17 Cu   -0.00368    0.00562    0.03325
 18 Cu   -0.00235    0.00353    0.05388
 19 Cu    0.00599    0.01110    0.04017
 20 Cu   -0.00640   -0.00155   -0.04178
 21 Cu   -0.01957   -0.00070    0.01837
 22 Cu   -0.00702    0.01704   -0.03340
 23 Cu    0.00089   -0.00444   -0.00226
 24 Cu   -0.00117   -0.00521    0.00046
 25 Cu    0.00008   -0.00612    0.00086
 26 Cu    0.00056   -0.00602    0.00123
 27 Cu    0.00235   -0.01002    0.00059
 28 Cu    0.00095   -0.01167    0.00014
 29 Cu    0.00401   -0.00706   -0.00036
 30 Cu   -0.00220   -0.00598    0.05477
 31 Cu    0.00463   -0.00828    0.04363
 32 Cu    0.01335    0.01828   -0.03993
 33 Cu   -0.03646   -0.00672   -0.08391
 34 Cu    0.00087   -0.00647   -0.00118
 35 Cu    0.00256   -0.00526    0.00149
 36 Cu    0.01275   -0.01076    0.01055
 37 Cu    0.00394   -0.01210    0.00176
 38 Cu   -0.00197    0.00468    0.05433
 39 Cu   -0.00057   -0.00333    0.04746
 40 Cu   -0.01257   -0.00302   -0.03996
 41 Cu    0.00672   -0.03025   -0.00236
 42 Cu    0.01500    0.06630   -0.05153
 43 Cu   -0.00014   -0.00676    0.00055
 44 Cu   -0.00026   -0.00658    0.00007
 45 Cu   -0.00314   -0.00359   -0.00018
 46 Cu    0.00286   -0.00915    0.00069
 47 Cu    0.00594   -0.00419    0.00081
 48 H     0.00031   -0.00113    0.00150
 49 H     0.01998    0.00381    0.00296
 50 H     0.00374    0.00374   -0.01112
 51 H    -0.00097   -0.00075   -0.01484
 52 H    -0.00817    0.00849   -0.00537
 53 H     0.00614    0.00241   -0.00100
 54 H    -0.02379    0.01507   -0.00822
 55 H    -0.00072    0.00918   -0.00586
 56 H    -0.00186   -0.00343    0.00040
 57 H     0.00118   -0.00081    0.00762
 58 H    -0.00203   -0.00127   -0.00179
 59 H     0.00187   -0.00107   -0.00157
 60 H     0.00050   -0.01036   -0.01109
 61 H     0.00006    0.00078   -0.00400
 62 H    -0.00134   -0.00131   -0.00457
 63 H    -0.00039   -0.00173   -0.00558
 64 H     0.00104   -0.00278    0.00140
 65 O    -0.01320    0.00261   -0.01627
 66 O     0.00511    0.00817    0.00751
 67 O    -0.00149   -0.00242   -0.00858
 68 O    -0.01132   -0.01046    0.01324
 69 O    -0.00269    0.00314   -0.00117
 70 O    -0.00298    0.00265    0.00632
 71 O     0.00449   -0.00928    0.01048
 72 O    -0.00171   -0.00135    0.00305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162613    1.501818   14.193303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448046    3.720719   14.166380    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723022    1.499972   14.199460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997633    3.722498   14.216568    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294696    4.472573   16.278815    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025134    2.225939   16.290469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722800    4.462936   16.385677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434682    2.240231   16.313904    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726200    5.932076   14.222118    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016597    8.167329   14.187602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296859    5.943416   14.193934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578575    8.172005   14.183473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582834    6.694754   16.277060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294200    8.911845   16.283880    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007302    6.695920   16.288296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295203    1.495242   14.186033    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589482    3.722429   14.193909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151865    4.464695   16.300762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.559215    2.231040   16.270907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159177    5.940910   14.199159    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443958    8.169394   14.181242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722958    8.922584   16.263757    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434063    6.721432   16.281065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151186    8.923824   16.258356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287503    1.212956   20.028030    ( 0.0000,  0.0000,  0.0000)
  49 H      6.949513    2.054919   19.179777    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876867    2.055640   21.073203    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926588    4.251562   20.008331    ( 0.0000,  0.0000,  0.0000)
  52 H      2.392962    3.712949   17.237338    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624386    3.563591   20.082606    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023566    4.644271   19.023744    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525395    1.267179   20.913586    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255893    3.430314   20.316080    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435606    5.901830   20.780046    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729862    6.647391   20.962369    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802488    8.699979   20.044841    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015698    8.873775   19.050191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599682    7.818559   20.437881    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981014    8.442343   18.958492    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690929    5.595336   20.449796    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609194    7.193984   20.557447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469774    2.096164   20.016742    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897095    4.213771   19.772230    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097014    8.673004   19.912484    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900417    2.132275   21.243149    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036830    6.775631   21.065220    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822790    8.717238   20.004817    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106852    4.453784   19.989062    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155700    6.407032   20.832426    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:24  -4.81   +inf  -266.411955    3             
iter:   2  15:05:29  -6.07  -3.97  -266.411682    2             
iter:   3  15:06:34  -6.70  -4.05  -266.411539    2             
iter:   4  15:07:39  -5.81  -4.17  -266.411475    2             
iter:   5  15:08:44  -6.74  -4.30  -266.411449    2             
iter:   6  15:09:49  -6.92  -4.56  -266.411412    2             
iter:   7  15:10:54  -6.76  -4.73  -266.411391    2             
iter:   8  15:11:59  -7.69  -4.93  -266.411396    2             

Converged after 8 iterations.

Dipole moment: (31.372295, 24.602060, -1.102566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.382089
Potential:     +455.530289
External:        +0.000000
XC:            -125.185562
Entropy (-ST):   -0.539503
Local:          +10.895717
--------------------------
Free energy:   -266.681148
Extrapolated:  -266.411396

Fermi level: -3.23045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50991    0.23560
  0   295     -3.39500    0.20957
  0   296     -3.35951    0.19606
  0   297     -3.24859    0.13631

  1   294     -3.64370    0.24605
  1   295     -3.51206    0.23588
  1   296     -3.46141    0.22742
  1   297     -3.34135    0.18798



Forces in eV/Ang:
  0 Cu    0.01396    0.00354    0.04299
  1 Cu   -0.00468   -0.01267    0.04038
  2 Cu   -0.00991    0.00580    0.03842
  3 Cu    0.00135   -0.00553    0.04263
  4 Cu    0.04548   -0.00580   -0.06720
  5 Cu   -0.00031    0.01690   -0.05767
  6 Cu   -0.02105    0.05861    0.01223
  7 Cu   -0.02662    0.00691   -0.01943
  8 Cu    0.00301   -0.00399    0.00314
  9 Cu    0.00169   -0.00520   -0.00002
 10 Cu   -0.00172   -0.00318    0.00412
 11 Cu    0.00176   -0.00723   -0.00071
 12 Cu    0.00781   -0.01462   -0.00045
 13 Cu    0.00689   -0.01237   -0.00357
 14 Cu    0.01401   -0.00104   -0.00467
 15 Cu    0.00461   -0.00581    0.00848
 16 Cu    0.00590    0.01150    0.02814
 17 Cu   -0.00410    0.00489    0.03251
 18 Cu   -0.00201    0.00399    0.05339
 19 Cu    0.00635    0.01039    0.03952
 20 Cu   -0.00645   -0.00197   -0.04321
 21 Cu   -0.01977   -0.00090    0.01614
 22 Cu   -0.00657    0.01658   -0.03435
 23 Cu    0.00005   -0.00459   -0.00358
 24 Cu   -0.00109   -0.00340   -0.00064
 25 Cu    0.00090   -0.00575   -0.00019
 26 Cu    0.00152   -0.00412    0.00063
 27 Cu    0.00404   -0.00816   -0.00035
 28 Cu    0.00234   -0.01026   -0.00147
 29 Cu    0.00327   -0.00546   -0.00130
 30 Cu   -0.00238   -0.00690    0.05487
 31 Cu    0.00464   -0.00737    0.04317
 32 Cu    0.01372    0.01784   -0.03848
 33 Cu   -0.03604   -0.00720   -0.08358
 34 Cu    0.00219   -0.00736   -0.00179
 35 Cu    0.00393   -0.00709    0.00085
 36 Cu    0.01243   -0.00785    0.00994
 37 Cu    0.00208   -0.01151   -0.00025
 38 Cu   -0.00224    0.00516    0.05388
 39 Cu   -0.00050   -0.00398    0.04732
 40 Cu   -0.01265   -0.00368   -0.04003
 41 Cu    0.00659   -0.03038   -0.00359
 42 Cu    0.01467    0.06553   -0.05239
 43 Cu    0.00072   -0.00685   -0.00019
 44 Cu   -0.00023   -0.00612   -0.00167
 45 Cu   -0.00216   -0.00350   -0.00042
 46 Cu    0.00283   -0.00837   -0.00032
 47 Cu    0.00460   -0.00424   -0.00118
 48 H    -0.00068   -0.00122    0.00183
 49 H     0.01563    0.00322   -0.00490
 50 H    -0.00086    0.00313   -0.00928
 51 H     0.00101   -0.00072   -0.01340
 52 H    -0.01330    0.00582   -0.00773
 53 H     0.00537    0.00013   -0.00025
 54 H    -0.02380    0.01407   -0.00162
 55 H    -0.00093    0.00581   -0.00478
 56 H    -0.00260   -0.00086    0.00381
 57 H     0.00244   -0.00189    0.00777
 58 H    -0.00115   -0.00054   -0.00142
 59 H     0.00115   -0.00064   -0.00144
 60 H    -0.00008   -0.01164   -0.00636
 61 H     0.00022    0.00140   -0.00453
 62 H    -0.00149   -0.00152   -0.00451
 63 H     0.00011   -0.00055   -0.00303
 64 H     0.00067   -0.00174    0.00189
 65 O    -0.00685    0.00331   -0.00564
 66 O     0.00410    0.00247    0.00846
 67 O    -0.00163   -0.00207   -0.00776
 68 O    -0.00449   -0.00521    0.01103
 69 O    -0.00505    0.00306   -0.00108
 70 O    -0.00081    0.00241    0.00008
 71 O     0.00413   -0.00531    0.00215
 72 O    -0.00072   -0.00257    0.00252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.162868    1.501108   14.193509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448272    3.719975   14.166344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723036    1.499296   14.199528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997971    3.721895   14.216517    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295854    4.471021   16.278950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025524    2.224342   16.290229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724683    4.462002   16.385155    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435102    2.239768   16.314450    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726203    5.931458   14.221972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016583    8.166630   14.187486    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296879    5.942721   14.193950    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578499    8.171152   14.183517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583221    6.693072   16.277322    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294329    8.910327   16.283763    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007786    6.694521   16.288244    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295279    1.494592   14.185954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589840    3.721808   14.194065    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153401    4.462666   16.301720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.559694    2.229496   16.270811    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159210    5.940048   14.199360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443824    8.168531   14.181197    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722888    8.921232   16.263339    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434336    6.719779   16.281160    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151470    8.922568   16.258115    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287693    1.213043   20.028189    ( 0.0000,  0.0000,  0.0000)
  49 H      6.951891    2.055447   19.178310    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876344    2.056531   21.070725    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926412    4.251832   20.005084    ( 0.0000,  0.0000,  0.0000)
  52 H      2.397711    3.713366   17.238409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625064    3.563652   20.082476    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019671    4.646579   19.024031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524862    1.268157   20.911376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255516    3.430133   20.314158    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435706    5.901850   20.781271    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729589    6.647167   20.962171    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802512    8.699686   20.044646    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015411    8.871711   19.049369    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599609    7.818549   20.437432    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980754    8.442237   18.957908    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690998    5.595171   20.448505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609240    7.193677   20.557658    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469560    2.096186   20.016383    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897501    4.214564   19.771221    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096948    8.672795   19.911831    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899924    2.132300   21.242904    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036492    6.775888   21.065176    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822740    8.717388   20.004613    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107331    4.453737   19.988872    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155528    6.406529   20.832397    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:47  -4.70   +inf  -266.413156    2             
iter:   2  15:14:52  -5.38  -3.63  -266.412602    2             
iter:   3  15:15:57  -6.29  -3.71  -266.411931    2             
iter:   4  15:17:02  -5.57  -4.13  -266.412015    2             
iter:   5  15:18:07  -6.66  -4.26  -266.411850    2             
iter:   6  15:19:12  -6.45  -4.42  -266.411796    2             
iter:   7  15:20:17  -6.89  -4.71  -266.411802    2             
iter:   8  15:21:22  -7.80  -4.84  -266.411806    2             

Converged after 8 iterations.

Dipole moment: (31.373835, 24.792962, -1.104768) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.407720
Potential:     +455.548491
External:        +0.000000
XC:            -125.178894
Entropy (-ST):   -0.539508
Local:          +10.896071
--------------------------
Free energy:   -266.681560
Extrapolated:  -266.411806

Fermi level: -3.23162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51095    0.23558
  0   295     -3.39616    0.20957
  0   296     -3.36070    0.19607
  0   297     -3.24972    0.13628

  1   294     -3.64491    0.24605
  1   295     -3.51352    0.23592
  1   296     -3.46257    0.22742
  1   297     -3.34254    0.18800



Forces in eV/Ang:
  0 Cu    0.01356    0.00409    0.04421
  1 Cu   -0.00458   -0.01342    0.04179
  2 Cu   -0.00994    0.00635    0.03975
  3 Cu    0.00109   -0.00647    0.04378
  4 Cu    0.04637   -0.00640   -0.06597
  5 Cu   -0.00063    0.01606   -0.05748
  6 Cu   -0.02066    0.05821    0.01369
  7 Cu   -0.02634    0.00667   -0.01949
  8 Cu    0.00375   -0.00353    0.00368
  9 Cu    0.00179   -0.00521    0.00163
 10 Cu   -0.00151   -0.00265    0.00521
 11 Cu    0.00258   -0.00684   -0.00041
 12 Cu    0.00870   -0.01374   -0.00125
 13 Cu    0.00515   -0.01194   -0.00181
 14 Cu    0.01302   -0.00123   -0.00627
 15 Cu    0.00610   -0.00982    0.00966
 16 Cu    0.00595    0.01084    0.03037
 17 Cu   -0.00344    0.00574    0.03442
 18 Cu   -0.00247    0.00366    0.05482
 19 Cu    0.00590    0.01107    0.04117
 20 Cu   -0.00618   -0.00250   -0.04151
 21 Cu   -0.01951   -0.00150    0.01833
 22 Cu   -0.00682    0.01608   -0.03163
 23 Cu    0.00198   -0.00410   -0.00365
 24 Cu   -0.00115   -0.00430    0.00049
 25 Cu    0.00069   -0.00643    0.00044
 26 Cu    0.00194   -0.00459    0.00099
 27 Cu    0.00362   -0.00714   -0.00176
 28 Cu    0.00190   -0.00999   -0.00036
 29 Cu    0.00449   -0.00312   -0.00164
 30 Cu   -0.00193   -0.00592    0.05592
 31 Cu    0.00478   -0.00843    0.04477
 32 Cu    0.01404    0.01719   -0.03806
 33 Cu   -0.03665   -0.00818   -0.08286
 34 Cu    0.00186   -0.00727   -0.00158
 35 Cu    0.00358   -0.00611    0.00179
 36 Cu    0.01082   -0.00583    0.00976
 37 Cu    0.00377   -0.01056    0.00062
 38 Cu   -0.00187    0.00478    0.05546
 39 Cu   -0.00072   -0.00336    0.04842
 40 Cu   -0.01294   -0.00445   -0.03897
 41 Cu    0.00632   -0.03085   -0.00283
 42 Cu    0.01454    0.06542   -0.05063
 43 Cu    0.00005   -0.00709    0.00009
 44 Cu    0.00055   -0.00578   -0.00081
 45 Cu   -0.00203   -0.00148    0.00247
 46 Cu    0.00340   -0.00511   -0.00060
 47 Cu    0.00624   -0.00261    0.00157
 48 H    -0.00419    0.00249    0.00161
 49 H     0.00473    0.00201   -0.02260
 50 H    -0.01070    0.00268   -0.00610
 51 H     0.00138   -0.00088   -0.01067
 52 H    -0.02101    0.00092   -0.01012
 53 H     0.00251   -0.00563    0.00079
 54 H    -0.02241    0.01056    0.01373
 55 H    -0.00294   -0.00193   -0.00460
 56 H    -0.00300    0.00057    0.00881
 57 H     0.00184    0.00048    0.00901
 58 H    -0.00240   -0.00008   -0.00137
 59 H    -0.00050    0.00005   -0.00140
 60 H    -0.00141   -0.01297    0.00189
 61 H    -0.00003    0.00196   -0.00524
 62 H    -0.00198   -0.00217   -0.00730
 63 H     0.00045    0.00038    0.00001
 64 H     0.00033   -0.00044    0.00250
 65 O     0.00753   -0.00075    0.01432
 66 O     0.00457   -0.00240    0.00766
 67 O    -0.00114   -0.00019   -0.00473
 68 O     0.00949    0.00308    0.00953
 69 O    -0.00277   -0.00089   -0.00245
 70 O     0.00330    0.00279   -0.01000
 71 O     0.00561    0.00455   -0.01554
 72 O    -0.00023   -0.00327    0.00117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.163223    1.500292   14.193806    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448548    3.719091   14.166358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723030    1.498528   14.199697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998398    3.721108   14.216443    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297257    4.469110   16.279056    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025994    2.222453   16.289999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726888    4.461021   16.384468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435648    2.239033   16.315201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726266    5.930719   14.221743    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016551    8.165810   14.187380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296926    5.941853   14.193980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578476    8.170168   14.183585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583711    6.691195   16.277554    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294510    8.908551   16.283639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008400    6.693009   16.288149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295388    1.493755   14.185858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590293    3.721017   14.194258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155203    4.460471   16.302877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560268    2.227676   16.270726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159258    5.939004   14.199560    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443711    8.167514   14.181130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722782    8.919787   16.262966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434704    6.717950   16.281243    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151911    8.921213   16.257910    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287807    1.213203   20.028421    ( 0.0000,  0.0000,  0.0000)
  49 H      6.954558    2.056046   19.176203    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875527    2.057547   21.067870    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926249    4.252156   20.001358    ( 0.0000,  0.0000,  0.0000)
  52 H      2.403108    3.713092   17.239359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625826    3.563594   20.082370    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014999    4.649259   19.024684    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524218    1.269142   20.908845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255036    3.430004   20.312193    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435850    5.901887   20.782778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729241    6.646930   20.961941    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802521    8.699376   20.044422    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015070    8.869183   19.048558    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599533    7.818599   20.436877    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980437    8.442102   18.957179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691077    5.595020   20.447122    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609288    7.193343   20.557959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469541    2.096201   20.016338    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897994    4.215360   19.770158    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096858    8.672589   19.911096    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899607    2.132463   21.242635    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036065    6.776133   21.065086    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822764    8.717583   20.004161    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107932    4.453825   19.988298    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155333    6.405914   20.832396    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:19  -4.54   +inf  -266.412913    2             
iter:   2  15:26:24  -5.91  -3.88  -266.412539    2             
iter:   3  15:27:29  -6.25  -4.00  -266.412354    2             
iter:   4  15:28:34  -5.77  -4.01  -266.412343    2             
iter:   5  15:29:39  -6.26  -4.13  -266.412317    3             
iter:   6  15:30:44  -6.55  -4.42  -266.412206    2             
iter:   7  15:31:49  -6.38  -4.61  -266.412183    2             
iter:   8  15:32:54  -7.41  -4.76  -266.412182    2             

Converged after 8 iterations.

Dipole moment: (31.374483, 25.005765, -1.106134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.440125
Potential:     +455.573459
External:        +0.000000
XC:            -125.172280
Entropy (-ST):   -0.539527
Local:          +10.896527
--------------------------
Free energy:   -266.681945
Extrapolated:  -266.412182

Fermi level: -3.23336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51275    0.23559
  0   295     -3.39786    0.20955
  0   296     -3.36252    0.19611
  0   297     -3.25137    0.13622

  1   294     -3.64665    0.24605
  1   295     -3.51570    0.23598
  1   296     -3.46434    0.22742
  1   297     -3.34418    0.18795



Forces in eV/Ang:
  0 Cu    0.01396    0.00343    0.04235
  1 Cu   -0.00467   -0.01236    0.03998
  2 Cu   -0.00996    0.00561    0.03784
  3 Cu    0.00127   -0.00537    0.04213
  4 Cu    0.04592   -0.00711   -0.06704
  5 Cu   -0.00011    0.01592   -0.05701
  6 Cu   -0.02026    0.05801    0.01260
  7 Cu   -0.02698    0.00615   -0.02001
  8 Cu    0.00241   -0.00287    0.00157
  9 Cu    0.00129   -0.00352    0.00151
 10 Cu   -0.00063   -0.00271    0.00264
 11 Cu    0.00207   -0.00790   -0.00126
 12 Cu    0.00877   -0.01224   -0.00034
 13 Cu    0.00917   -0.00979   -0.00189
 14 Cu    0.00989    0.00002   -0.00359
 15 Cu    0.00593   -0.00982    0.00626
 16 Cu    0.00574    0.01169    0.02751
 17 Cu   -0.00420    0.00480    0.03194
 18 Cu   -0.00183    0.00414    0.05283
 19 Cu    0.00646    0.01019    0.03891
 20 Cu   -0.00644   -0.00343   -0.04395
 21 Cu   -0.01956   -0.00190    0.01452
 22 Cu   -0.00647    0.01534   -0.03338
 23 Cu    0.00090   -0.00441   -0.00329
 24 Cu   -0.00090   -0.00241    0.00036
 25 Cu    0.00176   -0.00585    0.00052
 26 Cu    0.00256   -0.00325    0.00113
 27 Cu    0.00574   -0.00611   -0.00066
 28 Cu    0.00328   -0.00868    0.00003
 29 Cu    0.00336   -0.00249   -0.00116
 30 Cu   -0.00230   -0.00714    0.05423
 31 Cu    0.00469   -0.00721    0.04230
 32 Cu    0.01451    0.01655   -0.03717
 33 Cu   -0.03573   -0.00845   -0.08290
 34 Cu    0.00301   -0.00758   -0.00135
 35 Cu    0.00526   -0.00741    0.00219
 36 Cu    0.01033   -0.00258    0.00863
 37 Cu    0.00158   -0.00837    0.00183
 38 Cu   -0.00230    0.00528    0.05349
 39 Cu   -0.00053   -0.00413    0.04682
 40 Cu   -0.01317   -0.00566   -0.04004
 41 Cu    0.00659   -0.03115   -0.00539
 42 Cu    0.01420    0.06398   -0.05239
 43 Cu    0.00114   -0.00737    0.00120
 44 Cu    0.00099   -0.00536   -0.00142
 45 Cu    0.00033   -0.00385    0.00228
 46 Cu    0.00345   -0.00517   -0.00017
 47 Cu    0.00377   -0.00490    0.00109
 48 H    -0.00411    0.00115    0.00206
 49 H     0.01203    0.00297   -0.01189
 50 H    -0.00440    0.00119   -0.00567
 51 H     0.00110   -0.00101   -0.00806
 52 H    -0.02733    0.00108   -0.01188
 53 H     0.00436   -0.00325    0.00051
 54 H    -0.02422    0.01221    0.00464
 55 H    -0.00021    0.00174   -0.00017
 56 H    -0.00222   -0.00005    0.01539
 57 H     0.00157    0.00131    0.00991
 58 H    -0.00386   -0.00021   -0.00132
 59 H     0.00106    0.00084   -0.00161
 60 H     0.00030   -0.01230   -0.00474
 61 H    -0.00051    0.00220   -0.00578
 62 H    -0.00239   -0.00228   -0.00711
 63 H    -0.00035   -0.00092    0.00218
 64 H     0.00094   -0.00063    0.00388
 65 O    -0.00213    0.00076   -0.00161
 66 O     0.00409   -0.00497    0.00329
 67 O    -0.00011   -0.00043   -0.00501
 68 O    -0.00198   -0.00109    0.00480
 69 O    -0.00039   -0.00185   -0.00208
 70 O    -0.00006   -0.00019    0.00025
 71 O     0.00330   -0.00117   -0.00094
 72 O     0.00040    0.00103    0.00033

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.163669    1.499356   14.194155    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448872    3.718075   14.166437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723024    1.497634   14.199914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998926    3.720048   14.216309    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298980    4.466776   16.279153    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026678    2.220252   16.289790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729411    4.460015   16.383650    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436343    2.237941   16.316110    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726375    5.929808   14.221418    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016503    8.164890   14.187281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297041    5.940777   14.194029    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578541    8.169050   14.183689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584400    6.689098   16.277782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294796    8.906482   16.283519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009150    6.691368   16.288012    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295571    1.492666   14.185750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590921    3.719960   14.194508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157329    4.458164   16.304248    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560894    2.225564   16.270695    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159359    5.937714   14.199790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443636    8.166309   14.181019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722702    8.918146   16.262645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435195    6.715888   16.281324    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152480    8.919658   16.257737    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287824    1.213418   20.028765    ( 0.0000,  0.0000,  0.0000)
  49 H      6.957829    2.056766   19.173586    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874514    2.058682   21.064524    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926091    4.252556   19.997078    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409289    3.711821   17.240093    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626752    3.563455   20.082289    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009244    4.652479   19.025538    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523507    1.270249   20.906017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254441    3.429932   20.310354    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436044    5.901975   20.784684    ( 0.0000,  0.0000,  0.0000)
  58 H      6.728751    6.646674   20.961670    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802560    8.699066   20.044155    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014712    8.866061   19.047558    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599436    7.818738   20.436170    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980033    8.441929   18.956270    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691145    5.594849   20.445684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609358    7.192972   20.558423    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469482    2.096254   20.016217    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898579    4.216088   19.768870    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096768    8.672380   19.910248    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899165    2.132688   21.242168    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035595    6.776338   21.064951    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822782    8.717743   20.003698    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108617    4.453920   19.987669    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155130    6.405284   20.832402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:42  -4.43   +inf  -266.414321    3             
iter:   2  15:35:47  -5.26  -3.57  -266.413593    2             
iter:   3  15:36:52  -6.15  -3.64  -266.412756    2             
iter:   4  15:37:57  -5.08  -3.99  -266.413281    3             
iter:   5  15:39:02  -5.99  -4.18  -266.412635    2             
iter:   6  15:40:07  -5.95  -4.28  -266.412519    2             
iter:   7  15:41:11  -7.18  -4.59  -266.412511    2             
iter:   8  15:42:16  -7.57  -4.75  -266.412518    2             

Converged after 8 iterations.

Dipole moment: (31.367095, 25.257903, -1.108466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.474920
Potential:     +455.599723
External:        +0.000000
XC:            -125.164318
Entropy (-ST):   -0.539526
Local:          +10.896761
--------------------------
Free energy:   -266.682281
Extrapolated:  -266.412518

Fermi level: -3.23485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51417    0.23558
  0   295     -3.39935    0.20955
  0   296     -3.36405    0.19612
  0   297     -3.25279    0.13618

  1   294     -3.64822    0.24606
  1   295     -3.51759    0.23603
  1   296     -3.46582    0.22742
  1   297     -3.34572    0.18797



Forces in eV/Ang:
  0 Cu    0.01360    0.00365    0.04291
  1 Cu   -0.00444   -0.01246    0.04070
  2 Cu   -0.01010    0.00592    0.03870
  3 Cu    0.00087   -0.00554    0.04274
  4 Cu    0.04660   -0.00759   -0.06634
  5 Cu   -0.00079    0.01504   -0.05690
  6 Cu   -0.01920    0.05765    0.01344
  7 Cu   -0.02652    0.00583   -0.02030
  8 Cu    0.00223   -0.00301    0.00162
  9 Cu    0.00137   -0.00303    0.00364
 10 Cu    0.00009   -0.00234    0.00308
 11 Cu    0.00334   -0.00648   -0.00001
 12 Cu    0.00881   -0.00920    0.00076
 13 Cu    0.00715   -0.00726    0.00148
 14 Cu    0.00836   -0.00187   -0.00302
 15 Cu    0.00786   -0.01352    0.00666
 16 Cu    0.00594    0.01136    0.02867
 17 Cu   -0.00352    0.00489    0.03295
 18 Cu   -0.00234    0.00414    0.05313
 19 Cu    0.00607    0.01008    0.03949
 20 Cu   -0.00579   -0.00442   -0.04227
 21 Cu   -0.01902   -0.00281    0.01576
 22 Cu   -0.00640    0.01432   -0.03108
 23 Cu    0.00280   -0.00409   -0.00200
 24 Cu    0.00009   -0.00408    0.00148
 25 Cu    0.00183   -0.00639    0.00190
 26 Cu    0.00298   -0.00429    0.00164
 27 Cu    0.00528   -0.00595   -0.00046
 28 Cu    0.00412   -0.00856    0.00238
 29 Cu    0.00490   -0.00235    0.00008
 30 Cu   -0.00179   -0.00639    0.05467
 31 Cu    0.00486   -0.00754    0.04349
 32 Cu    0.01516    0.01576   -0.03655
 33 Cu   -0.03646   -0.00928   -0.08243
 34 Cu    0.00342   -0.00678   -0.00084
 35 Cu    0.00466   -0.00585    0.00326
 36 Cu    0.00926   -0.00148    0.00874
 37 Cu    0.00390   -0.00698    0.00389
 38 Cu   -0.00203    0.00523    0.05420
 39 Cu   -0.00082   -0.00428    0.04699
 40 Cu   -0.01367   -0.00718   -0.03903
 41 Cu    0.00625   -0.03217   -0.00537
 42 Cu    0.01363    0.06340   -0.05135
 43 Cu    0.00060   -0.00709    0.00226
 44 Cu    0.00093   -0.00528    0.00002
 45 Cu    0.00105   -0.00336    0.00575
 46 Cu    0.00399   -0.00284    0.00111
 47 Cu    0.00402   -0.00473    0.00520
 48 H    -0.00278   -0.00091    0.00249
 49 H     0.01874    0.00406    0.00070
 50 H     0.00317   -0.00010   -0.00440
 51 H     0.00134   -0.00130   -0.00494
 52 H    -0.03688   -0.00025   -0.01325
 53 H     0.00680    0.00059   -0.00030
 54 H    -0.02424    0.01265   -0.00402
 55 H     0.00147    0.00377    0.00427
 56 H    -0.00138   -0.00103    0.02168
 57 H     0.00303   -0.00294    0.00836
 58 H    -0.00232   -0.00098   -0.00128
 59 H     0.00167    0.00163   -0.00226
 60 H     0.00116   -0.01124   -0.00717
 61 H    -0.00014    0.00240   -0.00645
 62 H    -0.00192   -0.00121   -0.00333
 63 H    -0.00081   -0.00140    0.00475
 64 H    -0.00043    0.00189    0.00387
 65 O    -0.01280    0.00249   -0.01633
 66 O     0.00367   -0.00690    0.00119
 67 O     0.00010   -0.00097   -0.00998
 68 O    -0.01030   -0.00444    0.00352
 69 O    -0.00426    0.00346   -0.00089
 70 O    -0.00066   -0.00118    0.00260
 71 O     0.00125   -0.00763    0.00930
 72 O     0.00247    0.00065   -0.00067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H     |  
 |    |    Cu    Cu    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     1.164205    1.498283   14.194563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449251    3.716931   14.166658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723044    1.496613   14.200195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999608    3.718733   14.216152    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301051    4.464081   16.279274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027510    2.217798   16.289732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732219    4.458921   16.382707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437251    2.236327   16.317194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726597    5.928717   14.221032    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016470    8.163803   14.187228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297233    5.939454   14.194147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578715    8.167752   14.183850    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585289    6.686768   16.278011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295221    8.904098   16.283480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010099    6.689589   16.287870    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295841    1.491327   14.185652    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591716    3.718663   14.194854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159765    4.455773   16.305847    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.561648    2.223180   16.270789    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159499    5.936166   14.200085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443602    8.164901   14.180905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722671    8.916298   16.262494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435836    6.713644   16.281445    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153195    8.917885   16.257735    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287783    1.213626   20.029251    ( 0.0000,  0.0000,  0.0000)
  49 H      6.961998    2.057653   19.170819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873533    2.059916   21.060655    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925939    4.253048   19.992273    ( 0.0000,  0.0000,  0.0000)
  52 H      2.416247    3.709248   17.240548    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627934    3.563360   20.082211    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002272    4.656316   19.026331    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522772    1.271569   20.902980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253741    3.429905   20.308829    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436342    5.901980   20.786981    ( 0.0000,  0.0000,  0.0000)
  58 H      6.728158    6.646374   20.961358    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802649    8.698781   20.043821    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014361    8.862306   19.046268    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599330    7.818982   20.435281    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979550    8.441754   18.955296    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691189    5.594645   20.444260    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609409    7.192646   20.559073    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469029    2.096407   20.015523    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899241    4.216690   19.767230    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096689    8.672153   19.909119    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898300    2.132882   21.241398    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034950    6.776677   21.064811    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822773    8.717830   20.003300    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109317    4.453812   19.987316    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154985    6.404627   20.832386    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:04  -4.33   +inf  -266.413422    3             
iter:   2  15:45:09  -5.80  -3.86  -266.413172    2             
iter:   3  15:46:14  -5.30  -3.90  -266.413201    2             
iter:   4  15:47:19  -5.97  -3.94  -266.413381    2             
iter:   5  15:48:24  -5.96  -4.00  -266.412850    2             
iter:   6  15:49:29  -6.23  -4.31  -266.412789    2             
iter:   7  15:50:33  -6.46  -4.50  -266.412804    2             
iter:   8  15:51:38  -7.26  -4.69  -266.412816    2             
iter:   9  15:52:43  -7.18  -4.78  -266.412786    2             
iter:  10  15:53:48  -6.90  -4.90  -266.412787    2             
iter:  11  15:54:53  -8.19  -5.10  -266.412786    2             

Converged after 11 iterations.

Dipole moment: (31.354391, 25.548193, -1.108896) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.476920
Potential:     +455.593938
External:        +0.000000
XC:            -125.157397
Entropy (-ST):   -0.539533
Local:          +10.897360
--------------------------
Free energy:   -266.682552
Extrapolated:  -266.412786

Fermi level: -3.23534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51438    0.23554
  0   295     -3.39984    0.20955
  0   296     -3.36475    0.19621
  0   297     -3.25322    0.13614

  1   294     -3.64874    0.24606
  1   295     -3.51846    0.23608
  1   296     -3.46630    0.22742
  1   297     -3.34618    0.18796



Forces in eV/Ang:
  0 Cu    0.01359    0.00380    0.04302
  1 Cu   -0.00459   -0.01266    0.04095
  2 Cu   -0.00998    0.00606    0.03857
  3 Cu    0.00103   -0.00580    0.04274
  4 Cu    0.04687   -0.00896   -0.06622
  5 Cu   -0.00012    0.01409   -0.05644
  6 Cu   -0.01887    0.05647    0.01355
  7 Cu   -0.02705    0.00498   -0.02037
  8 Cu    0.00160   -0.00392   -0.00082
  9 Cu    0.00213   -0.00253    0.00185
 10 Cu    0.00169   -0.00386    0.00005
 11 Cu    0.00361   -0.00642   -0.00138
 12 Cu    0.00924   -0.00711   -0.00135
 13 Cu    0.00586   -0.00434    0.00068
 14 Cu    0.00593   -0.00876   -0.00055
 15 Cu    0.01285   -0.01515    0.00349
 16 Cu    0.00563    0.01127    0.02863
 17 Cu   -0.00363    0.00520    0.03282
 18 Cu   -0.00221    0.00399    0.05316
 19 Cu    0.00601    0.01028    0.03959
 20 Cu   -0.00638   -0.00503   -0.04209
 21 Cu   -0.01910   -0.00344    0.01494
 22 Cu   -0.00637    0.01313   -0.03052
 23 Cu    0.00346   -0.00362   -0.00302
 24 Cu    0.00054   -0.00397   -0.00028
 25 Cu    0.00124   -0.00594    0.00043
 26 Cu    0.00274   -0.00379   -0.00002
 27 Cu    0.00641   -0.00625   -0.00192
 28 Cu    0.00552   -0.00721   -0.00034
 29 Cu    0.00505   -0.00243   -0.00259
 30 Cu   -0.00189   -0.00628    0.05473
 31 Cu    0.00482   -0.00785    0.04332
 32 Cu    0.01564    0.01467   -0.03585
 33 Cu   -0.03567   -0.01061   -0.08183
 34 Cu    0.00369   -0.00670   -0.00148
 35 Cu    0.00509   -0.00633    0.00278
 36 Cu    0.00901   -0.00129    0.00304
 37 Cu    0.00367   -0.00754    0.00103
 38 Cu   -0.00187    0.00508    0.05413
 39 Cu   -0.00065   -0.00397    0.04700
 40 Cu   -0.01337   -0.00832   -0.03887
 41 Cu    0.00648   -0.03251   -0.00600
 42 Cu    0.01389    0.06229   -0.05106
 43 Cu    0.00220   -0.00708    0.00175
 44 Cu    0.00225   -0.00459   -0.00143
 45 Cu    0.00302   -0.00460    0.00417
 46 Cu    0.00496   -0.00099   -0.00176
 47 Cu    0.00270   -0.00570    0.00404
 48 H    -0.00627    0.00498    0.00057
 49 H     0.00005    0.00234   -0.02358
 50 H    -0.00841    0.00057    0.00140
 51 H     0.00387   -0.00191   -0.00091
 52 H    -0.04646    0.00277   -0.01425
 53 H     0.00144   -0.00531    0.00035
 54 H    -0.01738    0.00513    0.01571
 55 H    -0.00312   -0.00710    0.00435
 56 H    -0.00123   -0.00063    0.02435
 57 H     0.00059   -0.00053    0.00741
 58 H    -0.00198   -0.00234   -0.00171
 59 H     0.00021    0.00153   -0.00284
 60 H    -0.00001   -0.01015    0.00265
 61 H     0.00064    0.00261   -0.00727
 62 H    -0.00227   -0.00202   -0.00773
 63 H    -0.00066   -0.00018    0.00730
 64 H    -0.00111    0.00322    0.00318
 65 O     0.01464   -0.00148    0.01019
 66 O     0.00172   -0.01282   -0.00382
 67 O    -0.00099    0.00009   -0.00438
 68 O     0.00865    0.00933   -0.00445
 69 O     0.00068   -0.00158   -0.00056
 70 O     0.00228   -0.00706   -0.00970
 71 O    -0.00808    0.00995   -0.01207
 72 O     0.00288    0.00249   -0.00438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.164823    1.497004   14.194942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449723    3.715652   14.166985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723159    1.495372   14.200424    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000488    3.717110   14.215909    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303552    4.461032   16.279341    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028438    2.215165   16.289847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735254    4.457442   16.381721    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438593    2.234007   16.318352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726984    5.927424   14.220534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016474    8.162517   14.187161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297496    5.937848   14.194289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579011    8.166253   14.184010    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586457    6.684146   16.278184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295862    8.901391   16.283434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011293    6.687634   16.287615    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296218    1.489690   14.185548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592726    3.717052   14.195292    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162547    4.453294   16.307476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.562533    2.220448   16.270922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159752    5.934307   14.200435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443669    8.163273   14.180731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722778    8.914143   16.262485    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436695    6.711248   16.281499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154028    8.915805   16.257895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287536    1.214063   20.029834    ( 0.0000,  0.0000,  0.0000)
  49 H      6.966520    2.058672   19.166897    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872119    2.061305   21.056353    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925889    4.253655   19.986976    ( 0.0000,  0.0000,  0.0000)
  52 H      2.424083    3.704988   17.240613    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629207    3.563087   20.082165    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994066    4.660610   19.027843    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521814    1.272721   20.899661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252908    3.429967   20.307750    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436668    5.901985   20.789716    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727454    6.645974   20.960983    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802741    8.698523   20.043384    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013972    8.857806   19.045017    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599245    7.819366   20.434146    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978959    8.441550   18.954076    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691209    5.594461   20.442946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609412    7.192433   20.559927    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469197    2.096523   20.015189    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899903    4.216917   19.764920    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096578    8.671949   19.907882    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897670    2.133610   21.239890    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034290    6.776984   21.064683    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822849    8.717589   20.002488    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109653    4.454170   19.986444    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154930    6.404010   20.832195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:42  -4.21   +inf  -266.414904    2             
iter:   2  15:57:47  -5.20  -3.52  -266.414157    2             
iter:   3  15:58:52  -6.05  -3.60  -266.413358    2             
iter:   4  15:59:57  -5.40  -3.85  -266.413372    3             
iter:   5  16:01:02  -6.24  -3.98  -266.413105    3             
iter:   6  16:02:07  -6.25  -4.15  -266.412978    2             
iter:   7  16:03:12  -6.23  -4.42  -266.413011    2             
iter:   8  16:04:17  -7.13  -4.59  -266.413033    2             
iter:   9  16:05:22  -6.69  -4.58  -266.412979    2             
iter:  10  16:06:27  -8.00  -4.83  -266.412984    2             

Converged after 10 iterations.

Dipole moment: (31.327963, 25.888632, -1.110484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.555257
Potential:     +455.657816
External:        +0.000000
XC:            -125.143136
Entropy (-ST):   -0.539525
Local:          +10.897356
--------------------------
Free energy:   -266.682747
Extrapolated:  -266.412984

Fermi level: -3.23637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51529    0.23552
  0   295     -3.40088    0.20956
  0   296     -3.36589    0.19626
  0   297     -3.25415    0.13609

  1   294     -3.64990    0.24606
  1   295     -3.51998    0.23615
  1   296     -3.46731    0.22741
  1   297     -3.34724    0.18797



Forces in eV/Ang:
  0 Cu    0.01354    0.00386    0.04355
  1 Cu   -0.00451   -0.01255    0.04172
  2 Cu   -0.01004    0.00613    0.03903
  3 Cu    0.00084   -0.00577    0.04329
  4 Cu    0.04681   -0.00993   -0.06492
  5 Cu    0.00016    0.01308   -0.05540
  6 Cu   -0.01778    0.05556    0.01441
  7 Cu   -0.02720    0.00394   -0.02004
  8 Cu    0.00106   -0.00446   -0.00083
  9 Cu    0.00303   -0.00225    0.00269
 10 Cu    0.00335   -0.00432    0.00012
 11 Cu    0.00355   -0.00556    0.00025
 12 Cu    0.00679   -0.00307    0.00139
 13 Cu    0.00723   -0.00307    0.00269
 14 Cu    0.00425   -0.00965    0.00247
 15 Cu    0.01170   -0.01759   -0.00040
 16 Cu    0.00557    0.01125    0.02931
 17 Cu   -0.00374    0.00532    0.03353
 18 Cu   -0.00205    0.00395    0.05398
 19 Cu    0.00618    0.01026    0.04056
 20 Cu   -0.00634   -0.00628   -0.04106
 21 Cu   -0.01863   -0.00422    0.01443
 22 Cu   -0.00609    0.01181   -0.02840
 23 Cu    0.00356   -0.00344   -0.00093
 24 Cu    0.00162   -0.00319    0.00087
 25 Cu    0.00213   -0.00497    0.00104
 26 Cu    0.00276   -0.00390    0.00089
 27 Cu    0.00643   -0.00492    0.00145
 28 Cu    0.00553   -0.00511    0.00303
 29 Cu    0.00472   -0.00294    0.00041
 30 Cu   -0.00180   -0.00634    0.05528
 31 Cu    0.00493   -0.00785    0.04362
 32 Cu    0.01628    0.01331   -0.03428
 33 Cu   -0.03502   -0.01138   -0.08000
 34 Cu    0.00381   -0.00521    0.00065
 35 Cu    0.00441   -0.00556    0.00288
 36 Cu    0.00988   -0.00391    0.00575
 37 Cu    0.00499   -0.00517    0.00373
 38 Cu   -0.00199    0.00498    0.05493
 39 Cu   -0.00073   -0.00391    0.04790
 40 Cu   -0.01362   -0.01007   -0.03776
 41 Cu    0.00681   -0.03314   -0.00671
 42 Cu    0.01352    0.06075   -0.04999
 43 Cu    0.00270   -0.00519    0.00231
 44 Cu    0.00262   -0.00312    0.00084
 45 Cu    0.00568   -0.00552    0.00718
 46 Cu    0.00580    0.00073    0.00121
 47 Cu    0.00198   -0.00709    0.00625
 48 H     0.00104   -0.00611    0.00023
 49 H     0.01736    0.00440    0.00464
 50 H     0.00692    0.00023   -0.00027
 51 H     0.00408   -0.00166   -0.00053
 52 H    -0.05669    0.00892   -0.01328
 53 H     0.00505    0.00106   -0.00074
 54 H    -0.02090    0.01005   -0.00666
 55 H     0.00112    0.00441    0.01019
 56 H    -0.00280    0.00415    0.02108
 57 H     0.00007   -0.00147    0.00724
 58 H     0.00189   -0.00323   -0.00150
 59 H     0.00129    0.00144   -0.00372
 60 H     0.00322   -0.00861   -0.00973
 61 H     0.00129    0.00210   -0.00720
 62 H    -0.00208   -0.00118   -0.00631
 63 H    -0.00116    0.00012    0.00782
 64 H    -0.00153    0.00244    0.00340
 65 O    -0.01592    0.00791   -0.02167
 66 O     0.00270   -0.01666    0.00924
 67 O     0.00004   -0.00026   -0.00730
 68 O    -0.01167   -0.00771    0.00336
 69 O    -0.00246    0.00106   -0.00052
 70 O    -0.00154   -0.00560    0.00758
 71 O    -0.00405   -0.00351    0.01665
 72 O     0.00161    0.00248   -0.00392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.165505    1.495447   14.195281    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450348    3.714223   14.167487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723468    1.493834   14.200580    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001603    3.715155   14.215637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306438    4.457754   16.279470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029490    2.212395   16.290313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738444    4.455459   16.380837    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440363    2.230709   16.319391    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727573    5.925888   14.220007    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016570    8.161025   14.187132    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297883    5.935946   14.194490    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579450    8.164504   14.184212    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587952    6.681243   16.278453    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296748    8.898407   16.283542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012759    6.685439   16.287370    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296710    1.487768   14.185555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593952    3.715095   14.195838    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165752    4.450591   16.309235    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563616    2.217413   16.271230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160162    5.932169   14.200869    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443874    8.161454   14.180592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723171    8.911558   16.262786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437848    6.708739   16.281615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154953    8.913280   16.258355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287400    1.214249   20.030529    ( 0.0000,  0.0000,  0.0000)
  49 H      6.972316    2.059944   19.162919    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870903    2.062887   21.051393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925954    4.254461   19.981063    ( 0.0000,  0.0000,  0.0000)
  52 H      2.433088    3.698563   17.240234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630752    3.562915   20.082112    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984140    4.665709   19.029161    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520774    1.274244   20.896217    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251821    3.430401   20.306972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437004    5.901956   20.792982    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726806    6.645418   20.960548    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802885    8.698290   20.042783    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013688    8.852449   19.043217    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599218    7.819903   20.432731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978247    8.441362   18.952643    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691180    5.594331   20.441772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609343    7.192329   20.561053    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468657    2.097047   20.013764    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900587    4.216543   19.762349    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096483    8.671766   19.906390    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896329    2.134199   21.237771    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033465    6.777387   21.064580    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822841    8.717016   20.002004    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109719    4.454460   19.986317    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154925    6.403446   20.831816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:26  -4.09   +inf  -266.413800    3             
iter:   2  16:11:30  -5.51  -3.68  -266.413477    3             
iter:   3  16:12:35  -5.57  -3.76  -266.413320    3             
iter:   4  16:13:40  -5.80  -3.87  -266.413284    3             
iter:   5  16:14:45  -6.41  -3.88  -266.413023    2             
iter:   6  16:15:50  -6.37  -4.20  -266.412963    2             
iter:   7  16:16:55  -6.40  -4.34  -266.412994    2             
iter:   8  16:18:00  -7.14  -4.49  -266.412974    2             
iter:   9  16:19:05  -7.19  -4.60  -266.412955    2             
iter:  10  16:20:10  -7.22  -4.75  -266.412962    2             
iter:  11  16:21:15  -8.34  -5.00  -266.412958    2             

Converged after 11 iterations.

Dipole moment: (31.286002, 26.291805, -1.110177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.539924
Potential:     +455.636325
External:        +0.000000
XC:            -125.137457
Entropy (-ST):   -0.539536
Local:          +10.897866
--------------------------
Free energy:   -266.682726
Extrapolated:  -266.412958

Fermi level: -3.23636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51495    0.23548
  0   295     -3.40093    0.20958
  0   296     -3.36622    0.19640
  0   297     -3.25413    0.13608

  1   294     -3.65001    0.24607
  1   295     -3.52042    0.23621
  1   296     -3.46727    0.22741
  1   297     -3.34723    0.18798



Forces in eV/Ang:
  0 Cu    0.01339    0.00398    0.04347
  1 Cu   -0.00460   -0.01239    0.04184
  2 Cu   -0.01007    0.00612    0.03896
  3 Cu    0.00077   -0.00574    0.04328
  4 Cu    0.04681   -0.01141   -0.06398
  5 Cu    0.00042    0.01207   -0.05476
  6 Cu   -0.01660    0.05396    0.01527
  7 Cu   -0.02723    0.00303   -0.01989
  8 Cu    0.00087   -0.00502   -0.00235
  9 Cu    0.00330   -0.00254    0.00075
 10 Cu    0.00499   -0.00525   -0.00237
 11 Cu    0.00366   -0.00420    0.00013
 12 Cu    0.00634    0.00001   -0.00076
 13 Cu    0.00990   -0.00189   -0.00068
 14 Cu    0.00275   -0.01309    0.00163
 15 Cu    0.01065   -0.01619   -0.00713
 16 Cu    0.00545    0.01143    0.02902
 17 Cu   -0.00375    0.00529    0.03332
 18 Cu   -0.00200    0.00394    0.05355
 19 Cu    0.00633    0.01005    0.04021
 20 Cu   -0.00612   -0.00742   -0.04037
 21 Cu   -0.01812   -0.00544    0.01348
 22 Cu   -0.00566    0.01009   -0.02656
 23 Cu    0.00333   -0.00314    0.00061
 24 Cu    0.00322   -0.00297    0.00002
 25 Cu    0.00299   -0.00365    0.00008
 26 Cu    0.00230   -0.00398   -0.00031
 27 Cu    0.00636   -0.00538   -0.00120
 28 Cu    0.00591   -0.00302    0.00026
 29 Cu    0.00489   -0.00464   -0.00256
 30 Cu   -0.00162   -0.00639    0.05510
 31 Cu    0.00507   -0.00788    0.04349
 32 Cu    0.01711    0.01179   -0.03300
 33 Cu   -0.03402   -0.01274   -0.07845
 34 Cu    0.00396   -0.00368    0.00057
 35 Cu    0.00436   -0.00433    0.00187
 36 Cu    0.00988   -0.00872    0.00127
 37 Cu    0.00622   -0.00299    0.00102
 38 Cu   -0.00196    0.00503    0.05473
 39 Cu   -0.00089   -0.00398    0.04755
 40 Cu   -0.01370   -0.01175   -0.03696
 41 Cu    0.00707   -0.03366   -0.00757
 42 Cu    0.01324    0.05880   -0.04937
 43 Cu    0.00365   -0.00395    0.00202
 44 Cu    0.00301   -0.00170    0.00084
 45 Cu    0.00923   -0.00716    0.00226
 46 Cu    0.00647    0.00048   -0.00337
 47 Cu    0.00037   -0.00756    0.00174
 48 H    -0.00847    0.01009   -0.00337
 49 H    -0.00916    0.00241   -0.03570
 50 H    -0.01357    0.00204    0.00479
 51 H     0.00203   -0.00324    0.00279
 52 H    -0.06963    0.01815   -0.01165
 53 H    -0.00242   -0.00699    0.00123
 54 H    -0.01372    0.00135    0.02756
 55 H    -0.00615   -0.01185    0.00534
 56 H     0.00059   -0.00732    0.02513
 57 H    -0.00187   -0.00031    0.00654
 58 H     0.00152   -0.00385   -0.00156
 59 H    -0.00192    0.00007   -0.00342
 60 H     0.00031   -0.01033    0.01349
 61 H     0.00118    0.00071   -0.00572
 62 H    -0.00196   -0.00014   -0.00620
 63 H    -0.00219    0.00020    0.00684
 64 H    -0.00293    0.00195    0.00203
 65 O     0.02799   -0.00899    0.02608
 66 O     0.00022    0.00056    0.00232
 67 O    -0.00250    0.00120   -0.00756
 68 O     0.02167    0.00830    0.01020
 69 O     0.00357    0.00015    0.00173
 70 O     0.00407   -0.00485   -0.01812
 71 O    -0.01099    0.01629   -0.02154
 72 O     0.00236    0.00252   -0.00140

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166234    1.493545   14.195490    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451145    3.712611   14.168090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724073    1.491906   14.200507    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002983    3.712898   14.215323    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309700    4.454385   16.279555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030737    2.209557   16.291051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741675    4.452732   16.380044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442489    2.226382   16.319918    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728372    5.924089   14.219537    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016850    8.159313   14.187101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298452    5.933782   14.194708    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580017    8.162472   14.184396    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589786    6.678011   16.278687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297901    8.895236   16.283676    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014525    6.682877   16.286981    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297311    1.485614   14.185700    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595399    3.712812   14.196443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169376    4.447397   16.310859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564952    2.214163   16.271587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160795    5.929792   14.201372    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444248    8.159496   14.180492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724054    8.908389   16.263168    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439346    6.706076   16.281554    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155874    8.910224   16.258908    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286894    1.215016   20.031163    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978138    2.061386   19.156746    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868804    2.064806   21.045912    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926016    4.255463   19.974597    ( 0.0000,  0.0000,  0.0000)
  52 H      2.443492    3.689677   17.239395    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632189    3.562443   20.082163    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972615    4.671262   19.032079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519234    1.275352   20.892303    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250604    3.430685   20.306648    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437249    5.901963   20.796807    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726208    6.644675   20.960050    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802914    8.698012   20.042016    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013366    8.846009   19.042032    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599253    7.820544   20.431102    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977411    8.441257   18.950996    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691044    5.594289   20.440679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609126    7.192336   20.562425    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469653    2.097135   20.013641    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901129    4.216458   19.759035    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096276    8.671693   19.904620    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895936    2.135527   21.235229    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032780    6.777861   21.064637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823036    8.716113   20.000526    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109092    4.455739   19.984996    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155018    6.402949   20.831367    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:15  -3.95   +inf  -266.414956    3             
iter:   2  16:26:20  -5.17  -3.48  -266.413861    3             
iter:   3  16:27:24  -5.86  -3.57  -266.413273    2             
iter:   4  16:28:29  -5.28  -3.67  -266.413076    3             
iter:   5  16:29:34  -5.80  -3.82  -266.412640    3             
iter:   6  16:30:39  -5.93  -4.00  -266.412452    2             
iter:   7  16:31:44  -6.03  -4.25  -266.412514    2             
iter:   8  16:32:49  -6.77  -4.40  -266.412541    2             
iter:   9  16:33:54  -6.38  -4.37  -266.412443    2             
iter:  10  16:34:59  -7.70  -4.57  -266.412451    2             

Converged after 10 iterations.

Dipole moment: (31.219979, 26.763554, -1.110858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.692980
Potential:     +455.769217
External:        +0.000000
XC:            -125.116501
Entropy (-ST):   -0.539510
Local:          +10.897567
--------------------------
Free energy:   -266.682206
Extrapolated:  -266.412451

Fermi level: -3.23693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51534    0.23545
  0   295     -3.40155    0.20960
  0   296     -3.36692    0.19646
  0   297     -3.25470    0.13608

  1   294     -3.65080    0.24608
  1   295     -3.52158    0.23628
  1   296     -3.46771    0.22738
  1   297     -3.34787    0.18800



Forces in eV/Ang:
  0 Cu    0.01326    0.00414    0.04361
  1 Cu   -0.00447   -0.01243    0.04236
  2 Cu   -0.01003    0.00629    0.03930
  3 Cu    0.00052   -0.00585    0.04354
  4 Cu    0.04682   -0.01236   -0.06270
  5 Cu    0.00043    0.01066   -0.05507
  6 Cu   -0.01475    0.05250    0.01610
  7 Cu   -0.02645    0.00163   -0.02085
  8 Cu    0.00150   -0.00526   -0.00092
  9 Cu    0.00489   -0.00427   -0.00007
 10 Cu    0.00601   -0.00396    0.00014
 11 Cu    0.00280   -0.00232    0.00311
 12 Cu    0.00152    0.00372    0.00248
 13 Cu    0.01300   -0.00418   -0.00156
 14 Cu    0.00332   -0.00604    0.00270
 15 Cu    0.00475   -0.01999   -0.01394
 16 Cu    0.00537    0.01140    0.02939
 17 Cu   -0.00375    0.00532    0.03382
 18 Cu   -0.00195    0.00397    0.05373
 19 Cu    0.00639    0.00997    0.04073
 20 Cu   -0.00551   -0.00910   -0.03950
 21 Cu   -0.01722   -0.00660    0.01280
 22 Cu   -0.00500    0.00836   -0.02376
 23 Cu    0.00356   -0.00322    0.00362
 24 Cu    0.00516   -0.00263    0.00144
 25 Cu    0.00388   -0.00215   -0.00007
 26 Cu    0.00201   -0.00405    0.00046
 27 Cu    0.00499   -0.00386    0.00287
 28 Cu    0.00478   -0.00196    0.00421
 29 Cu    0.00406   -0.00647    0.00222
 30 Cu   -0.00153   -0.00616    0.05509
 31 Cu    0.00519   -0.00801    0.04375
 32 Cu    0.01762    0.00999   -0.03212
 33 Cu   -0.03332   -0.01355   -0.07689
 34 Cu    0.00368   -0.00134    0.00228
 35 Cu    0.00255   -0.00238    0.00047
 36 Cu    0.01471   -0.01349    0.01057
 37 Cu    0.00898   -0.00063    0.00368
 38 Cu   -0.00199    0.00496    0.05518
 39 Cu   -0.00098   -0.00393    0.04777
 40 Cu   -0.01392   -0.01404   -0.03543
 41 Cu    0.00740   -0.03458   -0.00871
 42 Cu    0.01275    0.05684   -0.04842
 43 Cu    0.00350   -0.00081    0.00131
 44 Cu    0.00247    0.00024    0.00349
 45 Cu    0.01067   -0.00621    0.00340
 46 Cu    0.00750   -0.00165    0.00293
 47 Cu    0.00197   -0.00705    0.00243
 48 H     0.01346   -0.02296   -0.00271
 49 H     0.05066    0.00824    0.06520
 50 H     0.03603   -0.00190   -0.00488
 51 H    -0.00634   -0.00193    0.00312
 52 H    -0.08490    0.03061   -0.00749
 53 H     0.01006    0.01538   -0.00119
 54 H    -0.02565    0.01960   -0.04425
 55 H     0.01055    0.02427    0.01902
 56 H    -0.00490    0.00639    0.01135
 57 H     0.00112   -0.00323    0.00590
 58 H     0.00512   -0.00151   -0.00033
 59 H     0.00523   -0.00058   -0.00533
 60 H     0.01118   -0.00452   -0.03539
 61 H     0.00214    0.00046   -0.00541
 62 H    -0.00217   -0.00000   -0.00858
 63 H    -0.00337    0.00025    0.00532
 64 H    -0.00200   -0.00178    0.00253
 65 O    -0.07203    0.02129   -0.08553
 66 O     0.01232   -0.00941    0.03299
 67 O     0.00205   -0.00142   -0.00737
 68 O    -0.04889   -0.03885    0.02987
 69 O    -0.00279    0.00754    0.00079
 70 O    -0.01510    0.00250    0.04702
 71 O     0.00690   -0.03443    0.06228
 72 O    -0.00157    0.00158    0.00111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166244    1.493474   14.195477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451193    3.712557   14.168105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724142    1.491841   14.200481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003023    3.712861   14.215345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309709    4.454415   16.279581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030783    2.209531   16.291115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741666    4.452661   16.380083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442474    2.226135   16.319731    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728414    5.924035   14.219586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016907    8.159274   14.187116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298496    5.933749   14.194709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580036    8.162417   14.184399    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589831    6.677969   16.278724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297934    8.895221   16.283725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014569    6.682785   16.287005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297320    1.485598   14.185753    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595417    3.712769   14.196435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169489    4.447254   16.310915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565020    2.214154   16.271624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160836    5.929784   14.201375    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444274    8.159493   14.180529    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724164    8.908280   16.263194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439420    6.706021   16.281586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155881    8.910123   16.258932    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287060    1.214776   20.031158    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978786    2.061479   19.157402    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869162    2.064837   21.045692    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925917    4.255534   19.974487    ( 0.0000,  0.0000,  0.0000)
  52 H      2.443850    3.689148   17.239328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632295    3.562630   20.082161    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972158    4.671549   19.031624    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519309    1.275667   20.892340    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250512    3.430816   20.306561    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437263    5.901942   20.796909    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726261    6.644667   20.960055    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802967    8.697996   20.041964    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013476    8.845851   19.041628    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599277    7.820564   20.431070    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977385    8.441281   18.950935    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691009    5.594316   20.440674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609109    7.192323   20.562484    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468881    2.097374   20.012696    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901220    4.216424   19.759196    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096305    8.671691   19.904574    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895355    2.135176   21.235328    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032743    6.777959   21.064663    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822867    8.716126   20.001034    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109138    4.455394   19.985664    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154996    6.402956   20.831383    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:10  -5.41   +inf  -266.414031    3             
iter:   2  16:42:15  -5.34  -3.61  -266.413592    2             
iter:   3  16:43:19  -6.20  -3.74  -266.412643    2             
iter:   4  16:44:24  -6.17  -4.31  -266.412649    3             
iter:   5  16:45:29  -6.97  -4.51  -266.412628    2             
iter:   6  16:46:33  -7.13  -4.56  -266.412611    2             
iter:   7  16:47:38  -7.26  -4.87  -266.412589    2             
iter:   8  16:48:43  -8.10  -4.96  -266.412587    2             

Converged after 8 iterations.

Dipole moment: (31.214101, 26.776252, -1.109466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.546925
Potential:     +455.635387
External:        +0.000000
XC:            -125.129292
Entropy (-ST):   -0.539552
Local:          +10.898019
--------------------------
Free energy:   -266.682363
Extrapolated:  -266.412587

Fermi level: -3.23636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51471    0.23544
  0   295     -3.40100    0.20960
  0   296     -3.36649    0.19651
  0   297     -3.25420    0.13612

  1   294     -3.65021    0.24608
  1   295     -3.52099    0.23628
  1   296     -3.46713    0.22738
  1   297     -3.34723    0.18797



Forces in eV/Ang:
  0 Cu    0.01321    0.00388    0.04213
  1 Cu   -0.00418   -0.01173    0.04092
  2 Cu   -0.01037    0.00595    0.03810
  3 Cu    0.00024   -0.00518    0.04212
  4 Cu    0.04702   -0.01165   -0.06368
  5 Cu    0.00027    0.01055   -0.05583
  6 Cu   -0.01496    0.05319    0.01492
  7 Cu   -0.02644    0.00168   -0.02157
  8 Cu    0.00196   -0.00570   -0.00173
  9 Cu    0.00555   -0.00428   -0.00177
 10 Cu    0.00592   -0.00472   -0.00156
 11 Cu    0.00277   -0.00228    0.00124
 12 Cu    0.00349    0.00120   -0.00251
 13 Cu    0.01271   -0.00421   -0.00705
 14 Cu    0.00338   -0.01202    0.00067
 15 Cu    0.00844   -0.01548   -0.01293
 16 Cu    0.00562    0.01164    0.02838
 17 Cu   -0.00373    0.00467    0.03285
 18 Cu   -0.00191    0.00426    0.05273
 19 Cu    0.00667    0.00932    0.03955
 20 Cu   -0.00531   -0.01008   -0.04101
 21 Cu   -0.01723   -0.00676    0.01183
 22 Cu   -0.00516    0.00841   -0.02583
 23 Cu    0.00387   -0.00404    0.00211
 24 Cu    0.00468   -0.00341   -0.00020
 25 Cu    0.00250   -0.00270   -0.00232
 26 Cu    0.00211   -0.00387   -0.00135
 27 Cu    0.00608   -0.00579   -0.00132
 28 Cu    0.00477   -0.00137   -0.00215
 29 Cu    0.00334   -0.00688   -0.00298
 30 Cu   -0.00116   -0.00651    0.05372
 31 Cu    0.00514   -0.00738    0.04222
 32 Cu    0.01788    0.00972   -0.03334
 33 Cu   -0.03309   -0.01319   -0.07854
 34 Cu    0.00373   -0.00174    0.00145
 35 Cu    0.00317   -0.00325   -0.00019
 36 Cu    0.01247   -0.01406    0.00262
 37 Cu    0.00843   -0.00197   -0.00279
 38 Cu   -0.00229    0.00526    0.05402
 39 Cu   -0.00128   -0.00454    0.04672
 40 Cu   -0.01391   -0.01467   -0.03685
 41 Cu    0.00734   -0.03556   -0.00945
 42 Cu    0.01311    0.05684   -0.04980
 43 Cu    0.00492   -0.00225   -0.00010
 44 Cu    0.00319   -0.00001    0.00137
 45 Cu    0.01146   -0.00680   -0.00089
 46 Cu    0.00854   -0.00277   -0.00294
 47 Cu    0.00174   -0.00600   -0.00327
 48 H    -0.00115    0.00150   -0.00521
 49 H     0.00052    0.00343   -0.00970
 50 H    -0.00162   -0.00016    0.00570
 51 H     0.00102   -0.00318    0.00638
 52 H    -0.08600    0.03160   -0.00835
 53 H    -0.00282   -0.00129    0.00170
 54 H    -0.00992    0.00328    0.00830
 55 H    -0.00047   -0.00275    0.01109
 56 H    -0.00123   -0.00298    0.01683
 57 H    -0.00088    0.00011    0.00385
 58 H     0.00340   -0.00135   -0.00015
 59 H    -0.00207   -0.00175   -0.00420
 60 H     0.00334   -0.00584    0.00481
 61 H     0.00184   -0.00022   -0.00439
 62 H    -0.00161   -0.00001   -0.00750
 63 H    -0.00304    0.00083    0.00588
 64 H    -0.00269   -0.00021    0.00069
 65 O     0.00902   -0.00096    0.00330
 66 O    -0.00165    0.00060    0.01442
 67 O    -0.00355    0.00039   -0.00518
 68 O     0.00605   -0.00263    0.01602
 69 O     0.00369   -0.00053    0.00437
 70 O    -0.00045   -0.00647   -0.00378
 71 O    -0.01304    0.00716    0.00154
 72 O    -0.00001    0.00140    0.00207

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166248    1.493455   14.195472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451206    3.712544   14.168104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724159    1.491823   14.200470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003033    3.712852   14.215346    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309716    4.454416   16.279574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030794    2.209524   16.291116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741664    4.452627   16.380087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442481    2.226085   16.319687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728426    5.924019   14.219594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016919    8.159262   14.187116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298503    5.933739   14.194703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580041    8.162403   14.184395    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589845    6.677953   16.278722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297942    8.895218   16.283720    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014578    6.682761   16.286997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297322    1.485593   14.185764    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595422    3.712756   14.196432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169511    4.447217   16.310907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565036    2.214148   16.271615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160850    5.929778   14.201372    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444283    8.159492   14.180532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724194    8.908251   16.263189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439441    6.706004   16.281578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155882    8.910101   16.258923    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287062    1.214783   20.031150    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978810    2.061489   19.157362    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869148    2.064849   21.045666    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925912    4.255549   19.974468    ( 0.0000,  0.0000,  0.0000)
  52 H      2.443934    3.689020   17.239309    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632287    3.562631   20.082168    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972088    4.671576   19.031653    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519297    1.275672   20.892328    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250499    3.430823   20.306554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437261    5.901945   20.796929    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726269    6.644666   20.960057    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802961    8.697989   20.041954    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013483    8.845808   19.041637    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599283    7.820567   20.431064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977380    8.441286   18.950922    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691002    5.594324   20.440674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609103    7.192324   20.562493    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468909    2.097373   20.012702    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901205    4.216443   19.759186    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096296    8.671695   19.904568    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895360    2.135188   21.235315    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032751    6.777962   21.064680    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822865    8.716105   20.001022    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109095    4.455421   19.985665    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154995    6.402957   20.831389    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:21  -5.78   +inf  -266.413555    2             
iter:   2  16:54:26  -5.60  -3.76  -266.413126    2             
iter:   3  16:55:30  -6.42  -3.94  -266.412648    2             
iter:   4  16:56:35  -7.39  -4.61  -266.412619    2             
iter:   5  16:57:40  -7.54  -4.77  -266.412598    2             

Converged after 5 iterations.

Dipole moment: (31.212815, 26.779252, -1.110483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.704047
Potential:     +455.776583
External:        +0.000000
XC:            -125.113854
Entropy (-ST):   -0.539519
Local:          +10.898479
--------------------------
Free energy:   -266.682358
Extrapolated:  -266.412598

Fermi level: -3.23678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51511    0.23544
  0   295     -3.40140    0.20959
  0   296     -3.36686    0.19649
  0   297     -3.25457    0.13609

  1   294     -3.65065    0.24608
  1   295     -3.52141    0.23628
  1   296     -3.46754    0.22738
  1   297     -3.34769    0.18799



Forces in eV/Ang:
  0 Cu    0.01327    0.00393    0.04335
  1 Cu   -0.00446   -0.01210    0.04211
  2 Cu   -0.01013    0.00602    0.03916
  3 Cu    0.00054   -0.00549    0.04336
  4 Cu    0.04707   -0.01239   -0.06293
  5 Cu    0.00066    0.01056   -0.05487
  6 Cu   -0.01518    0.05251    0.01581
  7 Cu   -0.02665    0.00163   -0.02049
  8 Cu    0.00190   -0.00581   -0.00172
  9 Cu    0.00513   -0.00440   -0.00113
 10 Cu    0.00591   -0.00530   -0.00155
 11 Cu    0.00279   -0.00255    0.00128
 12 Cu    0.00377    0.00197    0.00103
 13 Cu    0.01257   -0.00429   -0.00336
 14 Cu    0.00384   -0.01112    0.00263
 15 Cu    0.00850   -0.01568   -0.01047
 16 Cu    0.00538    0.01164    0.02912
 17 Cu   -0.00377    0.00502    0.03362
 18 Cu   -0.00194    0.00419    0.05358
 19 Cu    0.00645    0.00968    0.04041
 20 Cu   -0.00558   -0.00941   -0.04003
 21 Cu   -0.01737   -0.00679    0.01245
 22 Cu   -0.00510    0.00836   -0.02483
 23 Cu    0.00348   -0.00343    0.00315
 24 Cu    0.00452   -0.00302    0.00057
 25 Cu    0.00283   -0.00229   -0.00127
 26 Cu    0.00206   -0.00370   -0.00051
 27 Cu    0.00641   -0.00539    0.00147
 28 Cu    0.00515   -0.00223    0.00136
 29 Cu    0.00319   -0.00657   -0.00022
 30 Cu   -0.00146   -0.00646    0.05479
 31 Cu    0.00513   -0.00768    0.04332
 32 Cu    0.01772    0.00976   -0.03220
 33 Cu   -0.03288   -0.01373   -0.07737
 34 Cu    0.00378   -0.00222    0.00120
 35 Cu    0.00344   -0.00334    0.00036
 36 Cu    0.01183   -0.01294    0.00280
 37 Cu    0.00851   -0.00235    0.00238
 38 Cu   -0.00204    0.00523    0.05488
 39 Cu   -0.00104   -0.00426    0.04750
 40 Cu   -0.01372   -0.01410   -0.03600
 41 Cu    0.00744   -0.03486   -0.00865
 42 Cu    0.01322    0.05676   -0.04893
 43 Cu    0.00492   -0.00199    0.00149
 44 Cu    0.00337    0.00007    0.00245
 45 Cu    0.01098   -0.00793    0.00077
 46 Cu    0.00827   -0.00211   -0.00057
 47 Cu    0.00179   -0.00707    0.00048
 48 H    -0.00084    0.00086   -0.00553
 49 H     0.00131    0.00298   -0.00885
 50 H    -0.00162    0.00006    0.00568
 51 H     0.00078   -0.00341    0.00673
 52 H    -0.08595    0.03137   -0.00822
 53 H    -0.00293   -0.00064    0.00156
 54 H    -0.00992    0.00344    0.00802
 55 H    -0.00037   -0.00273    0.01088
 56 H    -0.00131   -0.00310    0.01673
 57 H    -0.00075   -0.00030    0.00381
 58 H     0.00342   -0.00127   -0.00007
 59 H    -0.00177   -0.00172   -0.00405
 60 H     0.00380   -0.00559    0.00416
 61 H     0.00164   -0.00009   -0.00436
 62 H    -0.00176    0.00026   -0.00710
 63 H    -0.00288    0.00085    0.00600
 64 H    -0.00277   -0.00009    0.00071
 65 O     0.01264   -0.00134    0.00306
 66 O    -0.00168    0.00029    0.01362
 67 O    -0.00310   -0.00053   -0.00616
 68 O     0.00739   -0.00100    0.01466
 69 O     0.00362   -0.00072    0.00506
 70 O     0.00068   -0.00623   -0.00425
 71 O    -0.01430    0.00863    0.00040
 72 O    -0.00012    0.00134    0.00241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166255    1.493417   14.195461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451233    3.712516   14.168104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724192    1.491784   14.200448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003053    3.712833   14.215347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309732    4.454420   16.279570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030816    2.209510   16.291129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741662    4.452562   16.380102    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442495    2.225986   16.319606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728447    5.923990   14.219613    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016945    8.159240   14.187117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298519    5.933721   14.194695    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580051    8.162377   14.184390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589874    6.677923   16.278726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297959    8.895211   16.283720    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014595    6.682714   16.286989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297327    1.485581   14.185785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595435    3.712730   14.196426    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169553    4.447146   16.310892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565068    2.214135   16.271614    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160879    5.929767   14.201370    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444300    8.159489   14.180543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724251    8.908189   16.263184    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439483    6.705972   16.281569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155884    8.910053   16.258915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287066    1.214795   20.031133    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978863    2.061508   19.157285    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869121    2.064875   21.045615    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925902    4.255576   19.974432    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444102    3.688764   17.239271    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632269    3.562636   20.082182    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971946    4.671631   19.031712    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519275    1.275682   20.892304    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250473    3.430837   20.306541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437257    5.901952   20.796969    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726286    6.644663   20.960060    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802948    8.697975   20.041934    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013497    8.845723   19.041653    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599293    7.820573   20.431054    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977370    8.441299   18.950899    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690987    5.594340   20.440675    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609090    7.192326   20.562512    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468976    2.097371   20.012714    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901175    4.216480   19.759163    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096281    8.671701   19.904554    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895374    2.135215   21.235286    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032768    6.777966   21.064714    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822865    8.716063   20.000997    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109004    4.455480   19.985664    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154992    6.402960   20.831403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:16  -6.99   +inf  -266.412566    2             
iter:   2  17:01:21  -8.20  -4.76  -266.412575    2             
iter:   3  17:02:26  -8.10  -5.06  -266.412579    2             

Converged after 3 iterations.

Dipole moment: (31.210126, 26.785872, -1.109320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.523316
Potential:     +455.614231
External:        +0.000000
XC:            -125.132489
Entropy (-ST):   -0.539548
Local:          +10.898769
--------------------------
Free energy:   -266.682353
Extrapolated:  -266.412579

Fermi level: -3.23625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51452    0.23543
  0   295     -3.40090    0.20960
  0   296     -3.36640    0.19652
  0   297     -3.25409    0.13613

  1   294     -3.65007    0.24608
  1   295     -3.52086    0.23628
  1   296     -3.46699    0.22737
  1   297     -3.34712    0.18797



Forces in eV/Ang:
  0 Cu    0.01324    0.00403    0.04231
  1 Cu   -0.00445   -0.01219    0.04112
  2 Cu   -0.01011    0.00613    0.03820
  3 Cu    0.00051   -0.00559    0.04228
  4 Cu    0.04708   -0.01237   -0.06380
  5 Cu    0.00050    0.01062   -0.05589
  6 Cu   -0.01504    0.05254    0.01526
  7 Cu   -0.02654    0.00166   -0.02148
  8 Cu    0.00161   -0.00530   -0.00234
  9 Cu    0.00484   -0.00451   -0.00231
 10 Cu    0.00579   -0.00467   -0.00225
 11 Cu    0.00294   -0.00256    0.00068
 12 Cu    0.00407    0.00130   -0.00362
 13 Cu    0.01259   -0.00425   -0.00851
 14 Cu    0.00342   -0.01195   -0.00050
 15 Cu    0.00856   -0.01346   -0.01302
 16 Cu    0.00541    0.01150    0.02830
 17 Cu   -0.00375    0.00506    0.03278
 18 Cu   -0.00195    0.00407    0.05260
 19 Cu    0.00645    0.00974    0.03947
 20 Cu   -0.00545   -0.00950   -0.04096
 21 Cu   -0.01728   -0.00682    0.01181
 22 Cu   -0.00511    0.00834   -0.02555
 23 Cu    0.00360   -0.00370    0.00167
 24 Cu    0.00480   -0.00283   -0.00091
 25 Cu    0.00285   -0.00244   -0.00254
 26 Cu    0.00191   -0.00338   -0.00179
 27 Cu    0.00611   -0.00590   -0.00256
 28 Cu    0.00490   -0.00188   -0.00356
 29 Cu    0.00355   -0.00659   -0.00419
 30 Cu   -0.00144   -0.00636    0.05381
 31 Cu    0.00515   -0.00776    0.04240
 32 Cu    0.01778    0.00979   -0.03306
 33 Cu   -0.03299   -0.01380   -0.07832
 34 Cu    0.00398   -0.00187    0.00038
 35 Cu    0.00332   -0.00339   -0.00023
 36 Cu    0.01202   -0.01358    0.00056
 37 Cu    0.00824   -0.00183   -0.00334
 38 Cu   -0.00206    0.00511    0.05402
 39 Cu   -0.00105   -0.00418    0.04659
 40 Cu   -0.01382   -0.01413   -0.03675
 41 Cu    0.00744   -0.03491   -0.00949
 42 Cu    0.01317    0.05671   -0.04984
 43 Cu    0.00444   -0.00233    0.00005
 44 Cu    0.00300    0.00034    0.00064
 45 Cu    0.01097   -0.00678   -0.00329
 46 Cu    0.00780   -0.00265   -0.00406
 47 Cu    0.00172   -0.00616   -0.00461
 48 H     0.00011   -0.00036   -0.00531
 49 H     0.00359    0.00323   -0.00598
 50 H    -0.00017    0.00009    0.00526
 51 H    -0.00014   -0.00308    0.00671
 52 H    -0.08601    0.03105   -0.00870
 53 H    -0.00285   -0.00012    0.00152
 54 H    -0.01111    0.00448    0.00600
 55 H     0.00014   -0.00167    0.01123
 56 H    -0.00163   -0.00241    0.01630
 57 H    -0.00044   -0.00076    0.00383
 58 H     0.00368   -0.00119    0.00009
 59 H    -0.00134   -0.00190   -0.00422
 60 H     0.00422   -0.00596    0.00240
 61 H     0.00160   -0.00016   -0.00426
 62 H    -0.00183    0.00030   -0.00695
 63 H    -0.00297    0.00086    0.00600
 64 H    -0.00279   -0.00013    0.00082
 65 O     0.01220   -0.00097    0.00139
 66 O    -0.00215    0.00057    0.01458
 67 O    -0.00333   -0.00080   -0.00534
 68 O     0.00605   -0.00103    0.01405
 69 O     0.00312   -0.00087    0.00535
 70 O     0.00061   -0.00804   -0.00322
 71 O    -0.01602    0.00957    0.00219
 72 O    -0.00074    0.00134    0.00245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166265    1.493361   14.195443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451270    3.712475   14.168101    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724243    1.491727   14.200412    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003084    3.712803   14.215347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309758    4.454425   16.279554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030849    2.209489   16.291137    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741657    4.452462   16.380116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442515    2.225842   16.319480    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728480    5.923945   14.219638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016983    8.159207   14.187114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298543    5.933694   14.194679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580065    8.162339   14.184378    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589918    6.677876   16.278723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297985    8.895200   16.283709    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014622    6.682643   16.286967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297336    1.485564   14.185814    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595454    3.712690   14.196416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169617    4.447038   16.310862    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565115    2.214116   16.271601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160920    5.929749   14.201366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444325    8.159487   14.180554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724338    8.908099   16.263165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439543    6.705924   16.281547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155886    8.909982   16.258892    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287076    1.214807   20.031108    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978950    2.061537   19.157178    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869085    2.064914   21.045536    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925884    4.255619   19.974378    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444354    3.688376   17.239212    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632243    3.562645   20.082203    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971729    4.671716   19.031793    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519243    1.275701   20.892268    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250433    3.430859   20.306520    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437253    5.901959   20.797029    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726313    6.644660   20.960066    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802932    8.697953   20.041904    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013520    8.845594   19.041670    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599307    7.820583   20.431038    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977355    8.441318   18.950864    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690964    5.594365   20.440676    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609070    7.192329   20.562541    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469081    2.097367   20.012725    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901127    4.216536   19.759131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096258    8.671708   19.904534    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895394    2.135259   21.235239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032792    6.777972   21.064769    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822865    8.715995   20.000961    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108861    4.455574   19.985666    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154985    6.402963   20.831424    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:27  -5.65   +inf  -266.414282    2             
iter:   2  17:08:31  -5.29  -3.61  -266.413621    2             
iter:   3  17:09:36  -6.16  -3.77  -266.412621    2             
iter:   4  17:10:41  -7.09  -4.52  -266.412575    2             
iter:   5  17:11:46  -8.32  -5.06  -266.412570    2             

Converged after 5 iterations.

Dipole moment: (31.206126, 26.795543, -1.109954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.595134
Potential:     +455.679738
External:        +0.000000
XC:            -125.126150
Entropy (-ST):   -0.539534
Local:          +10.898743
--------------------------
Free energy:   -266.682337
Extrapolated:  -266.412570

Fermi level: -3.23652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51484    0.23544
  0   295     -3.40115    0.20960
  0   296     -3.36662    0.19650
  0   297     -3.25435    0.13611

  1   294     -3.65038    0.24608
  1   295     -3.52117    0.23628
  1   296     -3.46726    0.22737
  1   297     -3.34741    0.18798



Forces in eV/Ang:
  0 Cu    0.01327    0.00396    0.04281
  1 Cu   -0.00446   -0.01212    0.04162
  2 Cu   -0.01010    0.00606    0.03869
  3 Cu    0.00054   -0.00551    0.04280
  4 Cu    0.04712   -0.01231   -0.06338
  5 Cu    0.00059    0.01050   -0.05546
  6 Cu   -0.01512    0.05252    0.01546
  7 Cu   -0.02650    0.00157   -0.02112
  8 Cu    0.00183   -0.00545   -0.00183
  9 Cu    0.00485   -0.00407   -0.00149
 10 Cu    0.00560   -0.00485   -0.00152
 11 Cu    0.00267   -0.00232    0.00117
 12 Cu    0.00394    0.00142   -0.00060
 13 Cu    0.01267   -0.00433   -0.00511
 14 Cu    0.00416   -0.01074    0.00122
 15 Cu    0.00857   -0.01450   -0.01097
 16 Cu    0.00535    0.01157    0.02878
 17 Cu   -0.00376    0.00503    0.03328
 18 Cu   -0.00193    0.00415    0.05313
 19 Cu    0.00642    0.00969    0.03999
 20 Cu   -0.00551   -0.00954   -0.04056
 21 Cu   -0.01738   -0.00680    0.01215
 22 Cu   -0.00505    0.00835   -0.02518
 23 Cu    0.00333   -0.00334    0.00261
 24 Cu    0.00438   -0.00319    0.00012
 25 Cu    0.00282   -0.00225   -0.00143
 26 Cu    0.00209   -0.00367   -0.00065
 27 Cu    0.00632   -0.00550   -0.00010
 28 Cu    0.00522   -0.00238   -0.00022
 29 Cu    0.00334   -0.00644   -0.00158
 30 Cu   -0.00148   -0.00642    0.05428
 31 Cu    0.00512   -0.00770    0.04289
 32 Cu    0.01770    0.00971   -0.03272
 33 Cu   -0.03289   -0.01369   -0.07789
 34 Cu    0.00393   -0.00215    0.00068
 35 Cu    0.00352   -0.00294    0.00026
 36 Cu    0.01200   -0.01272    0.00239
 37 Cu    0.00811   -0.00227    0.00054
 38 Cu   -0.00202    0.00519    0.05449
 39 Cu   -0.00101   -0.00424    0.04709
 40 Cu   -0.01368   -0.01417   -0.03630
 41 Cu    0.00742   -0.03499   -0.00890
 42 Cu    0.01327    0.05674   -0.04929
 43 Cu    0.00467   -0.00221    0.00131
 44 Cu    0.00318   -0.00020    0.00194
 45 Cu    0.01040   -0.00726   -0.00070
 46 Cu    0.00772   -0.00243   -0.00178
 47 Cu    0.00194   -0.00671   -0.00128
 48 H     0.00119   -0.00191   -0.00522
 49 H     0.00613    0.00354   -0.00177
 50 H     0.00182   -0.00010    0.00474
 51 H    -0.00139   -0.00296    0.00697
 52 H    -0.08656    0.03159   -0.00837
 53 H    -0.00255    0.00053    0.00149
 54 H    -0.01172    0.00521    0.00322
 55 H     0.00075   -0.00043    0.01161
 56 H    -0.00198   -0.00149    0.01562
 57 H    -0.00013   -0.00126    0.00374
 58 H     0.00386   -0.00099    0.00025
 59 H    -0.00093   -0.00191   -0.00430
 60 H     0.00469   -0.00568   -0.00009
 61 H     0.00155   -0.00018   -0.00428
 62 H    -0.00181    0.00038   -0.00648
 63 H    -0.00288    0.00084    0.00606
 64 H    -0.00257   -0.00028    0.00096
 65 O     0.00714    0.00136   -0.00431
 66 O    -0.00015   -0.00136    0.01471
 67 O    -0.00263   -0.00113   -0.00642
 68 O     0.00271   -0.00264    0.01371
 69 O     0.00210   -0.00003    0.00524
 70 O    -0.00069   -0.00714   -0.00014
 71 O    -0.01479    0.00710    0.00532
 72 O    -0.00058    0.00144    0.00222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166278    1.493287   14.195419    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451320    3.712420   14.168098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724310    1.491651   14.200366    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003124    3.712765   14.215348    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309792    4.454432   16.279538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030893    2.209461   16.291152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741653    4.452331   16.380137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442543    2.225652   16.319316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728522    5.923887   14.219674    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017034    8.159162   14.187113    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298575    5.933657   14.194661    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580084    8.162288   14.184365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589976    6.677815   16.278722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298021    8.895183   16.283699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014659    6.682549   16.286943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297347    1.485540   14.185851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595481    3.712637   14.196404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169702    4.446897   16.310825    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565176    2.214091   16.271590    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160975    5.929726   14.201362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444359    8.159482   14.180570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724450    8.907978   16.263142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439623    6.705859   16.281521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155891    8.909887   16.258867    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287096    1.214816   20.031074    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979081    2.061577   19.157058    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869047    2.064966   21.045428    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925852    4.255676   19.974308    ( 0.0000,  0.0000,  0.0000)
  52 H      2.444690    3.687859   17.239132    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632208    3.562662   20.082230    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971434    4.671836   19.031887    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519204    1.275732   20.892222    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250377    3.430894   20.306488    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437249    5.901966   20.797108    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726350    6.644656   20.960075    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802912    8.697923   20.041863    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013554    8.845422   19.041680    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599327    7.820597   20.431018    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977333    8.441344   18.950820    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690934    5.594398   20.440679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609045    7.192334   20.562580    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469206    2.097371   20.012716    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901069    4.216604   19.759090    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096230    8.671714   19.904503    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895406    2.135313   21.235171    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032818    6.777982   21.064842    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822862    8.715903   20.000927    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108669    4.455694   19.985683    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154975    6.402968   20.831453    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:21  -6.52   +inf  -266.412696    2             
iter:   2  17:15:26  -6.54  -4.21  -266.412621    2             
iter:   3  17:16:31  -7.35  -4.39  -266.412571    2             
iter:   4  17:17:36  -8.13  -4.92  -266.412562    2             

Converged after 4 iterations.

Dipole moment: (31.201075, 26.808752, -1.110643) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.721598
Potential:     +455.794406
External:        +0.000000
XC:            -125.114479
Entropy (-ST):   -0.539513
Local:          +10.898866
--------------------------
Free energy:   -266.682318
Extrapolated:  -266.412562

Fermi level: -3.23681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51515    0.23544
  0   295     -3.40143    0.20959
  0   296     -3.36687    0.19648
  0   297     -3.25462    0.13610

  1   294     -3.65070    0.24608
  1   295     -3.52148    0.23629
  1   296     -3.46754    0.22737
  1   297     -3.34773    0.18799



Forces in eV/Ang:
  0 Cu    0.01322    0.00398    0.04345
  1 Cu   -0.00449   -0.01208    0.04218
  2 Cu   -0.01013    0.00605    0.03926
  3 Cu    0.00049   -0.00547    0.04342
  4 Cu    0.04714   -0.01248   -0.06269
  5 Cu    0.00064    0.01053   -0.05487
  6 Cu   -0.01508    0.05235    0.01625
  7 Cu   -0.02643    0.00149   -0.02035
  8 Cu    0.00149   -0.00495   -0.00121
  9 Cu    0.00445   -0.00428   -0.00074
 10 Cu    0.00559   -0.00460   -0.00074
 11 Cu    0.00289   -0.00253    0.00183
 12 Cu    0.00400    0.00091    0.00121
 13 Cu    0.01212   -0.00431   -0.00386
 14 Cu    0.00560   -0.01083    0.00219
 15 Cu    0.00921   -0.01354   -0.00873
 16 Cu    0.00542    0.01167    0.02915
 17 Cu   -0.00376    0.00500    0.03366
 18 Cu   -0.00195    0.00419    0.05361
 19 Cu    0.00651    0.00965    0.04048
 20 Cu   -0.00550   -0.00948   -0.03989
 21 Cu   -0.01732   -0.00685    0.01271
 22 Cu   -0.00500    0.00830   -0.02449
 23 Cu    0.00328   -0.00315    0.00275
 24 Cu    0.00435   -0.00271    0.00081
 25 Cu    0.00287   -0.00229   -0.00080
 26 Cu    0.00180   -0.00322    0.00002
 27 Cu    0.00589   -0.00557    0.00189
 28 Cu    0.00487   -0.00249    0.00120
 29 Cu    0.00359   -0.00599    0.00051
 30 Cu   -0.00140   -0.00650    0.05472
 31 Cu    0.00521   -0.00768    0.04335
 32 Cu    0.01764    0.00968   -0.03190
 33 Cu   -0.03286   -0.01380   -0.07705
 34 Cu    0.00401   -0.00210    0.00143
 35 Cu    0.00332   -0.00307    0.00127
 36 Cu    0.01063   -0.01225    0.00327
 37 Cu    0.00778   -0.00214    0.00143
 38 Cu   -0.00206    0.00523    0.05493
 39 Cu   -0.00110   -0.00428    0.04752
 40 Cu   -0.01372   -0.01407   -0.03568
 41 Cu    0.00751   -0.03485   -0.00825
 42 Cu    0.01325    0.05662   -0.04869
 43 Cu    0.00421   -0.00238    0.00191
 44 Cu    0.00318    0.00005    0.00234
 45 Cu    0.01022   -0.00648    0.00140
 46 Cu    0.00739   -0.00222    0.00045
 47 Cu    0.00204   -0.00618    0.00029
 48 H     0.00246   -0.00340   -0.00508
 49 H     0.00874    0.00393    0.00127
 50 H     0.00328   -0.00003    0.00410
 51 H    -0.00235   -0.00261    0.00702
 52 H    -0.08666    0.03105   -0.00818
 53 H    -0.00262    0.00126    0.00152
 54 H    -0.01345    0.00648    0.00125
 55 H     0.00133    0.00086    0.01185
 56 H    -0.00236   -0.00057    0.01494
 57 H     0.00024   -0.00193    0.00378
 58 H     0.00400   -0.00086    0.00051
 59 H    -0.00034   -0.00217   -0.00452
 60 H     0.00512   -0.00624   -0.00196
 61 H     0.00155   -0.00014   -0.00428
 62 H    -0.00191    0.00045   -0.00618
 63 H    -0.00297    0.00081    0.00609
 64 H    -0.00260   -0.00028    0.00112
 65 O     0.00640    0.00315   -0.00872
 66 O     0.00042   -0.00222    0.01362
 67 O    -0.00296   -0.00126   -0.00660
 68 O     0.00036   -0.00245    0.01189
 69 O     0.00111   -0.00013    0.00597
 70 O    -0.00087   -0.00955    0.00078
 71 O    -0.01830    0.00825    0.00797
 72 O    -0.00139    0.00129    0.00249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166294    1.493197   14.195391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451379    3.712353   14.168097    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724391    1.491558   14.200312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003175    3.712716   14.215352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309836    4.454438   16.279527    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030947    2.209425   16.291178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741655    4.452171   16.380167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442581    2.225419   16.319124    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728573    5.923816   14.219719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017095    8.159108   14.187114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298616    5.933613   14.194642    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580108    8.162227   14.184353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590047    6.677738   16.278730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298064    8.895160   16.283696    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014704    6.682434   16.286922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297362    1.485510   14.185900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595513    3.712573   14.196394    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169802    4.446725   16.310783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565251    2.214059   16.271585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161041    5.929696   14.201362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444401    8.159476   14.180594    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724588    8.907830   16.263122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439719    6.705780   16.281499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155897    8.909769   16.258844    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287130    1.214814   20.031033    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979264    2.061628   19.156936    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869013    2.065030   21.045290    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925805    4.255749   19.974221    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445105    3.687217   17.239035    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632166    3.562688   20.082265    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971058    4.671993   19.031985    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519161    1.275781   20.892168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250305    3.430944   20.306444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437247    5.901970   20.797206    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726397    6.644652   20.960088    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802892    8.697885   20.041812    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013600    8.845207   19.041676    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599350    7.820613   20.430992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977307    8.441377   18.950768    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690897    5.594439   20.440682    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609014    7.192338   20.562631    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469347    2.097389   20.012671    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901005    4.216680   19.759037    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096195    8.671719   19.904463    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895402    2.135378   21.235078    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032844    6.777996   21.064936    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822855    8.715780   20.000897    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108417    4.455844   19.985725    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154959    6.402973   20.831488    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:16  -6.19   +inf  -266.412823    2             
iter:   2  17:22:21  -5.97  -3.95  -266.412758    2             
iter:   3  17:23:26  -6.84  -4.11  -266.412524    2             
iter:   4  17:24:31  -7.67  -4.80  -266.412528    2             

Converged after 4 iterations.

Dipole moment: (31.195079, 26.825155, -1.109832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.582633
Potential:     +455.670053
External:        +0.000000
XC:            -125.129011
Entropy (-ST):   -0.539530
Local:          +10.898828
--------------------------
Free energy:   -266.682293
Extrapolated:  -266.412528

Fermi level: -3.23660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51493    0.23544
  0   295     -3.40123    0.20960
  0   296     -3.36669    0.19650
  0   297     -3.25444    0.13612

  1   294     -3.65047    0.24608
  1   295     -3.52130    0.23629
  1   296     -3.46730    0.22736
  1   297     -3.34749    0.18798



Forces in eV/Ang:
  0 Cu    0.01323    0.00384    0.04243
  1 Cu   -0.00443   -0.01199    0.04122
  2 Cu   -0.01013    0.00592    0.03819
  3 Cu    0.00050   -0.00539    0.04233
  4 Cu    0.04723   -0.01225   -0.06386
  5 Cu    0.00066    0.01037   -0.05606
  6 Cu   -0.01507    0.05245    0.01519
  7 Cu   -0.02632    0.00140   -0.02155
  8 Cu    0.00170   -0.00479   -0.00214
  9 Cu    0.00428   -0.00360   -0.00209
 10 Cu    0.00528   -0.00441   -0.00154
 11 Cu    0.00253   -0.00209    0.00080
 12 Cu    0.00432    0.00072   -0.00080
 13 Cu    0.01259   -0.00454   -0.00566
 14 Cu    0.00500   -0.00993    0.00061
 15 Cu    0.00893   -0.01312   -0.00989
 16 Cu    0.00539    0.01172    0.02819
 17 Cu   -0.00376    0.00490    0.03271
 18 Cu   -0.00193    0.00429    0.05261
 19 Cu    0.00646    0.00953    0.03951
 20 Cu   -0.00554   -0.00969   -0.04111
 21 Cu   -0.01745   -0.00679    0.01174
 22 Cu   -0.00488    0.00832   -0.02549
 23 Cu    0.00287   -0.00299    0.00187
 24 Cu    0.00407   -0.00319   -0.00031
 25 Cu    0.00289   -0.00215   -0.00166
 26 Cu    0.00196   -0.00356   -0.00081
 27 Cu    0.00638   -0.00565   -0.00036
 28 Cu    0.00525   -0.00289   -0.00038
 29 Cu    0.00345   -0.00603   -0.00166
 30 Cu   -0.00143   -0.00655    0.05378
 31 Cu    0.00513   -0.00758    0.04233
 32 Cu    0.01757    0.00966   -0.03306
 33 Cu   -0.03286   -0.01361   -0.07829
 34 Cu    0.00405   -0.00218   -0.00009
 35 Cu    0.00369   -0.00237    0.00034
 36 Cu    0.01184   -0.01190    0.00273
 37 Cu    0.00749   -0.00230    0.00022
 38 Cu   -0.00206    0.00532    0.05396
 39 Cu   -0.00107   -0.00438    0.04659
 40 Cu   -0.01352   -0.01432   -0.03655
 41 Cu    0.00744   -0.03518   -0.00899
 42 Cu    0.01336    0.05672   -0.04958
 43 Cu    0.00438   -0.00253    0.00148
 44 Cu    0.00318   -0.00068    0.00136
 45 Cu    0.00951   -0.00654   -0.00095
 46 Cu    0.00684   -0.00270   -0.00162
 47 Cu    0.00226   -0.00649   -0.00156
 48 H     0.00316   -0.00434   -0.00509
 49 H     0.00998    0.00428    0.00310
 50 H     0.00435   -0.00019    0.00367
 51 H    -0.00334   -0.00243    0.00721
 52 H    -0.08759    0.03200   -0.00810
 53 H    -0.00269    0.00146    0.00164
 54 H    -0.01413    0.00709   -0.00042
 55 H     0.00164    0.00146    0.01204
 56 H    -0.00258    0.00001    0.01448
 57 H     0.00039   -0.00210    0.00391
 58 H     0.00393   -0.00058    0.00081
 59 H    -0.00013   -0.00227   -0.00450
 60 H     0.00537   -0.00626   -0.00334
 61 H     0.00134   -0.00032   -0.00417
 62 H    -0.00199    0.00039   -0.00601
 63 H    -0.00284    0.00080    0.00620
 64 H    -0.00240   -0.00038    0.00134
 65 O     0.00140    0.00530   -0.01294
 66 O     0.00177   -0.00384    0.01515
 67 O    -0.00229   -0.00138   -0.00690
 68 O    -0.00267   -0.00427    0.01188
 69 O     0.00016    0.00091    0.00571
 70 O    -0.00233   -0.00856    0.00386
 71 O    -0.01632    0.00589    0.01090
 72 O    -0.00139    0.00124    0.00220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166312    1.493092   14.195358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451446    3.712276   14.168095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724486    1.491449   14.200248    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003233    3.712660   14.215354    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309888    4.454442   16.279514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031012    2.209381   16.291209    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741661    4.451987   16.380201    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442626    2.225149   16.318901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728632    5.923734   14.219770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017166    8.159044   14.187114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298664    5.933561   14.194619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580135    8.162153   14.184338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590132    6.677648   16.278738    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298117    8.895130   16.283692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014758    6.682300   16.286897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297379    1.485475   14.185953    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595552    3.712500   14.196381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169920    4.446526   16.310735    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565337    2.214021   16.271580    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161118    5.929660   14.201364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444450    8.159466   14.180619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724745    8.907657   16.263097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439829    6.705685   16.281474    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155905    8.909630   16.258816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287179    1.214799   20.030985    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979501    2.061693   19.156820    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868987    2.065105   21.045121    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925739    4.255838   19.974120    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445596    3.686456   17.238919    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632117    3.562724   20.082306    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970603    4.672187   19.032082    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519113    1.275848   20.892106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250216    3.431010   20.306386    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437248    5.901970   20.797324    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726454    6.644650   20.960105    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802872    8.697838   20.041749    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013658    8.844951   19.041653    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599377    7.820632   20.430962    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977274    8.441417   18.950710    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690853    5.594487   20.440686    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608977    7.192343   20.562692    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469484    2.097428   20.012576    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900938    4.216759   19.758976    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096157    8.671723   19.904412    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895372    2.135447   21.234960    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032866    6.778017   21.065049    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822839    8.715630   20.000883    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108116    4.456013   19.985800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154937    6.402979   20.831530    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:13  -5.96   +inf  -266.413185    2             
iter:   2  17:29:18  -5.71  -3.83  -266.412888    2             
iter:   3  17:30:22  -6.60  -3.96  -266.412517    2             
iter:   4  17:31:27  -7.85  -4.82  -266.412507    2             

Converged after 4 iterations.

Dipole moment: (31.188468, 26.844935, -1.110711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.734849
Potential:     +455.808534
External:        +0.000000
XC:            -125.115095
Entropy (-ST):   -0.539508
Local:          +10.898657
--------------------------
Free energy:   -266.682261
Extrapolated:  -266.412507

Fermi level: -3.23680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51513    0.23544
  0   295     -3.40140    0.20959
  0   296     -3.36685    0.19648
  0   297     -3.25463    0.13612

  1   294     -3.65072    0.24608
  1   295     -3.52151    0.23629
  1   296     -3.46748    0.22736
  1   297     -3.34772    0.18800



Forces in eV/Ang:
  0 Cu    0.01320    0.00406    0.04347
  1 Cu   -0.00453   -0.01214    0.04231
  2 Cu   -0.01009    0.00613    0.03942
  3 Cu    0.00050   -0.00553    0.04352
  4 Cu    0.04724   -0.01253   -0.06258
  5 Cu    0.00061    0.01045   -0.05495
  6 Cu   -0.01503    0.05222    0.01643
  7 Cu   -0.02618    0.00136   -0.02045
  8 Cu    0.00147   -0.00450   -0.00119
  9 Cu    0.00416   -0.00416   -0.00087
 10 Cu    0.00513   -0.00403   -0.00021
 11 Cu    0.00264   -0.00239    0.00197
 12 Cu    0.00397    0.00006    0.00141
 13 Cu    0.01191   -0.00437   -0.00354
 14 Cu    0.00706   -0.01022    0.00172
 15 Cu    0.00976   -0.01305   -0.00787
 16 Cu    0.00538    0.01161    0.02942
 17 Cu   -0.00378    0.00507    0.03399
 18 Cu   -0.00195    0.00411    0.05375
 19 Cu    0.00650    0.00971    0.04065
 20 Cu   -0.00537   -0.00961   -0.03989
 21 Cu   -0.01726   -0.00694    0.01295
 22 Cu   -0.00494    0.00826   -0.02425
 23 Cu    0.00320   -0.00292    0.00238
 24 Cu    0.00411   -0.00285    0.00082
 25 Cu    0.00278   -0.00222   -0.00060
 26 Cu    0.00182   -0.00299    0.00026
 27 Cu    0.00558   -0.00543    0.00172
 28 Cu    0.00502   -0.00301    0.00160
 29 Cu    0.00383   -0.00560    0.00104
 30 Cu   -0.00143   -0.00645    0.05480
 31 Cu    0.00523   -0.00773    0.04350
 32 Cu    0.01757    0.00957   -0.03175
 33 Cu   -0.03278   -0.01389   -0.07690
 34 Cu    0.00425   -0.00216    0.00093
 35 Cu    0.00341   -0.00266    0.00148
 36 Cu    0.01069   -0.01190    0.00377
 37 Cu    0.00718   -0.00249    0.00186
 38 Cu   -0.00203    0.00518    0.05515
 39 Cu   -0.00108   -0.00422    0.04765
 40 Cu   -0.01368   -0.01403   -0.03539
 41 Cu    0.00754   -0.03491   -0.00786
 42 Cu    0.01334    0.05647   -0.04844
 43 Cu    0.00381   -0.00265    0.00223
 44 Cu    0.00305   -0.00021    0.00225
 45 Cu    0.00927   -0.00567    0.00152
 46 Cu    0.00686   -0.00211    0.00074
 47 Cu    0.00243   -0.00582    0.00053
 48 H     0.00344   -0.00440   -0.00529
 49 H     0.00975    0.00462    0.00160
 50 H     0.00369   -0.00007    0.00329
 51 H    -0.00329   -0.00225    0.00717
 52 H    -0.08811    0.03212   -0.00781
 53 H    -0.00324    0.00144    0.00188
 54 H    -0.01530    0.00761    0.00017
 55 H     0.00157    0.00144    0.01179
 56 H    -0.00265    0.00022    0.01415
 57 H     0.00044   -0.00222    0.00415
 58 H     0.00350   -0.00038    0.00108
 59 H     0.00010   -0.00255   -0.00455
 60 H     0.00529   -0.00697   -0.00296
 61 H     0.00119   -0.00034   -0.00415
 62 H    -0.00216    0.00034   -0.00613
 63 H    -0.00294    0.00056    0.00615
 64 H    -0.00252   -0.00023    0.00145
 65 O     0.00086    0.00682   -0.01542
 66 O     0.00232   -0.00467    0.01414
 67 O    -0.00260   -0.00099   -0.00716
 68 O    -0.00414   -0.00407    0.01075
 69 O    -0.00051    0.00090    0.00592
 70 O    -0.00255   -0.01009    0.00421
 71 O    -0.01837    0.00676    0.01261
 72 O    -0.00197    0.00107    0.00221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166331    1.492974   14.195322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451522    3.712187   14.168095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724594    1.491326   14.200179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003300    3.712595   14.215360    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309949    4.454443   16.279508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031084    2.209330   16.291251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741678    4.451777   16.380242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442683    2.224841   16.318655    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728699    5.923641   14.219830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017247    8.158970   14.187117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298719    5.933502   14.194597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580166    8.162071   14.184326    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590227    6.677544   16.278754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298177    8.895093   16.283696    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014822    6.682149   16.286879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297401    1.485433   14.186016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595597    3.712417   14.196371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170053    4.446300   16.310684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565433    2.213976   16.271581    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161204    5.929617   14.201370    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444507    8.159454   14.180652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724922    8.907462   16.263077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439953    6.705577   16.281453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155917    8.909472   16.258793    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287245    1.214772   20.030930    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979790    2.061771   19.156701    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868964    2.065193   21.044921    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925654    4.255943   19.974003    ( 0.0000,  0.0000,  0.0000)
  52 H      2.446160    3.685578   17.238787    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632058    3.562770   20.082354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970064    4.672421   19.032181    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519062    1.275934   20.892035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250112    3.431093   20.306312    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437250    5.901966   20.797460    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726518    6.644649   20.960128    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802853    8.697782   20.041677    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013728    8.844651   19.041613    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599406    7.820654   20.430928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977235    8.441462   18.950644    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690802    5.594541   20.440692    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608936    7.192349   20.562764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469616    2.097495   20.012422    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900872    4.216835   19.758905    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096114    8.671727   19.904349    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895311    2.135520   21.234814    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032880    6.778046   21.065182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822812    8.715449   20.000886    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107758    4.456204   19.985915    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154906    6.402985   20.831578    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:24  -5.95   +inf  -266.413044    2             
iter:   2  17:36:28  -5.69  -3.81  -266.412898    2             
iter:   3  17:37:33  -6.57  -3.96  -266.412453    2             
iter:   4  17:38:38  -7.75  -4.73  -266.412458    2             

Converged after 4 iterations.

Dipole moment: (31.181486, 26.867481, -1.109869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.571373
Potential:     +455.661657
External:        +0.000000
XC:            -125.131461
Entropy (-ST):   -0.539527
Local:          +10.898482
--------------------------
Free energy:   -266.682221
Extrapolated:  -266.412458

Fermi level: -3.23669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51501    0.23544
  0   295     -3.40130    0.20959
  0   296     -3.36678    0.19650
  0   297     -3.25455    0.13613

  1   294     -3.65059    0.24608
  1   295     -3.52144    0.23630
  1   296     -3.46734    0.22735
  1   297     -3.34758    0.18798



Forces in eV/Ang:
  0 Cu    0.01321    0.00387    0.04232
  1 Cu   -0.00443   -0.01198    0.04111
  2 Cu   -0.01011    0.00597    0.03812
  3 Cu    0.00050   -0.00540    0.04220
  4 Cu    0.04737   -0.01222   -0.06416
  5 Cu    0.00067    0.01018   -0.05657
  6 Cu   -0.01503    0.05233    0.01502
  7 Cu   -0.02607    0.00123   -0.02196
  8 Cu    0.00163   -0.00431   -0.00238
  9 Cu    0.00385   -0.00319   -0.00268
 10 Cu    0.00486   -0.00392   -0.00141
 11 Cu    0.00237   -0.00184    0.00054
 12 Cu    0.00473   -0.00002   -0.00062
 13 Cu    0.01246   -0.00481   -0.00567
 14 Cu    0.00607   -0.00896    0.00030
 15 Cu    0.00932   -0.01270   -0.00883
 16 Cu    0.00534    0.01169    0.02810
 17 Cu   -0.00378    0.00490    0.03265
 18 Cu   -0.00190    0.00427    0.05257
 19 Cu    0.00645    0.00950    0.03950
 20 Cu   -0.00552   -0.00986   -0.04151
 21 Cu   -0.01753   -0.00682    0.01164
 22 Cu   -0.00474    0.00828   -0.02555
 23 Cu    0.00259   -0.00272    0.00101
 24 Cu    0.00382   -0.00340   -0.00080
 25 Cu    0.00293   -0.00211   -0.00178
 26 Cu    0.00199   -0.00349   -0.00086
 27 Cu    0.00643   -0.00582   -0.00025
 28 Cu    0.00543   -0.00363   -0.00007
 29 Cu    0.00364   -0.00569   -0.00102
 30 Cu   -0.00142   -0.00653    0.05356
 31 Cu    0.00513   -0.00762    0.04222
 32 Cu    0.01749    0.00955   -0.03328
 33 Cu   -0.03276   -0.01364   -0.07854
 34 Cu    0.00435   -0.00227   -0.00099
 35 Cu    0.00386   -0.00184    0.00026
 36 Cu    0.01204   -0.01119    0.00388
 37 Cu    0.00703   -0.00252    0.00032
 38 Cu   -0.00205    0.00530    0.05388
 39 Cu   -0.00104   -0.00437    0.04656
 40 Cu   -0.01332   -0.01438   -0.03654
 41 Cu    0.00745   -0.03538   -0.00883
 42 Cu    0.01356    0.05666   -0.04958
 43 Cu    0.00410   -0.00284    0.00154
 44 Cu    0.00308   -0.00128    0.00082
 45 Cu    0.00847   -0.00585   -0.00057
 46 Cu    0.00603   -0.00299   -0.00100
 47 Cu    0.00274   -0.00632   -0.00123
 48 H     0.00277   -0.00312   -0.00536
 49 H     0.00747    0.00470   -0.00240
 50 H     0.00200   -0.00007    0.00343
 51 H    -0.00300   -0.00215    0.00719
 52 H    -0.08942    0.03363   -0.00749
 53 H    -0.00390    0.00077    0.00220
 54 H    -0.01525    0.00740    0.00217
 55 H     0.00105    0.00004    0.01127
 56 H    -0.00245   -0.00035    0.01450
 57 H     0.00014   -0.00151    0.00456
 58 H     0.00284   -0.00010    0.00141
 59 H    -0.00035   -0.00271   -0.00440
 60 H     0.00489   -0.00734   -0.00127
 61 H     0.00077   -0.00067   -0.00389
 62 H    -0.00232    0.00008   -0.00639
 63 H    -0.00283    0.00047    0.00627
 64 H    -0.00242   -0.00023    0.00165
 65 O     0.00101    0.00635   -0.01194
 66 O     0.00124   -0.00500    0.01522
 67 O    -0.00196   -0.00046   -0.00694
 68 O    -0.00272   -0.00429    0.01159
 69 O    -0.00004    0.00154    0.00514
 70 O    -0.00275   -0.00816    0.00358
 71 O    -0.01522    0.00621    0.01072
 72 O    -0.00175    0.00087    0.00205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166356    1.492829   14.195272    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451613    3.712078   14.168089    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724727    1.491173   14.200090    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003384    3.712516   14.215363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310030    4.454439   16.279498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031178    2.209263   16.291303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741705    4.451520   16.380290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442756    2.224455   16.318351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728780    5.923525   14.219898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017347    8.158875   14.187116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298790    5.933428   14.194567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580205    8.161966   14.184308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590350    6.677411   16.278772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298255    8.895040   16.283701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014903    6.681959   16.286856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297429    1.485379   14.186086    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595656    3.712317   14.196356    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170223    4.446020   16.310626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565551    2.213916   16.271583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161312    5.929560   14.201378    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444578    8.159433   14.180687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725138    8.907218   16.263049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440102    6.705435   16.281428    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155935    8.909271   16.258763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287334    1.214734   20.030859    ( 0.0000,  0.0000,  0.0000)
  49 H      6.980161    2.061875   19.156544    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868934    2.065305   21.044660    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925541    4.256080   19.973853    ( 0.0000,  0.0000,  0.0000)
  52 H      2.446881    3.684463   17.238622    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631977    3.562828   20.082418    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969366    4.672726   19.032303    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518998    1.276044   20.891942    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249976    3.431203   20.306212    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437255    5.901961   20.797637    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726595    6.644652   20.960163    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802831    8.697708   20.041585    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013818    8.844263   19.041559    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599440    7.820679   20.430887    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977184    8.441520   18.950561    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690737    5.594610   20.440698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608884    7.192357   20.562859    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469758    2.097598   20.012201    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900792    4.216918   19.758817    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096065    8.671736   19.904268    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895212    2.135606   21.234619    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032891    6.778090   21.065349    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822770    8.715220   20.000905    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107310    4.456441   19.986079    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154864    6.402990   20.831637    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:35  -5.75   +inf  -266.413414    2             
iter:   2  17:43:40  -5.52  -3.74  -266.412991    2             
iter:   3  17:44:45  -6.44  -3.86  -266.412421    2             
iter:   4  17:45:50  -7.59  -4.75  -266.412410    2             

Converged after 4 iterations.

Dipole moment: (31.172912, 26.896546, -1.110603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.724213
Potential:     +455.800714
External:        +0.000000
XC:            -125.117383
Entropy (-ST):   -0.539507
Local:          +10.898226
--------------------------
Free energy:   -266.682163
Extrapolated:  -266.412410

Fermi level: -3.23680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51514    0.23544
  0   295     -3.40140    0.20959
  0   296     -3.36686    0.19648
  0   297     -3.25466    0.13613

  1   294     -3.65074    0.24608
  1   295     -3.52157    0.23630
  1   296     -3.46742    0.22735
  1   297     -3.34771    0.18799



Forces in eV/Ang:
  0 Cu    0.01316    0.00401    0.04317
  1 Cu   -0.00454   -0.01207    0.04202
  2 Cu   -0.01009    0.00606    0.03910
  3 Cu    0.00047   -0.00546    0.04316
  4 Cu    0.04739   -0.01254   -0.06277
  5 Cu    0.00064    0.01028   -0.05536
  6 Cu   -0.01491    0.05208    0.01640
  7 Cu   -0.02585    0.00113   -0.02074
  8 Cu    0.00138   -0.00377   -0.00120
  9 Cu    0.00356   -0.00370   -0.00107
 10 Cu    0.00465   -0.00338    0.00026
 11 Cu    0.00244   -0.00218    0.00205
 12 Cu    0.00420   -0.00095    0.00121
 13 Cu    0.01166   -0.00442   -0.00385
 14 Cu    0.00863   -0.00955    0.00077
 15 Cu    0.01048   -0.01176   -0.00671
 16 Cu    0.00540    0.01172    0.02906
 17 Cu   -0.00378    0.00499    0.03366
 18 Cu   -0.00198    0.00420    0.05335
 19 Cu    0.00654    0.00961    0.04033
 20 Cu   -0.00529   -0.00981   -0.04026
 21 Cu   -0.01723   -0.00698    0.01288
 22 Cu   -0.00474    0.00821   -0.02423
 23 Cu    0.00283   -0.00253    0.00192
 24 Cu    0.00375   -0.00295    0.00070
 25 Cu    0.00281   -0.00212   -0.00029
 26 Cu    0.00175   -0.00282    0.00045
 27 Cu    0.00535   -0.00547    0.00115
 28 Cu    0.00512   -0.00374    0.00151
 29 Cu    0.00406   -0.00514    0.00106
 30 Cu   -0.00139   -0.00656    0.05437
 31 Cu    0.00527   -0.00767    0.04316
 32 Cu    0.01741    0.00944   -0.03185
 33 Cu   -0.03272   -0.01387   -0.07703
 34 Cu    0.00449   -0.00220    0.00024
 35 Cu    0.00358   -0.00204    0.00172
 36 Cu    0.01057   -0.01121    0.00388
 37 Cu    0.00639   -0.00271    0.00161
 38 Cu   -0.00204    0.00527    0.05480
 39 Cu   -0.00113   -0.00431    0.04728
 40 Cu   -0.01356   -0.01415   -0.03532
 41 Cu    0.00761   -0.03508   -0.00762
 42 Cu    0.01343    0.05633   -0.04843
 43 Cu    0.00335   -0.00306    0.00267
 44 Cu    0.00296   -0.00073    0.00199
 45 Cu    0.00813   -0.00480    0.00124
 46 Cu    0.00602   -0.00214    0.00061
 47 Cu    0.00285   -0.00549    0.00021
 48 H     0.00171   -0.00085   -0.00596
 49 H     0.00456    0.00502   -0.00963
 50 H    -0.00153    0.00045    0.00315
 51 H    -0.00149   -0.00203    0.00680
 52 H    -0.08999    0.03365   -0.00732
 53 H    -0.00526    0.00011    0.00267
 54 H    -0.01690    0.00763    0.00654
 55 H     0.00007   -0.00165    0.01015
 56 H    -0.00211   -0.00139    0.01482
 57 H    -0.00022   -0.00101    0.00523
 58 H     0.00175    0.00010    0.00176
 59 H    -0.00088   -0.00317   -0.00438
 60 H     0.00433   -0.00896    0.00189
 61 H     0.00052   -0.00056   -0.00389
 62 H    -0.00265    0.00002   -0.00694
 63 H    -0.00308   -0.00001    0.00610
 64 H    -0.00283    0.00014    0.00178
 65 O     0.00621    0.00658   -0.00946
 66 O    -0.00004   -0.00466    0.01337
 67 O    -0.00272    0.00052   -0.00660
 68 O    -0.00089   -0.00195    0.00954
 69 O    -0.00005    0.00074    0.00561
 70 O    -0.00138   -0.01069    0.00045
 71 O    -0.01949    0.01012    0.00939
 72 O    -0.00247    0.00049    0.00236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166385    1.492653   14.195214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451723    3.711942   14.168087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724889    1.490986   14.199987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003487    3.712416   14.215372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310131    4.454424   16.279496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031292    2.209176   16.291376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741761    4.451199   16.380350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442859    2.223980   16.317987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728880    5.923383   14.219984    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017469    8.158755   14.187120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298879    5.933334   14.194537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580253    8.161837   14.184292    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590499    6.677244   16.278800    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298353    8.894966   16.283717    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015008    6.681725   16.286841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297467    1.485310   14.186174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595730    3.712195   14.196345    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170431    4.445672   16.310557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565692    2.213839   16.271594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161442    5.929484   14.201397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444666    8.159404   14.180735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725399    8.906919   16.263022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440283    6.705258   16.281407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155960    8.909022   16.258734    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287444    1.214698   20.030765    ( 0.0000,  0.0000,  0.0000)
  49 H      6.980614    2.062014   19.156293    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868872    2.065450   21.044323    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925401    4.256257   19.973661    ( 0.0000,  0.0000,  0.0000)
  52 H      2.447791    3.683056   17.238416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631861    3.562898   20.082506    ( 0.0000,  0.0000,  0.0000)
  54 H      0.968459    4.673122   19.032484    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518910    1.276173   20.891814    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249806    3.431338   20.306082    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437259    5.901957   20.797870    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726681    6.644661   20.960214    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802801    8.697607   20.041468    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013928    8.843755   19.041508    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599478    7.820709   20.430837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977115    8.441590   18.950453    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690654    5.594691   20.440705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608816    7.192369   20.562982    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469947    2.097747   20.011913    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900687    4.217011   19.758696    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096001    8.671755   19.904164    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895082    2.135725   21.234353    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032897    6.778148   21.065561    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822717    8.714915   20.000922    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106721    4.456761   19.986295    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154802    6.402992   20.831713    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:33  -5.79   +inf  -266.412895    2             
iter:   2  17:51:38  -5.70  -3.82  -266.412737    2             
iter:   3  17:52:43  -6.59  -3.95  -266.412315    2             
iter:   4  17:53:48  -7.67  -4.71  -266.412314    2             

Converged after 4 iterations.

Dipole moment: (31.163271, 26.932994, -1.109885) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.513721
Potential:     +455.611273
External:        +0.000000
XC:            -125.138152
Entropy (-ST):   -0.539526
Local:          +10.898049
--------------------------
Free energy:   -266.682077
Extrapolated:  -266.412314

Fermi level: -3.23669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51498    0.23544
  0   295     -3.40129    0.20959
  0   296     -3.36678    0.19650
  0   297     -3.25459    0.13616

  1   294     -3.65062    0.24608
  1   295     -3.52151    0.23631
  1   296     -3.46726    0.22734
  1   297     -3.34757    0.18798



Forces in eV/Ang:
  0 Cu    0.01317    0.00378    0.04237
  1 Cu   -0.00443   -0.01188    0.04119
  2 Cu   -0.01010    0.00586    0.03818
  3 Cu    0.00048   -0.00530    0.04220
  4 Cu    0.04757   -0.01215   -0.06443
  5 Cu    0.00075    0.00991   -0.05707
  6 Cu   -0.01494    0.05219    0.01494
  7 Cu   -0.02571    0.00090   -0.02236
  8 Cu    0.00151   -0.00342   -0.00244
  9 Cu    0.00306   -0.00247   -0.00308
 10 Cu    0.00416   -0.00316   -0.00106
 11 Cu    0.00209   -0.00151    0.00026
 12 Cu    0.00529   -0.00100   -0.00041
 13 Cu    0.01201   -0.00503   -0.00582
 14 Cu    0.00763   -0.00784   -0.00033
 15 Cu    0.00999   -0.01062   -0.00674
 16 Cu    0.00531    0.01180    0.02817
 17 Cu   -0.00378    0.00480    0.03278
 18 Cu   -0.00189    0.00440    0.05263
 19 Cu    0.00646    0.00936    0.03962
 20 Cu   -0.00546   -0.01016   -0.04195
 21 Cu   -0.01759   -0.00683    0.01153
 22 Cu   -0.00450    0.00825   -0.02554
 23 Cu    0.00200   -0.00211    0.00016
 24 Cu    0.00327   -0.00340   -0.00113
 25 Cu    0.00283   -0.00190   -0.00167
 26 Cu    0.00196   -0.00317   -0.00076
 27 Cu    0.00635   -0.00590   -0.00011
 28 Cu    0.00548   -0.00451    0.00024
 29 Cu    0.00373   -0.00493   -0.00029
 30 Cu   -0.00140   -0.00665    0.05344
 31 Cu    0.00515   -0.00753    0.04218
 32 Cu    0.01730    0.00934   -0.03340
 33 Cu   -0.03266   -0.01358   -0.07874
 34 Cu    0.00460   -0.00232   -0.00196
 35 Cu    0.00404   -0.00105    0.00051
 36 Cu    0.01157   -0.00989    0.00478
 37 Cu    0.00629   -0.00275    0.00015
 38 Cu   -0.00205    0.00542    0.05396
 39 Cu   -0.00105   -0.00449    0.04664
 40 Cu   -0.01308   -0.01456   -0.03639
 41 Cu    0.00748   -0.03565   -0.00853
 42 Cu    0.01375    0.05657   -0.04957
 43 Cu    0.00358   -0.00318    0.00195
 44 Cu    0.00288   -0.00182    0.00032
 45 Cu    0.00691   -0.00476   -0.00021
 46 Cu    0.00478   -0.00300   -0.00028
 47 Cu    0.00327   -0.00584   -0.00104
 48 H     0.00021    0.00238   -0.00612
 49 H     0.00169    0.00523   -0.01658
 50 H    -0.00480    0.00092    0.00313
 51 H    -0.00054   -0.00177    0.00652
 52 H    -0.09146    0.03511   -0.00686
 53 H    -0.00646   -0.00038    0.00315
 54 H    -0.01809    0.00795    0.01112
 55 H    -0.00099   -0.00410    0.00889
 56 H    -0.00169   -0.00314    0.01583
 57 H    -0.00086    0.00024    0.00616
 58 H     0.00069    0.00042    0.00227
 59 H    -0.00183   -0.00364   -0.00433
 60 H     0.00382   -0.01049    0.00490
 61 H    -0.00007   -0.00084   -0.00352
 62 H    -0.00299   -0.00021   -0.00738
 63 H    -0.00315   -0.00017    0.00619
 64 H    -0.00296    0.00014    0.00214
 65 O     0.01367    0.00384   -0.00001
 66 O    -0.00440   -0.00329    0.01317
 67 O    -0.00255    0.00149   -0.00567
 68 O     0.00464    0.00046    0.00922
 69 O     0.00143    0.00085    0.00530
 70 O     0.00052   -0.00991   -0.00429
 71 O    -0.01908    0.01352    0.00360
 72 O    -0.00237   -0.00005    0.00287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166420    1.492442   14.195136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451850    3.711784   14.168074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725083    1.490761   14.199858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003612    3.712297   14.215375    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310265    4.454394   16.279490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031434    2.209061   16.291459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741842    4.450818   16.380415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442991    2.223409   16.317554    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728996    5.923212   14.220077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017614    8.158603   14.187115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298989    5.933221   14.194496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580312    8.161678   14.184270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590686    6.677034   16.278832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298477    8.894862   16.283737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015139    6.681441   16.286823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297516    1.485223   14.186266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595825    3.712054   14.196328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170689    4.445256   16.310483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565859    2.213740   16.271604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161599    5.929386   14.201421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444773    8.159357   14.180784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725703    8.906557   16.262987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440491    6.705032   16.281385    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155998    8.908714   16.258696    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287569    1.214689   20.030643    ( 0.0000,  0.0000,  0.0000)
  49 H      6.981142    2.062193   19.155878    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868748    2.065640   21.043896    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925237    4.256482   19.973415    ( 0.0000,  0.0000,  0.0000)
  52 H      2.448924    3.681309   17.238164    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631695    3.562979   20.082624    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967298    4.673627   19.032768    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518786    1.276305   20.891636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249598    3.431490   20.305922    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437257    5.901964   20.798174    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726768    6.644678   20.960287    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802754    8.697474   20.041324    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014059    8.843095   19.041484    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599516    7.820744   20.430779    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977022    8.441676   18.950312    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690548    5.594787   20.440713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608728    7.192386   20.563142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470247    2.097930   20.011620    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900520    4.217126   19.758534    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095923    8.671796   19.904042    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894954    2.135900   21.233999    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032910    6.778222   21.065823    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822667    8.714528   20.000903    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105972    4.457202   19.986528    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154717    6.402985   20.831812    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:55  -5.64   +inf  -266.413021    2             
iter:   2  18:01:00  -5.64  -3.77  -266.412663    2             
iter:   3  18:02:05  -6.51  -3.91  -266.412229    2             
iter:   4  18:03:10  -7.42  -4.56  -266.412209    2             

Converged after 4 iterations.

Dipole moment: (31.151588, 26.979452, -1.110708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.780692
Potential:     +455.853175
External:        +0.000000
XC:            -125.112613
Entropy (-ST):   -0.539498
Local:          +10.897669
--------------------------
Free energy:   -266.681958
Extrapolated:  -266.412209

Fermi level: -3.23692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51527    0.23544
  0   295     -3.40151    0.20959
  0   296     -3.36697    0.19648
  0   297     -3.25484    0.13617

  1   294     -3.65091    0.24608
  1   295     -3.52180    0.23631
  1   296     -3.46747    0.22733
  1   297     -3.34783    0.18799



Forces in eV/Ang:
  0 Cu    0.01310    0.00401    0.04289
  1 Cu   -0.00455   -0.01200    0.04182
  2 Cu   -0.01009    0.00603    0.03889
  3 Cu    0.00042   -0.00541    0.04288
  4 Cu    0.04760   -0.01252   -0.06280
  5 Cu    0.00066    0.01003   -0.05581
  6 Cu   -0.01473    0.05185    0.01659
  7 Cu   -0.02534    0.00080   -0.02102
  8 Cu    0.00120   -0.00285   -0.00101
  9 Cu    0.00284   -0.00304   -0.00116
 10 Cu    0.00401   -0.00246    0.00109
 11 Cu    0.00226   -0.00190    0.00225
 12 Cu    0.00462   -0.00229    0.00151
 13 Cu    0.01140   -0.00463   -0.00393
 14 Cu    0.01045   -0.00829    0.00028
 15 Cu    0.01111   -0.01065   -0.00496
 16 Cu    0.00540    0.01181    0.02882
 17 Cu   -0.00379    0.00493    0.03348
 18 Cu   -0.00198    0.00425    0.05306
 19 Cu    0.00659    0.00951    0.04011
 20 Cu   -0.00516   -0.01008   -0.04053
 21 Cu   -0.01723   -0.00706    0.01309
 22 Cu   -0.00445    0.00808   -0.02386
 23 Cu    0.00239   -0.00202    0.00129
 24 Cu    0.00330   -0.00293    0.00074
 25 Cu    0.00271   -0.00206    0.00022
 26 Cu    0.00166   -0.00252    0.00094
 27 Cu    0.00504   -0.00554    0.00125
 28 Cu    0.00519   -0.00443    0.00193
 29 Cu    0.00434   -0.00445    0.00184
 30 Cu   -0.00133   -0.00664    0.05397
 31 Cu    0.00533   -0.00763    0.04289
 32 Cu    0.01719    0.00923   -0.03178
 33 Cu   -0.03265   -0.01387   -0.07698
 34 Cu    0.00478   -0.00217   -0.00040
 35 Cu    0.00363   -0.00124    0.00225
 36 Cu    0.01043   -0.01014    0.00553
 37 Cu    0.00546   -0.00303    0.00144
 38 Cu   -0.00206    0.00533    0.05457
 39 Cu   -0.00118   -0.00437    0.04698
 40 Cu   -0.01335   -0.01429   -0.03491
 41 Cu    0.00768   -0.03533   -0.00705
 42 Cu    0.01360    0.05614   -0.04809
 43 Cu    0.00268   -0.00349    0.00327
 44 Cu    0.00272   -0.00135    0.00179
 45 Cu    0.00664   -0.00336    0.00188
 46 Cu    0.00485   -0.00233    0.00150
 47 Cu    0.00332   -0.00473    0.00054
 48 H     0.00002    0.00429   -0.00607
 49 H     0.00218    0.00566   -0.01872
 50 H    -0.00641    0.00157    0.00265
 51 H    -0.00019   -0.00143    0.00619
 52 H    -0.09281    0.03640   -0.00624
 53 H    -0.00708    0.00088    0.00336
 54 H    -0.02031    0.00939    0.01321
 55 H    -0.00112   -0.00458    0.00797
 56 H    -0.00175   -0.00418    0.01605
 57 H    -0.00111    0.00061    0.00681
 58 H    -0.00041    0.00070    0.00277
 59 H    -0.00172   -0.00418   -0.00468
 60 H     0.00393   -0.01203    0.00542
 61 H    -0.00050   -0.00069   -0.00337
 62 H    -0.00329   -0.00012   -0.00715
 63 H    -0.00373   -0.00113    0.00576
 64 H    -0.00348    0.00047    0.00223
 65 O     0.02250    0.00064    0.00615
 66 O    -0.00794   -0.00087    0.00993
 67 O    -0.00290    0.00228   -0.00549
 68 O     0.00981    0.00425    0.00791
 69 O     0.00271    0.00015    0.00504
 70 O     0.00332   -0.01098   -0.00898
 71 O    -0.02210    0.01801   -0.00149
 72 O    -0.00231   -0.00036    0.00330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166460    1.492197   14.195048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451994    3.711592   14.168066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725312    1.490496   14.199716    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003764    3.712151   14.215389    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310432    4.454335   16.279498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031606    2.208917   16.291573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741981    4.450360   16.380492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443170    2.222721   16.317056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729135    5.923008   14.220189    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017786    8.158417   14.187117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299123    5.933081   14.194460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580383    8.161487   14.184255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590907    6.676776   16.278881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298629    8.894722   16.283776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015305    6.681101   16.286823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297581    1.485115   14.186378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595940    3.711889   14.196321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170997    4.444756   16.310410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566050    2.213613   16.271624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161779    5.929257   14.201464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444902    8.159294   14.180849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726055    8.906132   16.262960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440731    6.704754   16.281377    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156051    8.908346   16.258662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287708    1.214730   20.030488    ( 0.0000,  0.0000,  0.0000)
  49 H      6.981765    2.062427   19.155248    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868533    2.065888   21.043356    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925048    4.256769   19.973100    ( 0.0000,  0.0000,  0.0000)
  52 H      2.450322    3.679164   17.237861    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631463    3.563083   20.082781    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965813    4.674276   19.033195    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518619    1.276438   20.891388    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249343    3.431652   20.305728    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437246    5.901989   20.798569    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726848    6.644708   20.960393    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802690    8.697295   20.041142    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014215    8.842238   19.041495    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599550    7.820786   20.430712    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976898    8.441779   18.950135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690410    5.594892   20.440718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608611    7.192412   20.563347    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470764    2.098124   20.011378    ( 0.0000,  0.0000,  0.0000)
  66 O      3.900245    4.217290   19.758290    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095824    8.671868   19.903900    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894879    2.136178   21.233527    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032940    6.778308   21.066144    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822645    8.714032   20.000795    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105002    4.457832   19.986733    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154605    6.402965   20.831943    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:17  -5.48   +inf  -266.412998    3             
iter:   2  18:10:22  -5.50  -3.71  -266.412697    2             
iter:   3  18:11:27  -6.37  -3.85  -266.412040    2             
iter:   4  18:12:32  -7.29  -4.52  -266.412032    2             
iter:   5  18:13:37  -7.30  -4.63  -266.412062    2             
iter:   6  18:14:42  -7.95  -4.62  -266.412059    2             

Converged after 6 iterations.

Dipole moment: (31.137422, 27.038253, -1.111260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.946919
Potential:     +456.003334
External:        +0.000000
XC:            -125.095809
Entropy (-ST):   -0.539464
Local:          +10.897067
--------------------------
Free energy:   -266.681791
Extrapolated:  -266.412059

Fermi level: -3.23713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51537    0.23543
  0   295     -3.40169    0.20957
  0   296     -3.36722    0.19650
  0   297     -3.25509    0.13619

  1   294     -3.65113    0.24608
  1   295     -3.52203    0.23632
  1   296     -3.46761    0.22732
  1   297     -3.34807    0.18800



Forces in eV/Ang:
  0 Cu    0.01311    0.00430    0.04412
  1 Cu   -0.00447   -0.01223    0.04314
  2 Cu   -0.01011    0.00637    0.03995
  3 Cu    0.00041   -0.00570    0.04406
  4 Cu    0.04785   -0.01264   -0.06194
  5 Cu    0.00062    0.00962   -0.05545
  6 Cu   -0.01465    0.05112    0.01752
  7 Cu   -0.02475    0.00083   -0.02043
  8 Cu    0.00094   -0.00350   -0.00185
  9 Cu    0.00306   -0.00314   -0.00275
 10 Cu    0.00493   -0.00280    0.00033
 11 Cu    0.00287   -0.00288    0.00121
 12 Cu    0.00683   -0.00358    0.00159
 13 Cu    0.01473   -0.00693   -0.00494
 14 Cu    0.00807   -0.00468    0.00083
 15 Cu    0.00835   -0.01893   -0.00959
 16 Cu    0.00534    0.01149    0.02999
 17 Cu   -0.00383    0.00517    0.03464
 18 Cu   -0.00194    0.00399    0.05437
 19 Cu    0.00658    0.00973    0.04140
 20 Cu   -0.00521   -0.00973   -0.03991
 21 Cu   -0.01763   -0.00722    0.01409
 22 Cu   -0.00398    0.00773   -0.02275
 23 Cu    0.00222   -0.00256   -0.00017
 24 Cu    0.00394   -0.00319   -0.00034
 25 Cu    0.00359   -0.00273   -0.00023
 26 Cu    0.00189   -0.00271    0.00046
 27 Cu    0.00677   -0.00674    0.00160
 28 Cu    0.00634   -0.00437    0.00224
 29 Cu    0.00502   -0.00532    0.00151
 30 Cu   -0.00134   -0.00622    0.05533
 31 Cu    0.00525   -0.00793    0.04429
 32 Cu    0.01690    0.00932   -0.03088
 33 Cu   -0.03269   -0.01418   -0.07606
 34 Cu    0.00533   -0.00241   -0.00107
 35 Cu    0.00382   -0.00191    0.00130
 36 Cu    0.01593   -0.01121    0.01225
 37 Cu    0.00587   -0.00347    0.00272
 38 Cu   -0.00204    0.00501    0.05583
 39 Cu   -0.00114   -0.00409    0.04848
 40 Cu   -0.01273   -0.01426   -0.03382
 41 Cu    0.00742   -0.03555   -0.00572
 42 Cu    0.01384    0.05623   -0.04668
 43 Cu    0.00334   -0.00391    0.00254
 44 Cu    0.00297   -0.00274    0.00039
 45 Cu    0.00696   -0.00369    0.00162
 46 Cu    0.00407   -0.00597    0.00292
 47 Cu    0.00360   -0.00518    0.00131
 48 H     0.00069    0.00281   -0.00472
 49 H     0.00505    0.00499   -0.00547
 50 H    -0.00010   -0.00036    0.00403
 51 H    -0.00408   -0.00194    0.00789
 52 H    -0.09904    0.04582   -0.00388
 53 H    -0.00372    0.00384    0.00284
 54 H    -0.01331    0.00774    0.00519
 55 H     0.00085   -0.00321    0.00988
 56 H    -0.00268   -0.00340    0.01581
 57 H    -0.00146    0.00216    0.00593
 58 H    -0.00042    0.00150    0.00285
 59 H    -0.00038   -0.00320   -0.00415
 60 H     0.00443   -0.00686    0.00009
 61 H    -0.00164   -0.00167   -0.00254
 62 H    -0.00284   -0.00067   -0.00512
 63 H    -0.00347   -0.00223    0.00546
 64 H    -0.00226   -0.00023    0.00202
 65 O    -0.00245   -0.00801    0.00194
 66 O    -0.00488    0.00005    0.01315
 67 O     0.00122   -0.00054   -0.00917
 68 O     0.00645   -0.00689    0.02327
 69 O     0.00495    0.00487   -0.00401
 70 O    -0.00204    0.00949    0.00322
 71 O     0.01106   -0.00616   -0.00594
 72 O     0.00328    0.00147   -0.00001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166501    1.491899   14.194937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452163    3.711357   14.168049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725596    1.490175   14.199546    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003957    3.711959   14.215401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310665    4.454224   16.279525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031848    2.208706   16.291719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742159    4.449844   16.380595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443370    2.221785   16.316418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729300    5.922753   14.220309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018000    8.158183   14.187116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299298    5.932899   14.194424    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580469    8.161254   14.184244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591188    6.676442   16.278956    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298828    8.894539   16.283843    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015523    6.680679   16.286842    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297667    1.484979   14.186509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596082    3.711682   14.196313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171427    4.444135   16.310411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566274    2.213444   16.271672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161998    5.929086   14.201521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445060    8.159193   14.180916    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726472    8.905615   16.262940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441002    6.704360   16.281405    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156122    8.907893   16.258642    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287875    1.214818   20.030309    ( 0.0000,  0.0000,  0.0000)
  49 H      6.982553    2.062723   19.154493    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868273    2.066195   21.042671    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924778    4.257137   19.972698    ( 0.0000,  0.0000,  0.0000)
  52 H      2.452144    3.676515   17.237519    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631188    3.563254   20.082981    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963978    4.675098   19.033713    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518415    1.276595   20.891056    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249015    3.431842   20.305461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437220    5.902054   20.799076    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726917    6.644763   20.960541    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802618    8.697069   20.040921    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014409    8.841179   19.041488    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599567    7.820826   20.430648    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976739    8.441903   18.949937    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690232    5.594998   20.440705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608472    7.192443   20.563609    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471261    2.098229   20.011148    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899864    4.217533   19.757957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095748    8.671949   19.903692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894824    2.136466   21.233062    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033021    6.778469   21.066433    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822597    8.713639   20.000719    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104142    4.458419   19.986848    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154523    6.402949   20.832074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:39  -5.31   +inf  -266.412778    2             
iter:   2  18:19:44  -5.49  -3.66  -266.412484    2             
iter:   3  18:20:49  -6.28  -3.85  -266.411816    2             
iter:   4  18:21:54  -6.43  -4.24  -266.411837    2             
iter:   5  18:22:59  -7.12  -4.62  -266.411850    2             
iter:   6  18:24:04  -7.39  -4.50  -266.411830    2             
iter:   7  18:25:09  -7.36  -4.77  -266.411813    2             
iter:   8  18:26:14  -8.41  -4.99  -266.411807    2             

Converged after 8 iterations.

Dipole moment: (31.116292, 27.106271, -1.110250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.650080
Potential:     +455.736447
External:        +0.000000
XC:            -125.125352
Entropy (-ST):   -0.539495
Local:          +10.896926
--------------------------
Free energy:   -266.681554
Extrapolated:  -266.411807

Fermi level: -3.23669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51484    0.23542
  0   295     -3.40128    0.20959
  0   296     -3.36681    0.19651
  0   297     -3.25473    0.13625

  1   294     -3.65070    0.24608
  1   295     -3.52165    0.23633
  1   296     -3.46709    0.22730
  1   297     -3.34758    0.18798



Forces in eV/Ang:
  0 Cu    0.01308    0.00402    0.04323
  1 Cu   -0.00440   -0.01194    0.04234
  2 Cu   -0.01013    0.00604    0.03917
  3 Cu    0.00036   -0.00543    0.04310
  4 Cu    0.04803   -0.01237   -0.06300
  5 Cu    0.00070    0.00932   -0.05668
  6 Cu   -0.01459    0.05132    0.01656
  7 Cu   -0.02451    0.00044   -0.02175
  8 Cu    0.00184   -0.00350   -0.00220
  9 Cu    0.00386   -0.00378   -0.00387
 10 Cu    0.00433   -0.00240    0.00061
 11 Cu    0.00219   -0.00271    0.00073
 12 Cu    0.00596   -0.00428   -0.00108
 13 Cu    0.01363   -0.00785   -0.00796
 14 Cu    0.00851   -0.00440   -0.00117
 15 Cu    0.00910   -0.01954   -0.01120
 16 Cu    0.00535    0.01183    0.02910
 17 Cu   -0.00389    0.00481    0.03374
 18 Cu   -0.00189    0.00432    0.05346
 19 Cu    0.00670    0.00935    0.04060
 20 Cu   -0.00518   -0.01032   -0.04127
 21 Cu   -0.01762   -0.00711    0.01317
 22 Cu   -0.00390    0.00782   -0.02393
 23 Cu    0.00281   -0.00241   -0.00123
 24 Cu    0.00360   -0.00358   -0.00094
 25 Cu    0.00276   -0.00252   -0.00118
 26 Cu    0.00186   -0.00277   -0.00037
 27 Cu    0.00607   -0.00651   -0.00121
 28 Cu    0.00598   -0.00521   -0.00020
 29 Cu    0.00492   -0.00491   -0.00077
 30 Cu   -0.00129   -0.00656    0.05438
 31 Cu    0.00523   -0.00761    0.04329
 32 Cu    0.01685    0.00897   -0.03203
 33 Cu   -0.03253   -0.01402   -0.07747
 34 Cu    0.00514   -0.00276   -0.00229
 35 Cu    0.00375   -0.00180    0.00028
 36 Cu    0.01906   -0.01245    0.01248
 37 Cu    0.00618   -0.00480   -0.00015
 38 Cu   -0.00211    0.00536    0.05480
 39 Cu   -0.00120   -0.00442    0.04750
 40 Cu   -0.01254   -0.01474   -0.03456
 41 Cu    0.00755   -0.03611   -0.00637
 42 Cu    0.01415    0.05624   -0.04779
 43 Cu    0.00332   -0.00381    0.00135
 44 Cu    0.00335   -0.00286   -0.00041
 45 Cu    0.00613   -0.00292   -0.00073
 46 Cu    0.00484   -0.00574    0.00088
 47 Cu    0.00491   -0.00456   -0.00152
 48 H     0.00367   -0.00115   -0.00414
 49 H     0.01113    0.00547    0.00627
 50 H     0.00668   -0.00123    0.00317
 51 H    -0.00833   -0.00192    0.00902
 52 H    -0.10207    0.04975   -0.00320
 53 H    -0.00218    0.00651    0.00265
 54 H    -0.01349    0.00965   -0.00334
 55 H     0.00308    0.00086    0.01143
 56 H    -0.00412   -0.00126    0.01417
 57 H    -0.00061    0.00151    0.00544
 58 H     0.00107    0.00252    0.00345
 59 H    -0.00007   -0.00307   -0.00426
 60 H     0.00508   -0.00567   -0.00454
 61 H    -0.00165   -0.00133   -0.00272
 62 H    -0.00289   -0.00114   -0.00547
 63 H    -0.00286   -0.00188    0.00575
 64 H    -0.00137   -0.00110    0.00239
 65 O    -0.01580   -0.00457   -0.00845
 66 O     0.00011   -0.00272    0.01676
 67 O     0.00227   -0.00205   -0.00840
 68 O    -0.00219   -0.01218    0.02559
 69 O     0.00195    0.00665   -0.00542
 70 O    -0.00358    0.01266    0.00908
 71 O     0.01669   -0.01419    0.00139
 72 O     0.00325    0.00139   -0.00130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166556    1.491537   14.194796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452371    3.711062   14.168009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725934    1.489793   14.199347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004188    3.711715   14.215406    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310960    4.454042   16.279537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032157    2.208404   16.291864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742386    4.449265   16.380701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443602    2.220552   16.315599    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729503    5.922439   14.220425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018256    8.157889   14.187103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299508    5.932672   14.194377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580572    8.160970   14.184226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591528    6.676025   16.279022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299074    8.894292   16.283910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015798    6.680165   16.286851    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297773    1.484803   14.186649    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596251    3.711429   14.196290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172038    4.443358   16.310497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566540    2.213209   16.271714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162260    5.928866   14.201578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445256    8.159045   14.180976    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726949    8.905002   16.262894    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441317    6.703832   16.281447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156232    8.907350   16.258601    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288117    1.214907   20.030113    ( 0.0000,  0.0000,  0.0000)
  49 H      6.983620    2.063098   19.153754    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868054    2.066562   21.041797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924355    4.257603   19.972201    ( 0.0000,  0.0000,  0.0000)
  52 H      2.454497    3.673290   17.237136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630884    3.563542   20.083230    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961727    4.676150   19.034220    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518196    1.276838   20.890640    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248580    3.432096   20.305075    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437188    5.902157   20.799707    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726993    6.644862   20.960748    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802541    8.696791   20.040651    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014655    8.839898   19.041394    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599564    7.820871   20.430584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976540    8.442044   18.949714    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690017    5.595110   20.440673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608318    7.192466   20.563943    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471552    2.098282   20.010790    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899429    4.217834   19.757559    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095713    8.672021   19.903420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894672    2.136697   21.232625    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033116    6.778739   21.066667    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822496    8.713408   20.000761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103484    4.458848   19.986961    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154473    6.402934   20.832189    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:02  -5.42   +inf  -266.411552    2             
iter:   2  18:29:07  -6.94  -4.36  -266.411539    2             
iter:   3  18:30:12  -6.41  -4.42  -266.411550    2             
iter:   4  18:31:17  -7.34  -4.56  -266.411524    2             
iter:   5  18:32:22  -7.64  -4.68  -266.411510    2             

Converged after 5 iterations.

Dipole moment: (31.091123, 27.184488, -1.109947) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.683345
Potential:     +455.766817
External:        +0.000000
XC:            -125.122361
Entropy (-ST):   -0.539483
Local:          +10.897121
--------------------------
Free energy:   -266.681252
Extrapolated:  -266.411510

Fermi level: -3.23673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51485    0.23541
  0   295     -3.40134    0.20959
  0   296     -3.36687    0.19652
  0   297     -3.25485    0.13629

  1   294     -3.65076    0.24608
  1   295     -3.52180    0.23634
  1   296     -3.46707    0.22729
  1   297     -3.34761    0.18798



Forces in eV/Ang:
  0 Cu    0.01299    0.00419    0.04263
  1 Cu   -0.00431   -0.01210    0.04182
  2 Cu   -0.01015    0.00619    0.03876
  3 Cu    0.00025   -0.00565    0.04243
  4 Cu    0.04826   -0.01227   -0.06390
  5 Cu    0.00049    0.00884   -0.05817
  6 Cu   -0.01423    0.05104    0.01608
  7 Cu   -0.02388    0.00012   -0.02305
  8 Cu    0.00130   -0.00244   -0.00271
  9 Cu    0.00219   -0.00165   -0.00383
 10 Cu    0.00349   -0.00176   -0.00040
 11 Cu    0.00220   -0.00148   -0.00047
 12 Cu    0.00840   -0.00363   -0.00111
 13 Cu    0.01358   -0.00759   -0.00954
 14 Cu    0.00768   -0.00167   -0.00137
 15 Cu    0.00828   -0.01261   -0.00812
 16 Cu    0.00540    0.01159    0.02870
 17 Cu   -0.00379    0.00498    0.03346
 18 Cu   -0.00189    0.00420    0.05302
 19 Cu    0.00668    0.00947    0.04025
 20 Cu   -0.00481   -0.01048   -0.04218
 21 Cu   -0.01762   -0.00718    0.01282
 22 Cu   -0.00344    0.00775   -0.02381
 23 Cu    0.00148   -0.00175   -0.00167
 24 Cu    0.00318   -0.00365   -0.00178
 25 Cu    0.00281   -0.00226   -0.00125
 26 Cu    0.00207   -0.00300   -0.00090
 27 Cu    0.00719   -0.00822   -0.00031
 28 Cu    0.00598   -0.00667   -0.00102
 29 Cu    0.00414   -0.00465    0.00009
 30 Cu   -0.00118   -0.00635    0.05363
 31 Cu    0.00526   -0.00783    0.04272
 32 Cu    0.01672    0.00866   -0.03291
 33 Cu   -0.03268   -0.01398   -0.07820
 34 Cu    0.00564   -0.00253   -0.00410
 35 Cu    0.00443   -0.00042    0.00083
 36 Cu    0.01725   -0.00902    0.01383
 37 Cu    0.00662   -0.00331   -0.00177
 38 Cu   -0.00219    0.00523    0.05443
 39 Cu   -0.00129   -0.00423    0.04716
 40 Cu   -0.01236   -0.01492   -0.03453
 41 Cu    0.00738   -0.03638   -0.00658
 42 Cu    0.01411    0.05625   -0.04785
 43 Cu    0.00285   -0.00432    0.00244
 44 Cu    0.00241   -0.00378   -0.00119
 45 Cu    0.00466   -0.00367   -0.00084
 46 Cu    0.00303   -0.00756    0.00261
 47 Cu    0.00491   -0.00513   -0.00218
 48 H     0.00527   -0.00272   -0.00441
 49 H     0.01228    0.00617    0.00178
 50 H     0.00627   -0.00074    0.00131
 51 H    -0.00974   -0.00131    0.00813
 52 H    -0.10427    0.05129   -0.00246
 53 H    -0.00312    0.00601    0.00294
 54 H    -0.01902    0.01294   -0.00284
 55 H     0.00300    0.00152    0.01047
 56 H    -0.00582    0.00018    0.01268
 57 H     0.00067    0.00138    0.00626
 58 H     0.00248    0.00394    0.00423
 59 H    -0.00154   -0.00345   -0.00443
 60 H     0.00469   -0.00940   -0.00163
 61 H    -0.00115   -0.00033   -0.00363
 62 H    -0.00363   -0.00163   -0.00747
 63 H    -0.00225   -0.00065    0.00641
 64 H    -0.00096   -0.00169    0.00369
 65 O    -0.00985   -0.00051   -0.00681
 66 O     0.00041   -0.00395    0.01590
 67 O     0.00142   -0.00146   -0.00588
 68 O    -0.00279   -0.00892    0.02034
 69 O    -0.00008    0.00615   -0.00281
 70 O     0.00004    0.00584    0.00494
 71 O     0.00665   -0.00753    0.00393
 72 O     0.00115    0.00078   -0.00031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |            H  Cu |  
 |    |    Cu    Cu    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     1.166617    1.491119   14.194611    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452595    3.710730   14.167942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726323    1.489347   14.199095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004466    3.711429   14.215380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311371    4.453787   16.279530    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032551    2.207992   16.291975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742660    4.448654   16.380811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443863    2.219077   16.314615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729729    5.922065   14.220528    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018556    8.157521   14.187062    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299760    5.932392   14.194315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580699    8.160621   14.184189    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591956    6.675476   16.279094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299377    8.893944   16.283961    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016127    6.679546   16.286864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297912    1.484585   14.186767    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596462    3.711143   14.196258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172837    4.442450   16.310710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566867    2.212920   16.271720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162564    5.928580   14.201651    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445481    8.158826   14.181015    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727472    8.904259   16.262816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441654    6.703111   16.281534    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156386    8.906687   16.258523    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288475    1.214972   20.029890    ( 0.0000,  0.0000,  0.0000)
  49 H      6.985045    2.063581   19.152958    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867875    2.067013   21.040665    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923723    4.258194   19.971570    ( 0.0000,  0.0000,  0.0000)
  52 H      2.457478    3.669382   17.236712    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630532    3.563962   20.083542    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958881    4.677536   19.034721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517959    1.277199   20.890107    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247988    3.432448   20.304518    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437171    5.902304   20.800501    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727103    6.645035   20.961038    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802434    8.696442   20.040321    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014958    8.838284   19.041244    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599544    7.820939   20.430504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976279    8.442200   18.949424    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689765    5.595250   20.440627    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608152    7.192469   20.564387    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471693    2.098338   20.010303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898934    4.218182   19.757065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095714    8.672091   19.903113    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894391    2.136913   21.232136    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033195    6.779134   21.066878    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822392    8.713259   20.000875    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102906    4.459195   19.987113    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154427    6.402910   20.832300    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:23  -5.17   +inf  -266.411692    3             
iter:   2  18:38:28  -5.77  -3.83  -266.411434    2             
iter:   3  18:39:33  -6.73  -3.89  -266.411149    2             
iter:   4  18:40:38  -6.31  -4.32  -266.411136    2             
iter:   5  18:41:43  -7.14  -4.47  -266.411119    2             
iter:   6  18:42:48  -7.17  -4.68  -266.411117    2             
