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

User:   hhkri@x057.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    23097
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: -2177581.329703

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: 265.85 MiB
  Calculator: 1165.09 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: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 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: 74
Number of atomic orbitals: 482
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.152128    1.464773   14.198908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441602    3.682702   14.190857    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731150    1.466110   14.203300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012587    3.684516   14.197890    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285173    4.411125   16.334613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002325    2.185448   16.331327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712289    4.416440   16.286875    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431554    2.182870   16.308408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728226    5.917327   14.200409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013848    8.136877   14.199974    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293923    5.904817   14.206466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577656    8.140805   14.192144    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577395    6.636854   16.291069    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287495    8.851963   16.323035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005977    6.637817   16.322871    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295288    1.456247   14.203015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577873    3.687227   14.193900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151490    4.415908   16.278266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577628    2.185706   16.317421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157575    5.915355   14.190798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440927    8.135853   14.190701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718305    8.864814   16.288096    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432162    6.638464   16.311784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146006    8.862472   16.283740    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374171    1.726104   19.706639    ( 0.0000,  0.0000,  0.0000)
  49 H      7.040027    2.723518   18.157305    ( 0.0000,  0.0000,  0.0000)
  50 H      6.329927    2.403305   20.049836    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024142    4.585386   19.653727    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179551    4.509988   18.551690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791585    3.950075   19.686693    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379499    4.845462   18.525860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718594    1.473197   20.112289    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653162    3.132013   20.130582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353915    6.132692   19.662669    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356787    7.032388   18.546621    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148587    6.812532   20.081808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032431    8.995109   19.646817    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192736    8.932745   18.548161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809240    8.408364   19.691577    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363645    9.313978   18.534394    ( 0.0000,  0.0000,  0.0000)
  64 H      4.687725    5.904328   20.067538    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638616    7.605149   20.077206    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527979    2.565777   19.571484    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041490    4.531977   19.562045    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354196    0.344742   19.549533    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162021    2.312501   20.499564    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483955    6.976200   19.558934    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049916    8.930592   19.558029    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342036    4.804124   19.543044    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137816    6.761133   20.454747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:27  +0.57   +inf  -316.180828    3             
iter:   2  21:00:32  -1.44  -1.13  -305.135362    33            
iter:   3  21:01:37  -0.86  -1.17  -347.168854    36            
iter:   4  21:02:42  -0.36  -1.09  -324.841138    34            
iter:   5  21:03:46  -1.64  -1.40  -289.874140    35            
iter:   6  21:04:51  -1.68  -1.55  -275.605447    4             
iter:   7  21:05:56  -1.30  -1.69  -286.227490    37            
iter:   8  21:07:01  -1.36  -1.51  -276.280883    35            
iter:   9  21:08:06  -1.28  -1.73  -270.480889    35            
iter:  10  21:09:11  -3.03  -2.01  -269.550982    3             
iter:  11  21:10:16  -2.20  -2.10  -269.480153    35            
iter:  12  21:11:21  -2.56  -2.28  -269.280125    4             
iter:  13  21:12:26  -2.78  -2.45  -269.107293    4             
iter:  14  21:13:31  -3.76  -2.62  -269.125692    3             
iter:  15  21:14:36  -3.34  -2.67  -269.106356    3             
iter:  16  21:15:41  -4.31  -2.76  -269.064011    3             
iter:  17  21:16:46  -4.71  -3.08  -269.062404    3             
iter:  18  21:17:51  -4.70  -3.12  -269.063094    3             
iter:  19  21:18:56  -5.08  -3.24  -269.060544    2             
iter:  20  21:20:01  -5.32  -3.40  -269.060454    3             
iter:  21  21:21:06  -5.83  -3.59  -269.060426    3             
iter:  22  21:22:11  -6.24  -3.70  -269.060373    3             
iter:  23  21:23:16  -6.41  -3.82  -269.060221    2             
iter:  24  21:24:21  -6.59  -3.94  -269.060090    3             
iter:  25  21:25:26  -6.53  -4.05  -269.060003    3             
iter:  26  21:26:31  -7.11  -4.13  -269.059942    2             
iter:  27  21:27:35  -7.24  -4.30  -269.059913    2             
iter:  28  21:28:40  -7.17  -4.50  -269.059908    2             
iter:  29  21:29:45  -7.64  -4.58  -269.059914    2             

Converged after 29 iterations.

Dipole moment: (45.985929, -9.069869, 0.512455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -624.814949
Potential:     +468.182717
External:        +0.000000
XC:            -123.137238
Entropy (-ST):   -0.524917
Local:          +10.972014
--------------------------
Free energy:   -269.322373
Extrapolated:  -269.059914

Fermi level: -1.90730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.18701    0.23563
  0   296     -2.15623    0.23085
  0   297     -2.00342    0.18084
  0   298     -1.63881    0.01597

  1   295     -2.22964    0.24043
  1   296     -2.20184    0.23751
  1   297     -2.11738    0.22274
  1   298     -1.99980    0.17902



Forces in eV/Ang:
  0 Cu    0.00153   -0.00594    0.03443
  1 Cu    0.00133   -0.00150    0.04985
  2 Cu    0.00435   -0.00106    0.04367
  3 Cu   -0.00035    0.00012    0.04075
  4 Cu   -0.00073   -0.01600   -0.02957
  5 Cu   -0.00328   -0.00221    0.01648
  6 Cu   -0.01337   -0.02376   -0.02237
  7 Cu   -0.00557   -0.01650   -0.01574
  8 Cu   -0.01689    0.01259    0.02264
  9 Cu   -0.02190   -0.00223    0.00788
 10 Cu    0.01561    0.00226    0.00356
 11 Cu    0.02020   -0.00378    0.02793
 12 Cu    0.05778   -0.15587    0.16169
 13 Cu    0.10102    0.03140    0.08181
 14 Cu    0.00350    0.00234   -0.02731
 15 Cu    0.05694   -0.00031   -0.04379
 16 Cu   -0.00243    0.00139    0.04963
 17 Cu    0.00533   -0.00027    0.03696
 18 Cu    0.00251    0.00793    0.03120
 19 Cu   -0.01001    0.00101    0.04359
 20 Cu   -0.01461   -0.03019   -0.00390
 21 Cu   -0.00473   -0.01052   -0.01379
 22 Cu   -0.01525   -0.00503   -0.03434
 23 Cu    0.00090    0.00875   -0.00515
 24 Cu   -0.00206    0.00803    0.00255
 25 Cu    0.00459   -0.01570    0.00859
 26 Cu   -0.00100    0.01470    0.00470
 27 Cu    0.00355    0.02190   -0.02700
 28 Cu   -0.00356   -0.00418   -0.02415
 29 Cu   -0.00054    0.00215   -0.01271
 30 Cu   -0.00371    0.00239    0.04927
 31 Cu    0.00080   -0.00080    0.03988
 32 Cu   -0.00658   -0.00615   -0.03768
 33 Cu   -0.00563   -0.01659   -0.04973
 34 Cu    0.00461    0.00830    0.00467
 35 Cu    0.00412   -0.00262   -0.01522
 36 Cu   -0.00449    0.00684   -0.02112
 37 Cu   -0.25356    0.21596    0.59224
 38 Cu    0.00227    0.00424    0.04357
 39 Cu    0.00623    0.00267    0.05119
 40 Cu   -0.00986   -0.00825   -0.03373
 41 Cu    0.00611   -0.01443   -0.02201
 42 Cu    0.00503   -0.00904   -0.01277
 43 Cu   -0.00325   -0.00794    0.00670
 44 Cu    0.00699   -0.00094   -0.00744
 45 Cu   -0.01117   -0.00611   -0.02116
 46 Cu    0.00320    0.00271   -0.01034
 47 Cu    0.02174   -0.03092   -0.04672
 48 H    -0.29928    0.11946   -0.33729
 49 H     0.74207   -0.40853   -0.01887
 50 H     0.68513    0.02598   -0.11079
 51 H    -0.03732    0.01122    0.00975
 52 H    -0.00963   -0.00206    0.15540
 53 H    -0.12960   -0.16028   -0.04277
 54 H    -0.01667   -0.01268    0.15150
 55 H     0.13494    0.25148    0.07253
 56 H     0.17506   -0.30539    0.09818
 57 H     0.01620   -0.03533    0.01276
 58 H     0.01490   -0.00421    0.10450
 59 H    -0.05364   -0.01662    0.03100
 60 H    -0.04129    0.00805    0.00366
 61 H    -0.02051    0.00164    0.12584
 62 H     0.02983    0.05416    0.00672
 63 H    -0.01752    0.01473    0.11121
 64 H     0.00695   -0.00799    0.02000
 65 H    -0.00544    0.01087    0.01680
 66 O    -1.84250    0.42115   -0.06066
 67 O     0.01654    0.00923   -0.17891
 68 O     0.11084   -0.12229   -0.10687
 69 O     0.47553    0.10927   -0.47834
 70 O    -0.01159    0.11107   -0.11250
 71 O     0.01055   -0.09351   -0.14373
 72 O     0.00340    0.11975   -0.13992
 73 O     0.04143    0.00284   -0.06398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.151881    1.465013   14.199175    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441392    3.682743   14.190839    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731360    1.466231   14.203314    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012771    3.684563   14.198042    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285723    4.409766   16.336175    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003265    2.185872   16.332126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712234    4.416648   16.286384    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432126    2.182999   16.307782    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728243    5.917506   14.200286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013828    8.137048   14.199906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293968    5.904686   14.206541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577653    8.141032   14.192095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577443    6.637185   16.290625    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287466    8.851943   16.322561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005960    6.637963   16.322585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295352    1.456406   14.203004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577924    3.687258   14.193686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151524    4.416176   16.277800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575109    2.187981   16.323572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157545    5.915368   14.190777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440998    8.135926   14.190528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718198    8.864878   16.287702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432203    6.638688   16.311534    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146218    8.862271   16.283091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371590    1.727240   19.704046    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042651    2.720893   18.151340    ( 0.0000,  0.0000,  0.0000)
  50 H      6.339295    2.404041   20.048693    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023621    4.585823   19.653956    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179429    4.510555   18.553510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790135    3.947529   19.686325    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379231    4.844589   18.527490    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720112    1.476129   20.113953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655164    3.128893   20.132506    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354174    6.131590   19.662902    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356976    7.031612   18.547856    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147810    6.812183   20.082552    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032007    8.994866   19.646848    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192705    8.932895   18.549628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809662    8.408069   19.691776    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363120    9.313642   18.535739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.687505    5.904341   20.067949    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638597    7.605500   20.077508    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510412    2.569968   19.571157    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041540    4.532788   19.560403    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355416    0.342689   19.548579    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166994    2.313775   20.495710    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484025    6.976663   19.557901    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050043    8.929561   19.556683    ( 0.0000,  0.0000,  0.0000)
  72 O      1.341986    4.804605   19.541677    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138091    6.761278   20.454336    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:17  -3.92   +inf  -269.130922    3             
iter:   2  21:36:22  -4.39  -3.11  -269.125155    3             
iter:   3  21:37:27  -4.98  -3.20  -269.119114    3             
iter:   4  21:38:32  -5.20  -3.48  -269.117073    3             
iter:   5  21:39:36  -5.09  -3.69  -269.116414    2             
iter:   6  21:40:41  -5.54  -3.71  -269.116014    2             
iter:   7  21:41:46  -5.88  -4.05  -269.116093    3             
iter:   8  21:42:51  -6.77  -4.20  -269.116085    2             
iter:   9  21:43:56  -6.01  -4.24  -269.115962    2             
iter:  10  21:45:01  -7.50  -4.43  -269.115969    2             

Converged after 10 iterations.

Dipole moment: (46.214738, -9.023156, 0.514790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -624.667256
Potential:     +468.122077
External:        +0.000000
XC:            -123.285264
Entropy (-ST):   -0.524749
Local:          +10.976849
--------------------------
Free energy:   -269.378344
Extrapolated:  -269.115969

Fermi level: -1.90675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.18661    0.23565
  0   296     -2.15540    0.23080
  0   297     -2.00278    0.18079
  0   298     -1.63852    0.01601

  1   295     -2.22920    0.24044
  1   296     -2.20162    0.23755
  1   297     -2.11624    0.22260
  1   298     -1.99927    0.17902



Forces in eV/Ang:
  0 Cu    0.00163   -0.00569    0.03144
  1 Cu    0.00157   -0.00120    0.04723
  2 Cu    0.00405   -0.00058    0.04128
  3 Cu   -0.00075    0.00045    0.03854
  4 Cu   -0.00120   -0.01597   -0.03049
  5 Cu   -0.00390   -0.00111    0.01591
  6 Cu   -0.01330   -0.02382   -0.02470
  7 Cu   -0.00580   -0.01603   -0.01748
  8 Cu   -0.01979    0.01381    0.02679
  9 Cu   -0.02042   -0.00249    0.00526
 10 Cu    0.01427    0.00196    0.00369
 11 Cu    0.01944   -0.00371    0.02929
 12 Cu    0.05159   -0.14010    0.15218
 13 Cu    0.09044    0.02705    0.07548
 14 Cu    0.00670    0.00280   -0.02960
 15 Cu    0.05313   -0.00077   -0.04270
 16 Cu   -0.00224    0.00109    0.04686
 17 Cu    0.00527   -0.00059    0.03440
 18 Cu    0.00259    0.00748    0.02826
 19 Cu   -0.00984    0.00064    0.04066
 20 Cu   -0.01400   -0.03036   -0.00506
 21 Cu   -0.00461   -0.01104   -0.01525
 22 Cu   -0.01487   -0.00480   -0.03654
 23 Cu    0.00021    0.00842   -0.00489
 24 Cu   -0.00220    0.00742    0.00267
 25 Cu    0.00486   -0.01572    0.01029
 26 Cu   -0.00006    0.01410    0.00341
 27 Cu    0.00243    0.01871   -0.02826
 28 Cu   -0.00358   -0.00240   -0.02382
 29 Cu    0.00051   -0.00090   -0.01037
 30 Cu   -0.00350    0.00269    0.04663
 31 Cu    0.00093   -0.00046    0.03753
 32 Cu   -0.00568   -0.00569   -0.03946
 33 Cu   -0.00519   -0.01704   -0.05186
 34 Cu    0.00832    0.00957    0.00959
 35 Cu    0.00383   -0.00570   -0.01180
 36 Cu   -0.00371    0.00806   -0.02445
 37 Cu   -0.23756    0.20071    0.56753
 38 Cu    0.00198    0.00374    0.04104
 39 Cu    0.00614    0.00243    0.04826
 40 Cu   -0.01021   -0.00804   -0.03488
 41 Cu    0.00585   -0.01394   -0.02360
 42 Cu    0.00456   -0.00947   -0.01425
 43 Cu   -0.00289   -0.00631    0.00586
 44 Cu    0.00614   -0.00008   -0.00755
 45 Cu   -0.00910   -0.00606   -0.02481
 46 Cu    0.00399    0.00305   -0.01074
 47 Cu    0.01832   -0.02631   -0.05043
 48 H    -0.50098    0.39279   -0.35949
 49 H     0.69864   -0.38719   -0.03347
 50 H     0.73250    0.04641   -0.17346
 51 H     0.00065    0.01249   -0.00136
 52 H     0.00059   -0.00320    0.05688
 53 H    -0.08451   -0.04469   -0.05663
 54 H    -0.01212   -0.00608    0.04658
 55 H     0.13485    0.22947    0.06434
 56 H     0.15151   -0.23891    0.06794
 57 H    -0.00994    0.00534    0.00433
 58 H     0.00510   -0.00011    0.03468
 59 H    -0.04213   -0.01269    0.02144
 60 H    -0.00623    0.00311   -0.00350
 61 H    -0.00974    0.00055    0.04561
 62 H     0.00737    0.02391    0.00916
 63 H    -0.01474    0.01412    0.03407
 64 H     0.00544   -0.01375    0.01352
 65 H    -0.00591    0.01616    0.00932
 66 O    -1.41092    0.06625   -0.02803
 67 O    -0.03521    0.02574   -0.04745
 68 O     0.08640   -0.03034   -0.01397
 69 O     0.36331    0.02871   -0.35298
 70 O     0.02974    0.05593   -0.01904
 71 O    -0.03118   -0.09145   -0.03379
 72 O    -0.07873   -0.02111    0.00219
 73 O     0.02191   -0.00150   -0.04255

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.151373    1.465474   14.199754    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440979    3.682801   14.190810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731754    1.466438   14.203352    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013144    3.684626   14.198414    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286785    4.407098   16.339273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005091    2.186647   16.333694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712191    4.417008   16.285438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433245    2.183209   16.306588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728268    5.917832   14.200068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013785    8.137355   14.199805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294063    5.904408   14.206718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577656    8.141455   14.192017    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577523    6.637781   16.289772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287406    8.851912   16.321683    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005943    6.638179   16.322088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295516    1.456716   14.203057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578021    3.687265   14.193314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151577    4.416664   16.276904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570151    2.192396   16.335712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157488    5.915380   14.190760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441132    8.136053   14.190212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718000    8.864961   16.286926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432290    6.639074   16.311076    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146612    8.861875   16.281795    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363917    1.732663   19.698293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049119    2.715335   18.140811    ( 0.0000,  0.0000,  0.0000)
  50 H      6.358073    2.405602   20.045620    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023043    4.586605   19.654249    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179304    4.511480   18.556008    ( 0.0000,  0.0000,  0.0000)
  53 H      0.787737    3.943980   19.685404    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378775    4.843162   18.529587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723133    1.481691   20.116902    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658877    3.123318   20.135734    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354374    6.130079   19.663243    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357236    7.030350   18.549515    ( 0.0000,  0.0000,  0.0000)
  59 H      6.146447    6.811587   20.083798    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031542    8.994437   19.646835    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192698    8.933139   18.551637    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810222    8.407438   19.692159    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362213    9.313129   18.537525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.687147    5.904268   20.068634    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638541    7.606183   20.077990    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479347    2.574426   19.571071    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041104    4.534367   19.558487    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357586    0.339835   19.547636    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175678    2.315385   20.489011    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484563    6.977225   19.556813    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049826    8.927524   19.555143    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340999    4.804264   19.540473    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138484    6.761481   20.453654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:09  -3.36   +inf  -269.273953    4             
iter:   2  21:50:14  -3.67  -2.77  -269.245727    3             
iter:   3  21:51:18  -4.23  -2.88  -269.210472    3             
iter:   4  21:52:23  -4.50  -3.19  -269.201629    3             
iter:   5  21:53:28  -4.72  -3.47  -269.200630    3             
iter:   6  21:54:33  -4.89  -3.44  -269.199365    2             
iter:   7  21:55:38  -5.31  -3.73  -269.199290    2             
iter:   8  21:56:43  -6.10  -3.87  -269.198925    2             
iter:   9  21:57:48  -5.46  -3.94  -269.198572    2             
iter:  10  21:58:52  -6.88  -4.28  -269.198560    2             
iter:  11  21:59:57  -6.91  -4.41  -269.198510    2             
iter:  12  22:01:02  -6.52  -4.37  -269.198531    2             
iter:  13  22:02:07  -6.96  -4.55  -269.198511    2             
iter:  14  22:03:12  -7.90  -4.84  -269.198508    2             

Converged after 14 iterations.

Dipole moment: (46.340601, -8.893975, 0.511766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -623.729373
Potential:     +467.444109
External:        +0.000000
XC:            -123.620179
Entropy (-ST):   -0.524562
Local:          +10.969217
--------------------------
Free energy:   -269.460789
Extrapolated:  -269.198508

Fermi level: -1.90867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.18850    0.23565
  0   296     -2.15672    0.23069
  0   297     -2.00441    0.18065
  0   298     -1.64099    0.01609

  1   295     -2.23115    0.24044
  1   296     -2.20405    0.23761
  1   297     -2.11753    0.22245
  1   298     -2.00099    0.17892



Forces in eV/Ang:
  0 Cu    0.00192   -0.00590    0.03391
  1 Cu    0.00165   -0.00136    0.04988
  2 Cu    0.00404   -0.00045    0.04402
  3 Cu   -0.00096    0.00050    0.04103
  4 Cu   -0.00084   -0.01566   -0.02943
  5 Cu   -0.00396   -0.00079    0.01629
  6 Cu   -0.01376   -0.02392   -0.02551
  7 Cu   -0.00568   -0.01628   -0.01775
  8 Cu   -0.02529    0.01731    0.03674
  9 Cu   -0.01763   -0.00126    0.00279
 10 Cu    0.01384    0.00264    0.00426
 11 Cu    0.01864   -0.00367    0.03022
 12 Cu    0.04650   -0.11466    0.13621
 13 Cu    0.07301    0.01914    0.06928
 14 Cu    0.00667    0.00058   -0.03218
 15 Cu    0.03950   -0.00040   -0.03875
 16 Cu   -0.00240    0.00118    0.04940
 17 Cu    0.00516   -0.00048    0.03681
 18 Cu    0.00258    0.00773    0.03055
 19 Cu   -0.01018    0.00089    0.04344
 20 Cu   -0.01408   -0.03007   -0.00412
 21 Cu   -0.00462   -0.01105   -0.01462
 22 Cu   -0.01470   -0.00437   -0.03758
 23 Cu   -0.00087    0.00719   -0.00603
 24 Cu   -0.00086    0.00604    0.00086
 25 Cu    0.00515   -0.01622    0.01248
 26 Cu   -0.00054    0.01195    0.00077
 27 Cu    0.00236    0.01358   -0.02953
 28 Cu    0.00005    0.00297   -0.02152
 29 Cu    0.00328   -0.00461   -0.01379
 30 Cu   -0.00375    0.00262    0.04946
 31 Cu    0.00103   -0.00069    0.04025
 32 Cu   -0.00565   -0.00574   -0.03997
 33 Cu   -0.00507   -0.01735   -0.05287
 34 Cu    0.01333    0.01227    0.01826
 35 Cu    0.00277   -0.00952   -0.00323
 36 Cu   -0.00260    0.00457   -0.02195
 37 Cu   -0.20249    0.17431    0.52499
 38 Cu    0.00213    0.00354    0.04360
 39 Cu    0.00661    0.00253    0.05084
 40 Cu   -0.01016   -0.00797   -0.03507
 41 Cu    0.00596   -0.01353   -0.02420
 42 Cu    0.00450   -0.00920   -0.01451
 43 Cu   -0.00205   -0.00544    0.00462
 44 Cu    0.00521    0.00083   -0.00844
 45 Cu   -0.00800   -0.00288   -0.02680
 46 Cu    0.00245    0.00186   -0.01230
 47 Cu    0.01153   -0.01188   -0.04405
 48 H    -0.73645    0.65608   -0.34760
 49 H     0.60695   -0.34830   -0.07447
 50 H     0.75027    0.05685   -0.25840
 51 H     0.03957    0.01476   -0.01737
 52 H     0.01165   -0.00539   -0.06727
 53 H    -0.03418    0.11483   -0.06834
 54 H    -0.00643    0.00358   -0.07316
 55 H     0.11803    0.16599    0.03991
 56 H     0.10838   -0.13074    0.02090
 57 H    -0.04051    0.05606   -0.00644
 58 H    -0.00558    0.00738   -0.04827
 59 H    -0.02504   -0.00587    0.00738
 60 H     0.02641   -0.00512   -0.01392
 61 H     0.00187   -0.00165   -0.04932
 62 H    -0.01507   -0.00511    0.00866
 63 H    -0.00814    0.00937   -0.05649
 64 H     0.00292   -0.02258    0.00252
 65 H    -0.00853    0.02587   -0.00414
 66 O    -0.72919   -0.29723   -0.02391
 67 O    -0.08191    0.05234    0.09613
 68 O     0.04182    0.07311    0.06900
 69 O     0.18384   -0.06019   -0.14953
 70 O     0.07705   -0.00189    0.07518
 71 O    -0.06526   -0.09471    0.07813
 72 O    -0.16806   -0.18802    0.13792
 73 O    -0.00455   -0.00856   -0.01181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.150563    1.466147   14.200771    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440378    3.682853   14.190794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732305    1.466687   14.203437    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013717    3.684658   14.199110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288343    4.403240   16.343838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007677    2.187628   16.336013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712213    4.417390   16.284106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434772    2.183428   16.304954    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728281    5.918245   14.199774    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013735    8.137735   14.199700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294215    5.903952   14.207038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577652    8.142015   14.191932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577630    6.638526   16.288569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287353    8.851925   16.320545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005967    6.638347   16.321416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295843    1.457177   14.203327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578148    3.687162   14.192919    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151617    4.417221   16.275736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563032    2.198686   16.353564    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157410    5.915345   14.190782    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441323    8.136200   14.189791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717719    8.865031   16.285827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432403    6.639499   16.310461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147117    8.861390   16.280001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347547    1.746057   19.688865    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061394    2.706270   18.128344    ( 0.0000,  0.0000,  0.0000)
  50 H      6.385611    2.407887   20.039421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022990    4.587590   19.654326    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179335    4.512404   18.557474    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785065    3.941979   19.683710    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378253    4.841718   18.530575    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727438    1.488991   20.120343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663707    3.116555   20.139183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354057    6.129234   19.663497    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357410    7.029108   18.550448    ( 0.0000,  0.0000,  0.0000)
  59 H      6.144823    6.810923   20.085139    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031456    8.993895   19.646644    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192762    8.933375   18.552878    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810566    8.406576   19.692655    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361193    9.312657   18.538480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686783    5.903933   20.069345    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638390    7.607201   20.078409    ( 0.0000,  0.0000,  0.0000)
  66 O      7.442127    2.574542   19.571117    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039619    4.536676   19.558031    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360132    0.337950   19.547696    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185885    2.316105   20.481334    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486096    6.977540   19.556821    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048790    8.924424   19.554777    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337915    4.801327   19.541167    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138743    6.761584   20.452943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:26  -3.11   +inf  -269.446967    4             
iter:   2  22:08:31  -3.33  -2.62  -269.385508    4             
iter:   3  22:09:36  -3.84  -2.71  -269.314431    3             
iter:   4  22:10:40  -4.19  -3.01  -269.289747    3             
iter:   5  22:11:45  -4.48  -3.34  -269.287013    3             
iter:   6  22:12:50  -4.81  -3.35  -269.285218    2             
iter:   7  22:13:55  -5.02  -3.55  -269.285557    2             
iter:   8  22:15:00  -5.89  -3.61  -269.284614    2             
iter:   9  22:16:05  -5.19  -3.73  -269.283814    3             
iter:  10  22:17:10  -6.70  -4.14  -269.283735    2             
iter:  11  22:18:15  -6.57  -4.34  -269.283706    2             
iter:  12  22:19:21  -6.34  -4.18  -269.283779    3             
iter:  13  22:20:26  -7.02  -4.42  -269.283729    2             
iter:  14  22:21:31  -7.07  -4.51  -269.283763    2             
iter:  15  22:22:36  -7.91  -4.76  -269.283753    2             

Converged after 15 iterations.

Dipole moment: (46.118427, -8.634439, 0.492993) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -621.971614
Potential:     +466.145108
External:        +0.000000
XC:            -124.166486
Entropy (-ST):   -0.524414
Local:          +10.971446
--------------------------
Free energy:   -269.545960
Extrapolated:  -269.283753

Fermi level: -1.92341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.20313    0.23563
  0   296     -2.17043    0.23051
  0   297     -2.01847    0.18031
  0   298     -1.65652    0.01621

  1   295     -2.24602    0.24045
  1   296     -2.21947    0.23769
  1   297     -2.13090    0.22211
  1   298     -2.01540    0.17876



Forces in eV/Ang:
  0 Cu    0.00255   -0.00696    0.03504
  1 Cu    0.00165   -0.00135    0.05201
  2 Cu    0.00406   -0.00100    0.04569
  3 Cu   -0.00096    0.00082    0.04294
  4 Cu    0.00029   -0.01446   -0.02631
  5 Cu   -0.00427    0.00012    0.01795
  6 Cu   -0.01488   -0.02328   -0.02359
  7 Cu   -0.00527   -0.01636   -0.01667
  8 Cu   -0.03305    0.02271    0.04906
  9 Cu   -0.01311   -0.00078   -0.00021
 10 Cu    0.01333    0.00556    0.00655
 11 Cu    0.01856   -0.00258    0.03290
 12 Cu    0.03511   -0.07175    0.11074
 13 Cu    0.04390    0.00862    0.05429
 14 Cu    0.00975    0.00015   -0.03066
 15 Cu    0.02074    0.00203   -0.02801
 16 Cu   -0.00294    0.00212    0.05158
 17 Cu    0.00483   -0.00055    0.03872
 18 Cu    0.00275    0.00873    0.03206
 19 Cu   -0.01069    0.00100    0.04547
 20 Cu   -0.01432   -0.03109   -0.00258
 21 Cu   -0.00415   -0.01128   -0.01207
 22 Cu   -0.01534   -0.00351   -0.03762
 23 Cu    0.00060    0.00401   -0.00602
 24 Cu    0.00212    0.00314    0.00003
 25 Cu    0.00396   -0.01892    0.01720
 26 Cu   -0.00205    0.00987   -0.00187
 27 Cu   -0.00207    0.00523   -0.02620
 28 Cu    0.00415    0.00724   -0.01864
 29 Cu    0.00803   -0.01231   -0.01440
 30 Cu   -0.00436    0.00177    0.05135
 31 Cu    0.00096   -0.00071    0.04210
 32 Cu   -0.00559   -0.00559   -0.03842
 33 Cu   -0.00502   -0.01756   -0.05224
 34 Cu    0.02061    0.01713    0.03069
 35 Cu   -0.00053   -0.01506    0.00855
 36 Cu   -0.00052   -0.00008   -0.01122
 37 Cu   -0.14674    0.13442    0.46524
 38 Cu    0.00248    0.00409    0.04548
 39 Cu    0.00745    0.00242    0.05239
 40 Cu   -0.01047   -0.00868   -0.03520
 41 Cu    0.00660   -0.01394   -0.02498
 42 Cu    0.00484   -0.00872   -0.01457
 43 Cu   -0.00232   -0.00540    0.00247
 44 Cu    0.00358    0.00256   -0.00913
 45 Cu   -0.00357   -0.00005   -0.02732
 46 Cu    0.00344   -0.00184   -0.01175
 47 Cu    0.00064    0.00810   -0.03538
 48 H    -0.79958    0.63544   -0.27037
 49 H     0.48505   -0.30405   -0.14738
 50 H     0.57419    0.00503   -0.25705
 51 H     0.03836    0.01426   -0.01952
 52 H     0.00879   -0.00471   -0.09887
 53 H    -0.03204    0.18983   -0.05684
 54 H    -0.00815    0.00241   -0.08518
 55 H     0.06603    0.04970    0.00328
 56 H     0.05525   -0.03006   -0.01069
 57 H    -0.05127    0.07286   -0.00478
 58 H    -0.00647    0.01154   -0.06476
 59 H    -0.01359   -0.00087    0.00197
 60 H     0.01364   -0.01203   -0.01367
 61 H     0.00312   -0.00536   -0.06518
 62 H    -0.00751    0.00729    0.00840
 63 H    -0.00049    0.00596   -0.07238
 64 H    -0.00357   -0.02994   -0.00513
 65 H    -0.01662    0.03672   -0.01553
 66 O     0.10578   -0.31684   -0.16569
 67 O    -0.07140    0.07989    0.13128
 68 O    -0.03375    0.14246    0.07950
 69 O    -0.05438   -0.08970    0.09390
 70 O     0.08692   -0.02002    0.08839
 71 O    -0.04351   -0.10382    0.09930
 72 O    -0.19345   -0.26476    0.14019
 73 O    -0.02259   -0.01276    0.01590

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.149410    1.467039   14.202319    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439667    3.682885   14.190785    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732970    1.466975   14.203600    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014477    3.684647   14.200175    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290201    4.398829   16.349382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010575    2.188611   16.338802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712368    4.417720   16.282526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436413    2.183642   16.303136    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728300    5.918661   14.199436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013718    8.138110   14.199614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294403    5.903293   14.207551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577622    8.142641   14.191838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577698    6.639254   16.287160    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287360    8.852032   16.319300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006095    6.638327   16.320637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296404    1.457808   14.203975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578253    3.686869   14.192681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151636    4.417702   16.274564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.554727    2.206080   16.375661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157309    5.915236   14.190840    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441540    8.136359   14.189301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717419    8.865085   16.284497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432549    6.639842   16.309768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147579    8.861054   16.277943    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322332    1.766424   19.676741    ( 0.0000,  0.0000,  0.0000)
  49 H      7.079248    2.693976   18.115969    ( 0.0000,  0.0000,  0.0000)
  50 H      6.417557    2.409965   20.030524    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023459    4.588636   19.654128    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179480    4.513127   18.557469    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782271    3.942760   19.681433    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377685    4.840511   18.530332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732160    1.496159   20.123399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668750    3.110101   20.142061    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353092    6.129490   19.663654    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357479    7.028201   18.550417    ( 0.0000,  0.0000,  0.0000)
  59 H      6.143207    6.810329   20.086334    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031562    8.993277   19.646292    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192847    8.933506   18.553117    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810767    8.405964   19.693198    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360299    9.312349   18.538364    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686432    5.903234   20.069899    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638033    7.608577   20.078571    ( 0.0000,  0.0000,  0.0000)
  66 O      7.409969    2.570516   19.568736    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037359    4.539732   19.559336    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361955    0.338210   19.548791    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194377    2.315565   20.475552    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488598    6.977608   19.557984    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047289    8.920293   19.555749    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332614    4.795279   19.543632    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138691    6.761501   20.452497    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:48  -2.96   +inf  -269.586387    4             
iter:   2  22:27:53  -3.20  -2.55  -269.487900    4             
iter:   3  22:28:58  -3.63  -2.63  -269.398598    3             
iter:   4  22:30:03  -3.93  -2.88  -269.349869    4             
iter:   5  22:31:08  -4.26  -3.22  -269.344525    3             
iter:   6  22:32:13  -4.77  -3.28  -269.341341    2             
iter:   7  22:33:18  -4.73  -3.51  -269.342747    3             
iter:   8  22:34:23  -5.70  -3.47  -269.341005    2             
iter:   9  22:35:28  -4.95  -3.59  -269.339732    3             
iter:  10  22:36:34  -5.83  -4.03  -269.339609    2             
iter:  11  22:37:39  -6.32  -4.19  -269.339574    2             
iter:  12  22:38:44  -6.81  -4.35  -269.339521    2             
iter:  13  22:39:49  -6.19  -4.42  -269.339593    3             
iter:  14  22:40:54  -6.94  -4.50  -269.339640    2             
iter:  15  22:41:59  -7.31  -4.44  -269.339581    2             
iter:  16  22:43:04  -7.19  -4.78  -269.339567    2             
iter:  17  22:44:09  -7.35  -4.89  -269.339539    2             
iter:  18  22:45:14  -8.24  -4.79  -269.339539    2             

Converged after 18 iterations.

Dipole moment: (45.707204, -8.230899, 0.465629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.092873
Potential:     +463.968709
External:        +0.000000
XC:            -124.917934
Entropy (-ST):   -0.524498
Local:          +10.964808
--------------------------
Free energy:   -269.601788
Extrapolated:  -269.339539

Fermi level: -1.94621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22573    0.23560
  0   296     -2.19200    0.23028
  0   297     -2.04037    0.17985
  0   298     -1.68003    0.01632

  1   295     -2.26894    0.24046
  1   296     -2.24292    0.23777
  1   297     -2.15165    0.22160
  1   298     -2.03750    0.17840



Forces in eV/Ang:
  0 Cu    0.00274   -0.00698    0.03302
  1 Cu    0.00155   -0.00161    0.05086
  2 Cu    0.00420   -0.00039    0.04475
  3 Cu   -0.00135    0.00097    0.04211
  4 Cu    0.00086   -0.01427   -0.02519
  5 Cu   -0.00547    0.00163    0.01879
  6 Cu   -0.01577   -0.02386   -0.02363
  7 Cu   -0.00511   -0.01598   -0.01699
  8 Cu   -0.03950    0.02622    0.05914
  9 Cu   -0.00929   -0.00207   -0.00574
 10 Cu    0.01074    0.00757    0.00704
 11 Cu    0.01819   -0.00225    0.03212
 12 Cu    0.02074   -0.02112    0.07783
 13 Cu    0.00951   -0.00472    0.03062
 14 Cu    0.01236    0.00150   -0.02940
 15 Cu   -0.00092    0.00259   -0.02236
 16 Cu   -0.00320    0.00191    0.05012
 17 Cu    0.00503   -0.00039    0.03764
 18 Cu    0.00229    0.00866    0.03009
 19 Cu   -0.01146    0.00139    0.04432
 20 Cu   -0.01393   -0.03153   -0.00233
 21 Cu   -0.00390   -0.01189   -0.01114
 22 Cu   -0.01533   -0.00248   -0.03980
 23 Cu    0.00146    0.00266   -0.00858
 24 Cu    0.00524    0.00073   -0.00242
 25 Cu    0.00285   -0.02036    0.01967
 26 Cu   -0.00222    0.00962   -0.00563
 27 Cu   -0.00598   -0.00051   -0.02453
 28 Cu    0.00906    0.01003   -0.02153
 29 Cu    0.01240   -0.01832   -0.01829
 30 Cu   -0.00466    0.00196    0.05030
 31 Cu    0.00137   -0.00107    0.04037
 32 Cu   -0.00433   -0.00497   -0.03755
 33 Cu   -0.00459   -0.01943   -0.05344
 34 Cu    0.02902    0.02020    0.04205
 35 Cu   -0.00285   -0.02172    0.01930
 36 Cu    0.00245   -0.00484   -0.00054
 37 Cu   -0.07673    0.08371    0.38048
 38 Cu    0.00318    0.00359    0.04410
 39 Cu    0.00802    0.00242    0.05117
 40 Cu   -0.01049   -0.00834   -0.03669
 41 Cu    0.00634   -0.01323   -0.02755
 42 Cu    0.00475   -0.00823   -0.01683
 43 Cu   -0.00199   -0.00384   -0.00238
 44 Cu    0.00032    0.00584   -0.01106
 45 Cu    0.00032    0.00202   -0.03094
 46 Cu    0.00425   -0.00422   -0.01446
 47 Cu   -0.01042    0.02827   -0.03140
 48 H    -0.54355    0.22906   -0.13822
 49 H     0.35508   -0.25791   -0.24512
 50 H     0.09333   -0.10850   -0.09539
 51 H    -0.00685    0.01118   -0.00721
 52 H    -0.00878   -0.00007   -0.01835
 53 H    -0.10714    0.10608   -0.02257
 54 H    -0.01978   -0.01186    0.01534
 55 H    -0.02073   -0.10116   -0.04064
 56 H     0.00199    0.04184   -0.02247
 57 H    -0.03301    0.04350    0.00853
 58 H     0.00478    0.01193   -0.00670
 59 H    -0.01553    0.00096    0.00774
 60 H    -0.03400   -0.01725   -0.00402
 61 H    -0.00625   -0.01201    0.00295
 62 H     0.03201    0.05976    0.00612
 63 H     0.00673    0.00461   -0.00690
 64 H    -0.01158   -0.03040   -0.00777
 65 H    -0.02608    0.03957   -0.02156
 66 O     0.83200    0.13819   -0.45539
 67 O     0.00353    0.09862    0.03122
 68 O    -0.10618    0.12910    0.00751
 69 O    -0.26307   -0.04183    0.32326
 70 O     0.04987    0.01606    0.00798
 71 O     0.01814   -0.11204    0.01889
 72 O    -0.09992   -0.15566   -0.00881
 73 O    -0.02558   -0.00922    0.02689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.149312    1.467104   14.202466    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439644    3.682880   14.190770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732996    1.466993   14.203617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014522    3.684642   14.200256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290253    4.398777   16.349575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010598    2.188598   16.338878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712399    4.417723   16.282454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436410    2.183648   16.303081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728303    5.918667   14.199415    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013731    8.138112   14.199608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294410    5.903243   14.207600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577617    8.142664   14.191824    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577683    6.639253   16.287100    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287382    8.852058   16.319248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006126    6.638281   16.320592    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296477    1.457858   14.204081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578246    3.686814   14.192730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151642    4.417689   16.274564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.554538    2.206287   16.376606    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157304    5.915226   14.190834    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441541    8.136374   14.189274    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717420    8.865089   16.284421    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432560    6.639831   16.309733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147553    8.861124   16.277866    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320973    1.766997   19.676388    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080162    2.693321   18.115412    ( 0.0000,  0.0000,  0.0000)
  50 H      6.417765    2.409691   20.030289    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023442    4.588663   19.654110    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179458    4.513124   18.557422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782006    3.943030   19.681375    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377636    4.840484   18.530369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732108    1.495903   20.123293    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668754    3.110208   20.142000    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353009    6.129602   19.663675    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357490    7.028234   18.550399    ( 0.0000,  0.0000,  0.0000)
  59 H      6.143170    6.810333   20.086351    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031477    8.993235   19.646282    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192831    8.933475   18.553123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810847    8.406117   19.693213    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360317    9.312363   18.538345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686404    5.903158   20.069878    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637968    7.608675   20.078516    ( 0.0000,  0.0000,  0.0000)
  66 O      7.412046    2.570862   19.567575    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037369    4.539974   19.559414    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361688    0.338538   19.548810    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193722    2.315459   20.476353    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488721    6.977651   19.558004    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047334    8.920014   19.555797    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332366    4.794894   19.543611    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138627    6.761478   20.452564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:57  -5.37   +inf  -269.345895    3             
iter:   2  22:48:02  -5.38  -3.65  -269.345371    2             
iter:   3  22:49:07  -6.08  -3.78  -269.344683    2             
iter:   4  22:50:12  -6.46  -4.22  -269.344550    3             
iter:   5  22:51:17  -6.82  -4.61  -269.344498    2             
iter:   6  22:52:22  -7.15  -4.45  -269.344500    2             
iter:   7  22:53:27  -7.32  -4.89  -269.344536    2             
iter:   8  22:54:32  -8.13  -5.02  -269.344537    2             

Converged after 8 iterations.

Dipole moment: (45.751216, -8.201337, 0.464240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.347577
Potential:     +464.194587
External:        +0.000000
XC:            -124.894345
Entropy (-ST):   -0.524434
Local:          +10.965016
--------------------------
Free energy:   -269.606754
Extrapolated:  -269.344537

Fermi level: -1.94687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22641    0.23561
  0   296     -2.19260    0.23027
  0   297     -2.04095    0.17982
  0   298     -1.68082    0.01634

  1   295     -2.26962    0.24046
  1   296     -2.24362    0.23777
  1   297     -2.15235    0.22161
  1   298     -2.03825    0.17844



Forces in eV/Ang:
  0 Cu    0.00286   -0.00736    0.03432
  1 Cu    0.00156   -0.00176    0.05231
  2 Cu    0.00416   -0.00075    0.04616
  3 Cu   -0.00132    0.00085    0.04352
  4 Cu    0.00110   -0.01426   -0.02382
  5 Cu   -0.00539    0.00155    0.01997
  6 Cu   -0.01591   -0.02382   -0.02185
  7 Cu   -0.00503   -0.01612   -0.01560
  8 Cu   -0.03903    0.02617    0.05866
  9 Cu   -0.00918   -0.00215   -0.00510
 10 Cu    0.01073    0.00774    0.00731
 11 Cu    0.01825   -0.00241    0.03212
 12 Cu    0.01968   -0.02066    0.07945
 13 Cu    0.00906   -0.00465    0.03458
 14 Cu    0.01273    0.00071   -0.02420
 15 Cu   -0.00022    0.00272   -0.01955
 16 Cu   -0.00328    0.00225    0.05169
 17 Cu    0.00498   -0.00021    0.03897
 18 Cu    0.00237    0.00903    0.03148
 19 Cu   -0.01149    0.00161    0.04569
 20 Cu   -0.01402   -0.03170   -0.00137
 21 Cu   -0.00375   -0.01173   -0.00979
 22 Cu   -0.01554   -0.00226   -0.03843
 23 Cu    0.00153    0.00234   -0.00837
 24 Cu    0.00537    0.00088   -0.00237
 25 Cu    0.00296   -0.02056    0.01947
 26 Cu   -0.00223    0.00957   -0.00540
 27 Cu   -0.00587   -0.00034   -0.02020
 28 Cu    0.00876    0.01062   -0.01760
 29 Cu    0.01239   -0.01826   -0.01368
 30 Cu   -0.00474    0.00161    0.05179
 31 Cu    0.00131   -0.00125    0.04193
 32 Cu   -0.00447   -0.00509   -0.03598
 33 Cu   -0.00470   -0.01948   -0.05178
 34 Cu    0.02864    0.02036    0.04225
 35 Cu   -0.00306   -0.02159    0.01999
 36 Cu    0.00259   -0.00473    0.00013
 37 Cu   -0.07546    0.08097    0.37177
 38 Cu    0.00319    0.00392    0.04558
 39 Cu    0.00811    0.00260    0.05238
 40 Cu   -0.01053   -0.00846   -0.03574
 41 Cu    0.00648   -0.01320   -0.02643
 42 Cu    0.00483   -0.00801   -0.01570
 43 Cu   -0.00218   -0.00414   -0.00199
 44 Cu    0.00016    0.00604   -0.01063
 45 Cu    0.00071    0.00271   -0.02513
 46 Cu    0.00402   -0.00423   -0.01071
 47 Cu   -0.01041    0.02815   -0.02725
 48 H    -0.49506    0.17786   -0.13552
 49 H     0.35503   -0.25664   -0.24399
 50 H     0.12020   -0.09570   -0.11060
 51 H    -0.00714    0.01131   -0.00645
 52 H    -0.00888    0.00047   -0.01443
 53 H    -0.11501    0.08973   -0.02156
 54 H    -0.02036   -0.01271    0.01603
 55 H    -0.02002   -0.09646   -0.03876
 56 H     0.00272    0.03918   -0.02185
 57 H    -0.03021    0.04006    0.00910
 58 H     0.00533    0.01194   -0.00444
 59 H    -0.01761    0.00086    0.00881
 60 H    -0.03141   -0.01778   -0.00378
 61 H    -0.00617   -0.01265    0.00388
 62 H     0.03296    0.05916    0.00619
 63 H     0.00668    0.00482   -0.00457
 64 H    -0.01140   -0.02908   -0.00729
 65 H    -0.02528    0.03710   -0.02065
 66 O     0.71934    0.16496   -0.42393
 67 O     0.00368    0.09746    0.02438
 68 O    -0.09649    0.11689    0.00469
 69 O    -0.24630   -0.04210    0.30927
 70 O     0.04721    0.01922    0.00343
 71 O     0.01357   -0.10986    0.01533
 72 O    -0.08625   -0.13284   -0.01138
 73 O    -0.02222   -0.00771    0.02447

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.149117    1.467234   14.202760    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439598    3.682868   14.190744    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733048    1.467030   14.203653    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014614    3.684629   14.200418    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290353    4.398675   16.349966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010642    2.188572   16.339039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712465    4.417726   16.282325    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436406    2.183659   16.302981    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728311    5.918678   14.199373    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013758    8.138114   14.199597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294425    5.903140   14.207698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577606    8.142711   14.191797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577653    6.639248   16.286992    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287427    8.852111   16.319155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006189    6.638188   16.320515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296621    1.457959   14.204294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578231    3.686705   14.192830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151652    4.417661   16.274569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.554163    2.206693   16.378480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157294    5.915205   14.190824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441541    8.136403   14.189221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717423    8.865100   16.284285    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432581    6.639807   16.309673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147500    8.861266   16.277724    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318368    1.768007   19.675670    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082049    2.691988   18.114382    ( 0.0000,  0.0000,  0.0000)
  50 H      6.418220    2.409172   20.029777    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023409    4.588715   19.654073    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179414    4.513117   18.557334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781452    3.943540   19.681262    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377536    4.840434   18.530445    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732003    1.495393   20.123076    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668762    3.110420   20.141872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352849    6.129823   19.663717    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357515    7.028305   18.550367    ( 0.0000,  0.0000,  0.0000)
  59 H      6.143091    6.810340   20.086385    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031314    8.993151   19.646262    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192798    8.933411   18.553135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811009    8.406430   19.693242    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360357    9.312394   18.538311    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686350    5.903008   20.069837    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637838    7.608863   20.078407    ( 0.0000,  0.0000,  0.0000)
  66 O      7.415916    2.571635   19.565285    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037390    4.540452   19.559553    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361170    0.339176   19.548841    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192453    2.315246   20.477920    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488962    6.977749   19.558032    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047414    8.919461   19.555883    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331903    4.794186   19.543560    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138509    6.761434   20.452691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:10  -5.07   +inf  -269.353400    3             
iter:   2  22:59:15  -6.21  -3.88  -269.353278    3             
iter:   3  23:00:20  -6.38  -4.11  -269.353244    2             
iter:   4  23:01:25  -6.42  -4.02  -269.353181    2             
iter:   5  23:02:30  -6.44  -4.28  -269.353052    3             
iter:   6  23:03:35  -6.62  -4.53  -269.353071    2             
iter:   7  23:04:40  -7.24  -4.61  -269.353066    2             
iter:   8  23:05:45  -8.17  -4.89  -269.353059    2             

Converged after 8 iterations.

Dipole moment: (45.833289, -8.142519, 0.464265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.255322
Potential:     +464.105643
External:        +0.000000
XC:            -124.906819
Entropy (-ST):   -0.524460
Local:          +10.965668
--------------------------
Free energy:   -269.615289
Extrapolated:  -269.353059

Fermi level: -1.94695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22650    0.23561
  0   296     -2.19266    0.23027
  0   297     -2.04104    0.17982
  0   298     -1.68087    0.01633

  1   295     -2.26970    0.24046
  1   296     -2.24374    0.23778
  1   297     -2.15234    0.22158
  1   298     -2.03829    0.17842



Forces in eV/Ang:
  0 Cu    0.00291   -0.00731    0.03383
  1 Cu    0.00158   -0.00131    0.05186
  2 Cu    0.00413   -0.00068    0.04575
  3 Cu   -0.00132    0.00132    0.04324
  4 Cu    0.00123   -0.01377   -0.02414
  5 Cu   -0.00565    0.00218    0.01999
  6 Cu   -0.01591   -0.02343   -0.02188
  7 Cu   -0.00487   -0.01565   -0.01578
  8 Cu   -0.03860    0.02671    0.05829
  9 Cu   -0.00950   -0.00206   -0.00504
 10 Cu    0.01005    0.00842    0.00652
 11 Cu    0.01817   -0.00235    0.03096
 12 Cu    0.01925   -0.01958    0.07655
 13 Cu    0.00839   -0.00419    0.03455
 14 Cu    0.01192   -0.00008   -0.02371
 15 Cu   -0.00118    0.00356   -0.02006
 16 Cu   -0.00335    0.00216    0.05138
 17 Cu    0.00497   -0.00064    0.03861
 18 Cu    0.00239    0.00896    0.03111
 19 Cu   -0.01152    0.00117    0.04535
 20 Cu   -0.01398   -0.03233   -0.00183
 21 Cu   -0.00367   -0.01217   -0.01014
 22 Cu   -0.01561   -0.00266   -0.03860
 23 Cu    0.00119    0.00168   -0.00908
 24 Cu    0.00570    0.00074   -0.00331
 25 Cu    0.00337   -0.02098    0.01839
 26 Cu   -0.00191    0.00935   -0.00568
 27 Cu   -0.00497   -0.00078   -0.02068
 28 Cu    0.00942    0.01129   -0.01753
 29 Cu    0.01245   -0.01845   -0.01392
 30 Cu   -0.00476    0.00165    0.05137
 31 Cu    0.00129   -0.00082    0.04152
 32 Cu   -0.00433   -0.00455   -0.03584
 33 Cu   -0.00480   -0.01928   -0.05173
 34 Cu    0.02887    0.02082    0.04205
 35 Cu   -0.00263   -0.02135    0.02104
 36 Cu    0.00279   -0.00500   -0.00242
 37 Cu   -0.07220    0.07779    0.35856
 38 Cu    0.00323    0.00385    0.04523
 39 Cu    0.00814    0.00215    0.05195
 40 Cu   -0.01059   -0.00892   -0.03635
 41 Cu    0.00651   -0.01361   -0.02721
 42 Cu    0.00483   -0.00831   -0.01637
 43 Cu   -0.00223   -0.00486   -0.00215
 44 Cu   -0.00055    0.00618   -0.01086
 45 Cu    0.00018    0.00322   -0.02475
 46 Cu    0.00311   -0.00458   -0.01136
 47 Cu   -0.01070    0.02836   -0.02763
 48 H    -0.40140    0.08330   -0.12964
 49 H     0.35572   -0.25419   -0.24519
 50 H     0.16347   -0.07068   -0.13531
 51 H    -0.00793    0.01091   -0.00495
 52 H    -0.00916    0.00147   -0.00795
 53 H    -0.12825    0.05864   -0.01993
 54 H    -0.02154   -0.01460    0.01567
 55 H    -0.01894   -0.08765   -0.03478
 56 H     0.00375    0.03405   -0.02025
 57 H    -0.02488    0.03321    0.00994
 58 H     0.00634    0.01183   -0.00125
 59 H    -0.02104    0.00065    0.01093
 60 H    -0.02661   -0.01813   -0.00304
 61 H    -0.00570   -0.01371    0.00495
 62 H     0.03343    0.05756    0.00659
 63 H     0.00595    0.00620   -0.00148
 64 H    -0.01086   -0.02620   -0.00612
 65 H    -0.02346    0.03203   -0.01860
 66 O     0.52115    0.23357   -0.36772
 67 O     0.00456    0.09312    0.01579
 68 O    -0.08552    0.10479    0.00320
 69 O    -0.19711   -0.04267    0.28097
 70 O     0.04042    0.02470    0.00008
 71 O     0.00537   -0.10352    0.01337
 72 O    -0.06085   -0.09186   -0.01248
 73 O    -0.01931   -0.00487    0.02018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.148819    1.467434   14.203210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439527    3.682850   14.190706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733125    1.467088   14.203707    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014755    3.684608   14.200667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290503    4.398525   16.350557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010705    2.188531   16.339291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712565    4.417724   16.282139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436395    2.183678   16.302832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728321    5.918691   14.199308    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013801    8.138117   14.199579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294449    5.902980   14.207844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577589    8.142781   14.191757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577609    6.639239   16.286834    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287499    8.852197   16.319023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006286    6.638041   16.320406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296845    1.458116   14.204625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578208    3.686535   14.192992    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151666    4.417614   16.274576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.553606    2.207299   16.381302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157278    5.915168   14.190809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441540    8.136448   14.189141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717427    8.865118   16.284088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432609    6.639765   16.309586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147417    8.861485   16.277514    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314714    1.769188   19.674550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085071    2.689896   18.112999    ( 0.0000,  0.0000,  0.0000)
  50 H      6.419015    2.408463   20.028891    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023358    4.588789   19.654020    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179346    4.513101   18.557219    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780549    3.944223   19.681091    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377379    4.840359   18.530557    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731844    1.494626   20.122740    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668775    3.110736   20.141662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352621    6.130150   19.663785    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357557    7.028425   18.550327    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142960    6.810353   20.086439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031082    8.993025   19.646233    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192745    8.933305   18.553153    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811262    8.406921   19.693285    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360422    9.312454   18.538266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686274    5.902786   20.069773    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637644    7.609130   20.078245    ( 0.0000,  0.0000,  0.0000)
  66 O      7.421072    2.573092   19.561892    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037429    4.541160   19.559730    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360410    0.340127   19.548881    ( 0.0000,  0.0000,  0.0000)
  69 O      5.190686    2.314912   20.480206    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489304    6.977933   19.558057    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047504    8.918636   19.556007    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331293    4.793273   19.543477    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138342    6.761376   20.452868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:12:00  -4.80   +inf  -269.364031    3             
iter:   2  23:13:05  -5.83  -3.81  -269.363723    3             
iter:   3  23:14:10  -6.16  -3.84  -269.363682    2             
iter:   4  23:15:15  -6.05  -3.94  -269.363394    3             
iter:   5  23:16:20  -6.28  -4.19  -269.363227    3             
iter:   6  23:17:25  -6.35  -4.39  -269.363255    2             
iter:   7  23:18:30  -6.96  -4.49  -269.363273    2             
iter:   8  23:19:35  -7.71  -4.68  -269.363259    2             

Converged after 8 iterations.

Dipole moment: (45.941417, -8.055299, 0.463273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.367176
Potential:     +464.195199
External:        +0.000000
XC:            -124.894408
Entropy (-ST):   -0.524432
Local:          +10.965341
--------------------------
Free energy:   -269.625475
Extrapolated:  -269.363259

Fermi level: -1.94739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22691    0.23560
  0   296     -2.19303    0.23026
  0   297     -2.04142    0.17979
  0   298     -1.68141    0.01635

  1   295     -2.27014    0.24046
  1   296     -2.24427    0.23779
  1   297     -2.15278    0.22159
  1   298     -2.03875    0.17844



Forces in eV/Ang:
  0 Cu    0.00290   -0.00740    0.03453
  1 Cu    0.00148   -0.00162    0.05262
  2 Cu    0.00417   -0.00076    0.04648
  3 Cu   -0.00134    0.00108    0.04395
  4 Cu    0.00152   -0.01397   -0.02298
  5 Cu   -0.00575    0.00226    0.02112
  6 Cu   -0.01613   -0.02371   -0.02047
  7 Cu   -0.00475   -0.01575   -0.01435
  8 Cu   -0.03747    0.02590    0.05691
  9 Cu   -0.00854   -0.00185   -0.00511
 10 Cu    0.01007    0.00794    0.00596
 11 Cu    0.01768   -0.00262    0.03013
 12 Cu    0.01718   -0.01668    0.07384
 13 Cu    0.00704   -0.00457    0.03525
 14 Cu    0.01235   -0.00031   -0.02083
 15 Cu   -0.00110    0.00363   -0.01797
 16 Cu   -0.00337    0.00229    0.05222
 17 Cu    0.00502   -0.00030    0.03935
 18 Cu    0.00228    0.00905    0.03179
 19 Cu   -0.01159    0.00155    0.04606
 20 Cu   -0.01407   -0.03230   -0.00114
 21 Cu   -0.00359   -0.01205   -0.00896
 22 Cu   -0.01575   -0.00248   -0.03754
 23 Cu    0.00120    0.00201   -0.00899
 24 Cu    0.00566    0.00089   -0.00335
 25 Cu    0.00313   -0.02022    0.01744
 26 Cu   -0.00200    0.00874   -0.00592
 27 Cu   -0.00454   -0.00059   -0.01881
 28 Cu    0.00887    0.01171   -0.01554
 29 Cu    0.01191   -0.01750   -0.01251
 30 Cu   -0.00479    0.00153    0.05220
 31 Cu    0.00140   -0.00116    0.04231
 32 Cu   -0.00430   -0.00465   -0.03450
 33 Cu   -0.00483   -0.01973   -0.05066
 34 Cu    0.02763    0.02031    0.04222
 35 Cu   -0.00305   -0.02094    0.02229
 36 Cu    0.00309   -0.00438   -0.00231
 37 Cu   -0.06824    0.07164    0.34240
 38 Cu    0.00334    0.00391    0.04592
 39 Cu    0.00815    0.00242    0.05250
 40 Cu   -0.01053   -0.00877   -0.03592
 41 Cu    0.00655   -0.01322   -0.02654
 42 Cu    0.00491   -0.00798   -0.01589
 43 Cu   -0.00200   -0.00437   -0.00230
 44 Cu   -0.00051    0.00640   -0.01053
 45 Cu    0.00063    0.00296   -0.02249
 46 Cu    0.00321   -0.00382   -0.01052
 47 Cu   -0.01070    0.02768   -0.02540
 48 H    -0.27968   -0.03641   -0.12262
 49 H     0.35626   -0.25025   -0.24431
 50 H     0.21674   -0.03488   -0.16663
 51 H    -0.00859    0.01031   -0.00278
 52 H    -0.00949    0.00300    0.00052
 53 H    -0.14318    0.01992   -0.01838
 54 H    -0.02310   -0.01711    0.01469
 55 H    -0.01654   -0.07276   -0.02766
 56 H     0.00658    0.02395   -0.01650
 57 H    -0.01762    0.02420    0.01091
 58 H     0.00772    0.01167    0.00292
 59 H    -0.02556    0.00046    0.01379
 60 H    -0.01951   -0.01848   -0.00186
 61 H    -0.00503   -0.01533    0.00651
 62 H     0.03287    0.05421    0.00741
 63 H     0.00477    0.00845    0.00222
 64 H    -0.01014   -0.02206   -0.00449
 65 H    -0.02096    0.02495   -0.01579
 66 O     0.26722    0.31204   -0.29858
 67 O     0.00517    0.08710    0.00364
 68 O    -0.07230    0.09274   -0.00004
 69 O    -0.13872   -0.04477    0.24144
 70 O     0.03103    0.03197   -0.00575
 71 O    -0.00592   -0.09465    0.00879
 72 O    -0.02909   -0.04022   -0.01379
 73 O    -0.01579   -0.00105    0.01404

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.148408    1.467711   14.203837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439430    3.682823   14.190654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733230    1.467168   14.203778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014953    3.684576   14.201015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290703    4.398332   16.351369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010783    2.188467   16.339650    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712711    4.417712   16.281902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436375    2.183704   16.302640    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728335    5.918706   14.199216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013863    8.138118   14.199553    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294482    5.902757   14.208044    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577566    8.142875   14.191700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577550    6.639223   16.286628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287599    8.852326   16.318856    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006422    6.637835   16.320266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297157    1.458336   14.205096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578174    3.686296   14.193231    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151685    4.417542   16.274591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.552854    2.208109   16.385164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157255    5.915113   14.190789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441536    8.136512   14.189031    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717433    8.865141   16.283832    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432647    6.639704   16.309474    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147298    8.861793   16.277238    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310293    1.770104   19.672947    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089523    2.686887   18.111380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.420352    2.407666   20.027436    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023284    4.588883   19.653955    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179247    4.513073   18.557100    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779182    3.944978   19.680853    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377148    4.840256   18.530706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731633    1.493605   20.122275    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668804    3.111142   20.141356    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352340    6.130576   19.663884    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357624    7.028612   18.550289    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142753    6.810376   20.086520    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030797    8.992850   19.646198    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192671    8.933142   18.553181    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811619    8.407622   19.693347    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360517    9.312563   18.538217    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686177    5.902497   20.069685    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637384    7.609459   20.078027    ( 0.0000,  0.0000,  0.0000)
  66 O      7.426732    2.575660   19.557404    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037493    4.542102   19.559906    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359404    0.341422   19.548920    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188569    2.314425   20.483165    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489726    6.978253   19.558057    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047564    8.917530   19.556158    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330636    4.792330   19.543351    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138132    6.761314   20.453078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:51  -4.61   +inf  -269.374788    2             
iter:   2  23:26:56  -5.66  -3.65  -269.374497    3             
iter:   3  23:28:01  -6.23  -3.82  -269.374163    2             
iter:   4  23:29:06  -5.92  -3.91  -269.374015    2             
iter:   5  23:30:11  -6.15  -4.12  -269.373804    3             
iter:   6  23:31:16  -6.25  -4.35  -269.373802    2             
iter:   7  23:32:21  -6.79  -4.39  -269.373801    2             
iter:   8  23:33:26  -7.65  -4.68  -269.373786    2             

Converged after 8 iterations.

Dipole moment: (46.060769, -7.937387, 0.463830) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.318159
Potential:     +464.131131
External:        +0.000000
XC:            -124.887980
Entropy (-ST):   -0.524473
Local:          +10.963459
--------------------------
Free energy:   -269.636023
Extrapolated:  -269.373786

Fermi level: -1.94730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22683    0.23561
  0   296     -2.19289    0.23025
  0   297     -2.04135    0.17980
  0   298     -1.68123    0.01633

  1   295     -2.27001    0.24046
  1   296     -2.24431    0.23780
  1   297     -2.15248    0.22153
  1   298     -2.03857    0.17839



Forces in eV/Ang:
  0 Cu    0.00313   -0.00758    0.03339
  1 Cu    0.00161   -0.00137    0.05127
  2 Cu    0.00410   -0.00090    0.04548
  3 Cu   -0.00120    0.00134    0.04302
  4 Cu    0.00190   -0.01345   -0.02366
  5 Cu   -0.00611    0.00265    0.02100
  6 Cu   -0.01622   -0.02346   -0.02058
  7 Cu   -0.00440   -0.01568   -0.01476
  8 Cu   -0.03637    0.02597    0.05545
  9 Cu   -0.00898   -0.00161   -0.00529
 10 Cu    0.00867    0.00838    0.00411
 11 Cu    0.01741   -0.00229    0.02770
 12 Cu    0.01674   -0.01333    0.06604
 13 Cu    0.00538   -0.00424    0.03234
 14 Cu    0.01058   -0.00129   -0.02140
 15 Cu   -0.00414    0.00502   -0.01803
 16 Cu   -0.00360    0.00234    0.05109
 17 Cu    0.00484   -0.00049    0.03833
 18 Cu    0.00247    0.00918    0.03074
 19 Cu   -0.01162    0.00131    0.04529
 20 Cu   -0.01416   -0.03302   -0.00199
 21 Cu   -0.00354   -0.01202   -0.00949
 22 Cu   -0.01598   -0.00244   -0.03780
 23 Cu    0.00085    0.00154   -0.01065
 24 Cu    0.00648    0.00047   -0.00543
 25 Cu    0.00374   -0.01995    0.01523
 26 Cu   -0.00169    0.00817   -0.00678
 27 Cu   -0.00320   -0.00110   -0.02057
 28 Cu    0.01035    0.01231   -0.01640
 29 Cu    0.01231   -0.01731   -0.01467
 30 Cu   -0.00494    0.00136    0.05112
 31 Cu    0.00114   -0.00097    0.04092
 32 Cu   -0.00420   -0.00438   -0.03423
 33 Cu   -0.00506   -0.01979   -0.05066
 34 Cu    0.02785    0.02008    0.04135
 35 Cu   -0.00230   -0.02019    0.02424
 36 Cu    0.00305   -0.00511   -0.00566
 37 Cu   -0.05967    0.06421    0.31555
 38 Cu    0.00338    0.00405    0.04485
 39 Cu    0.00836    0.00218    0.05159
 40 Cu   -0.01061   -0.00920   -0.03716
 41 Cu    0.00674   -0.01358   -0.02813
 42 Cu    0.00510   -0.00772   -0.01726
 43 Cu   -0.00222   -0.00496   -0.00286
 44 Cu   -0.00176    0.00675   -0.01140
 45 Cu   -0.00025    0.00327   -0.02349
 46 Cu    0.00152   -0.00410   -0.01309
 47 Cu   -0.01166    0.02826   -0.02620
 48 H    -0.15736   -0.14755   -0.11745
 49 H     0.35481   -0.24361   -0.24114
 50 H     0.26775    0.01066   -0.19906
 51 H    -0.00863    0.00953   -0.00024
 52 H    -0.00964    0.00483    0.00846
 53 H    -0.15399   -0.01570   -0.01779
 54 H    -0.02446   -0.01956    0.01069
 55 H    -0.01158   -0.04982   -0.01607
 56 H     0.01343    0.00590   -0.00891
 57 H    -0.00916    0.01443    0.01170
 58 H     0.00920    0.01157    0.00600
 59 H    -0.03081    0.00045    0.01720
 60 H    -0.01062   -0.01851   -0.00009
 61 H    -0.00430   -0.01726    0.00809
 62 H     0.03020    0.04819    0.00889
 63 H     0.00343    0.01162    0.00396
 64 H    -0.00912   -0.01669   -0.00232
 65 H    -0.01778    0.01602   -0.01209
 66 O     0.00168    0.36933   -0.20680
 67 O     0.00470    0.07876   -0.00643
 68 O    -0.05882    0.08531   -0.00014
 69 O    -0.08095   -0.04806    0.19207
 70 O     0.02047    0.03957   -0.00822
 71 O    -0.02011   -0.08266    0.00588
 72 O     0.00252    0.01160   -0.00939
 73 O    -0.01249    0.00341    0.00693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147890    1.468065   14.204631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439306    3.682790   14.190589    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733354    1.467271   14.203858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015205    3.684534   14.201451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290949    4.398113   16.352361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010868    2.188383   16.340097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712895    4.417686   16.281615    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436331    2.183743   16.302407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728351    5.918721   14.199091    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013948    8.138115   14.199510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294528    5.902473   14.208286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577539    8.142989   14.191623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577483    6.639196   16.286368    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287735    8.852500   16.318655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006598    6.637569   16.320088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297557    1.458617   14.205702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578132    3.685991   14.193557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151705    4.417441   16.274605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551952    2.209085   16.389923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157226    5.915038   14.190761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441523    8.136595   14.188889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717439    8.865171   16.283516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432687    6.639620   16.309327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147138    8.862191   16.276895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305628    1.770290   19.670856    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095451    2.682965   18.109691    ( 0.0000,  0.0000,  0.0000)
  50 H      6.422395    2.406978   20.025269    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023191    4.588992   19.653886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179120    4.513038   18.557007    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777317    3.945667   19.680550    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376840    4.840121   18.530869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731395    1.492422   20.121723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668882    3.111565   20.140977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352042    6.131067   19.664016    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357722    7.028870   18.550263    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142454    6.810408   20.086638    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030499    8.992631   19.646165    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192578    8.932914   18.553223    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812065    8.408515   19.693433    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360640    9.312739   18.538170    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686065    5.902162   20.069582    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637070    7.609808   20.077768    ( 0.0000,  0.0000,  0.0000)
  66 O      7.431724    2.579560   19.552184    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037583    4.543227   19.560040    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358203    0.343043   19.548959    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186361    2.313772   20.486562    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490181    6.978748   19.558022    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047534    8.916202   19.556326    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330070    4.791588   19.543203    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137894    6.761267   20.453290    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:43  -4.56   +inf  -269.385887    3             
iter:   2  23:40:48  -5.36  -3.60  -269.385305    2             
iter:   3  23:41:53  -5.95  -3.65  -269.384738    1             
iter:   4  23:42:58  -5.69  -3.90  -269.384401    2             
iter:   5  23:44:03  -6.30  -4.17  -269.384228    3             
iter:   6  23:45:08  -6.38  -4.33  -269.384218    3             
iter:   7  23:46:13  -6.69  -4.42  -269.384262    2             
iter:   8  23:47:18  -7.48  -4.63  -269.384241    2             

Converged after 8 iterations.

Dipole moment: (46.169450, -7.794472, 0.462456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.600646
Potential:     +464.350938
External:        +0.000000
XC:            -124.833058
Entropy (-ST):   -0.524439
Local:          +10.960745
--------------------------
Free energy:   -269.646460
Extrapolated:  -269.384241

Fermi level: -1.94766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22712    0.23560
  0   296     -2.19322    0.23024
  0   297     -2.04163    0.17976
  0   298     -1.68175    0.01636

  1   295     -2.27035    0.24046
  1   296     -2.24488    0.23783
  1   297     -2.15298    0.22157
  1   298     -2.03894    0.17839



Forces in eV/Ang:
  0 Cu    0.00264   -0.00736    0.03442
  1 Cu    0.00139   -0.00159    0.05292
  2 Cu    0.00414   -0.00070    0.04668
  3 Cu   -0.00174    0.00124    0.04437
  4 Cu    0.00204   -0.01373   -0.02113
  5 Cu   -0.00665    0.00360    0.02294
  6 Cu   -0.01619   -0.02369   -0.01811
  7 Cu   -0.00414   -0.01491   -0.01174
  8 Cu   -0.03360    0.02436    0.05127
  9 Cu   -0.00592   -0.00091   -0.00598
 10 Cu    0.00974    0.00767    0.00415
 11 Cu    0.01616   -0.00320    0.02751
 12 Cu    0.01159   -0.00775    0.05989
 13 Cu    0.00309   -0.00469    0.03104
 14 Cu    0.01329   -0.00053   -0.01862
 15 Cu   -0.00167    0.00486   -0.01463
 16 Cu   -0.00305    0.00230    0.05279
 17 Cu    0.00526   -0.00027    0.03947
 18 Cu    0.00178    0.00898    0.03182
 19 Cu   -0.01150    0.00165    0.04590
 20 Cu   -0.01365   -0.03305   -0.00083
 21 Cu   -0.00317   -0.01283   -0.00717
 22 Cu   -0.01578   -0.00305   -0.03613
 23 Cu    0.00089    0.00197   -0.00853
 24 Cu    0.00554    0.00108   -0.00310
 25 Cu    0.00288   -0.01890    0.01472
 26 Cu   -0.00192    0.00652   -0.00679
 27 Cu   -0.00302   -0.00098   -0.01813
 28 Cu    0.00727    0.01246   -0.01335
 29 Cu    0.01036   -0.01531   -0.01321
 30 Cu   -0.00449    0.00136    0.05244
 31 Cu    0.00188   -0.00114    0.04277
 32 Cu   -0.00383   -0.00388   -0.03241
 33 Cu   -0.00515   -0.02024   -0.04929
 34 Cu    0.02380    0.01967    0.04192
 35 Cu   -0.00406   -0.01887    0.02498
 36 Cu    0.00326   -0.00304   -0.00401
 37 Cu   -0.05450    0.05390    0.29022
 38 Cu    0.00351    0.00378    0.04624
 39 Cu    0.00783    0.00231    0.05233
 40 Cu   -0.01070   -0.00910   -0.03632
 41 Cu    0.00634   -0.01285   -0.02663
 42 Cu    0.00456   -0.00817   -0.01627
 43 Cu   -0.00134   -0.00387   -0.00289
 44 Cu   -0.00080    0.00667   -0.00965
 45 Cu    0.00162    0.00168   -0.02183
 46 Cu    0.00329   -0.00237   -0.01278
 47 Cu   -0.01063    0.02541   -0.02249
 48 H    -0.06985   -0.20436   -0.11852
 49 H     0.34933   -0.23357   -0.23058
 50 H     0.30347    0.06144   -0.22603
 51 H    -0.00725    0.00885    0.00230
 52 H    -0.00928    0.00704    0.01443
 53 H    -0.15396   -0.03578   -0.01891
 54 H    -0.02511   -0.02092    0.00539
 55 H    -0.00469   -0.02053   -0.00060
 56 H     0.02434   -0.02037    0.00292
 57 H    -0.00116    0.00645    0.01186
 58 H     0.01037    0.01155    0.00797
 59 H    -0.03571    0.00086    0.02034
 60 H    -0.00100   -0.01812    0.00198
 61 H    -0.00369   -0.01953    0.00976
 62 H     0.02497    0.04002    0.01092
 63 H     0.00218    0.01518    0.00392
 64 H    -0.00809   -0.01078   -0.00025
 65 H    -0.01462    0.00665   -0.00842
 66 O    -0.20606    0.36041   -0.12379
 67 O     0.00317    0.06932   -0.01666
 68 O    -0.04902    0.08662   -0.00161
 69 O    -0.03957   -0.05139    0.13810
 70 O     0.01065    0.04505   -0.01173
 71 O    -0.03366   -0.06946   -0.00100
 72 O     0.02383    0.04815   -0.00311
 73 O    -0.01061    0.00739   -0.00107

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147871    1.468079   14.204660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439302    3.682789   14.190585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733359    1.467275   14.203861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015215    3.684531   14.201468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290955    4.398110   16.352394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010869    2.188379   16.340114    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712904    4.417684   16.281606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436329    2.183745   16.302400    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728352    5.918722   14.199086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013952    8.138115   14.199509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294530    5.902462   14.208294    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577537    8.142992   14.191620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577481    6.639194   16.286359    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287739    8.852509   16.318650    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006604    6.637559   16.320082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297572    1.458628   14.205729    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578130    3.685979   14.193573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151705    4.417437   16.274606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551923    2.209114   16.390090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157225    5.915035   14.190760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441522    8.136599   14.188884    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717441    8.865172   16.283505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432689    6.639617   16.309321    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147131    8.862206   16.276884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305585    1.770164   19.670760    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095722    2.682798   18.109668    ( 0.0000,  0.0000,  0.0000)
  50 H      6.422538    2.407015   20.025128    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023188    4.588995   19.653887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179114    4.513038   18.557013    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777227    3.945656   19.680536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376826    4.840115   18.530870    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731393    1.492403   20.121714    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668897    3.111557   20.140970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352040    6.131077   19.664022    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357728    7.028882   18.550265    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142434    6.810410   20.086647    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030499    8.992622   19.646166    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192575    8.932901   18.553226    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812080    8.408547   19.693439    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360644    9.312752   18.538169    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686063    5.902156   20.069579    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637061    7.609810   20.077761    ( 0.0000,  0.0000,  0.0000)
  66 O      7.431577    2.579779   19.552069    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037587    4.543260   19.560030    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358167    0.343109   19.548958    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186345    2.313739   20.486632    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490185    6.978780   19.558014    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047513    8.916163   19.556326    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330087    4.791626   19.543202    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137888    6.761271   20.453288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:34  -5.21   +inf  -269.386321    2             
iter:   2  23:54:39  -5.27  -3.65  -269.385928    2             
iter:   3  23:55:44  -6.01  -3.73  -269.384758    2             
iter:   4  23:56:48  -5.97  -4.49  -269.384710    2             
iter:   5  23:57:53  -7.28  -4.86  -269.384705    2             
iter:   6  23:58:58  -7.96  -4.97  -269.384700    2             

Converged after 6 iterations.

Dipole moment: (46.170597, -7.790013, 0.463755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.660742
Potential:     +464.401421
External:        +0.000000
XC:            -124.826334
Entropy (-ST):   -0.524472
Local:          +10.963191
--------------------------
Free energy:   -269.646936
Extrapolated:  -269.384700

Fermi level: -1.94711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22667    0.23561
  0   296     -2.19263    0.23024
  0   297     -2.04105    0.17975
  0   298     -1.68111    0.01634

  1   295     -2.26979    0.24046
  1   296     -2.24434    0.23783
  1   297     -2.15229    0.22153
  1   298     -2.03830    0.17835



Forces in eV/Ang:
  0 Cu    0.00293   -0.00710    0.03280
  1 Cu    0.00168   -0.00143    0.05115
  2 Cu    0.00390   -0.00051    0.04520
  3 Cu   -0.00154    0.00129    0.04280
  4 Cu    0.00191   -0.01369   -0.02233
  5 Cu   -0.00707    0.00390    0.02225
  6 Cu   -0.01568   -0.02388   -0.01986
  7 Cu   -0.00369   -0.01475   -0.01318
  8 Cu   -0.03341    0.02406    0.05143
  9 Cu   -0.00562   -0.00100   -0.00628
 10 Cu    0.00911    0.00772    0.00556
 11 Cu    0.01520   -0.00297    0.02768
 12 Cu    0.01152   -0.00600    0.06139
 13 Cu    0.00066   -0.00588    0.02705
 14 Cu    0.01300    0.00023   -0.02058
 15 Cu   -0.00127    0.00417   -0.01412
 16 Cu   -0.00315    0.00206    0.05084
 17 Cu    0.00488   -0.00041    0.03771
 18 Cu    0.00221    0.00871    0.03021
 19 Cu   -0.01121    0.00138    0.04437
 20 Cu   -0.01346   -0.03276   -0.00181
 21 Cu   -0.00301   -0.01307   -0.00876
 22 Cu   -0.01573   -0.00353   -0.03731
 23 Cu    0.00076    0.00180   -0.00787
 24 Cu    0.00590    0.00126   -0.00211
 25 Cu    0.00308   -0.01845    0.01548
 26 Cu   -0.00173    0.00634   -0.00657
 27 Cu   -0.00367    0.00003   -0.01757
 28 Cu    0.00668    0.01055   -0.01299
 29 Cu    0.01044   -0.01465   -0.01272
 30 Cu   -0.00455    0.00160    0.05083
 31 Cu    0.00138   -0.00090    0.04113
 32 Cu   -0.00385   -0.00344   -0.03348
 33 Cu   -0.00553   -0.02030   -0.05038
 34 Cu    0.02404    0.01882    0.04147
 35 Cu   -0.00332   -0.01851    0.02320
 36 Cu    0.00379   -0.00289    0.00028
 37 Cu   -0.05344    0.05482    0.30126
 38 Cu    0.00318    0.00362    0.04465
 39 Cu    0.00791    0.00218    0.05100
 40 Cu   -0.01101   -0.00883   -0.03697
 41 Cu    0.00646   -0.01287   -0.02800
 42 Cu    0.00435   -0.00857   -0.01719
 43 Cu   -0.00132   -0.00367   -0.00267
 44 Cu   -0.00125    0.00720   -0.00883
 45 Cu    0.00182    0.00109   -0.02255
 46 Cu    0.00409   -0.00152   -0.01222
 47 Cu   -0.01041    0.02529   -0.02148
 48 H    -0.06595   -0.19429   -0.11925
 49 H     0.34897   -0.23313   -0.23326
 50 H     0.29443    0.06477   -0.22281
 51 H    -0.00635    0.00919    0.00143
 52 H    -0.00965    0.00816    0.01343
 53 H    -0.14798   -0.03334   -0.02091
 54 H    -0.02536   -0.02079    0.00398
 55 H    -0.00519   -0.01826    0.00032
 56 H     0.02389   -0.02252    0.00366
 57 H    -0.00091    0.00662    0.01027
 58 H     0.01065    0.01102    0.00729
 59 H    -0.03573    0.00089    0.01966
 60 H    -0.00057   -0.01837    0.00123
 61 H    -0.00394   -0.02025    0.00920
 62 H     0.02447    0.03902    0.00964
 63 H     0.00143    0.01516    0.00297
 64 H    -0.00822   -0.00978   -0.00105
 65 H    -0.01463    0.00598   -0.00915
 66 O    -0.19805    0.35599   -0.12472
 67 O     0.00035    0.07258   -0.01694
 68 O    -0.05346    0.09205   -0.00337
 69 O    -0.05451   -0.05420    0.14782
 70 O     0.01007    0.04553   -0.01230
 71 O    -0.03462   -0.07228   -0.00256
 72 O     0.01882    0.04280   -0.00476
 73 O    -0.01462    0.00776   -0.00232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147832    1.468106   14.204720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439296    3.682787   14.190579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733368    1.467283   14.203866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015234    3.684527   14.201503    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290967    4.398105   16.352462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010868    2.188370   16.340146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712923    4.417681   16.281588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436325    2.183749   16.302388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728353    5.918722   14.199077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013959    8.138115   14.199507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294533    5.902440   14.208311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577535    8.142998   14.191613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577477    6.639192   16.286341    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287748    8.852525   16.318640    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006617    6.637540   16.320070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297601    1.458651   14.205781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578125    3.685955   14.193605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151706    4.417429   16.274612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551867    2.209171   16.390430    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157224    5.915030   14.190757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441521    8.136607   14.188875    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717443    8.865172   16.283482    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432694    6.639612   16.309309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147118    8.862237   16.276863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305500    1.769920   19.670568    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096266    2.682462   18.109623    ( 0.0000,  0.0000,  0.0000)
  50 H      6.422815    2.407089   20.024847    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023183    4.589001   19.653886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179103    4.513038   18.557024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777050    3.945636   19.680507    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376796    4.840101   18.530871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731390    1.492366   20.121695    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668927    3.111539   20.140955    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352037    6.131098   19.664034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357740    7.028908   18.550270    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142396    6.810414   20.086663    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030500    8.992605   19.646167    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192568    8.932874   18.553233    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812109    8.408611   19.693449    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360653    9.312779   18.538167    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686057    5.902143   20.069574    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637043    7.609812   20.077748    ( 0.0000,  0.0000,  0.0000)
  66 O      7.431287    2.580215   19.551837    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037592    4.543329   19.560009    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358090    0.343246   19.548956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186302    2.313672   20.486778    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490194    6.978846   19.558000    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047471    8.916084   19.556325    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330118    4.791699   19.543199    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137874    6.761279   20.453283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:42  -6.22   +inf  -269.385693    3             
iter:   2  00:01:47  -7.40  -4.57  -269.385666    2             
iter:   3  00:02:51  -7.36  -4.75  -269.385645    2             
iter:   4  00:03:56  -7.09  -4.75  -269.385646    2             
iter:   5  00:05:01  -7.62  -5.17  -269.385667    2             

Converged after 5 iterations.

Dipole moment: (46.168038, -7.780276, 0.463127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.702013
Potential:     +464.434279
External:        +0.000000
XC:            -124.817946
Entropy (-ST):   -0.524447
Local:          +10.962236
--------------------------
Free energy:   -269.647891
Extrapolated:  -269.385667

Fermi level: -1.94719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22667    0.23560
  0   296     -2.19271    0.23023
  0   297     -2.04113    0.17974
  0   298     -1.68127    0.01635

  1   295     -2.26985    0.24046
  1   296     -2.24445    0.23783
  1   297     -2.15249    0.22156
  1   298     -2.03842    0.17836



Forces in eV/Ang:
  0 Cu    0.00296   -0.00714    0.03397
  1 Cu    0.00168   -0.00141    0.05240
  2 Cu    0.00388   -0.00051    0.04645
  3 Cu   -0.00157    0.00134    0.04405
  4 Cu    0.00200   -0.01372   -0.02134
  5 Cu   -0.00701    0.00394    0.02321
  6 Cu   -0.01574   -0.02385   -0.01869
  7 Cu   -0.00371   -0.01471   -0.01210
  8 Cu   -0.03310    0.02395    0.05113
  9 Cu   -0.00588   -0.00100   -0.00612
 10 Cu    0.00892    0.00760    0.00515
 11 Cu    0.01534   -0.00306    0.02715
 12 Cu    0.01144   -0.00572    0.06046
 13 Cu    0.00058   -0.00591    0.02823
 14 Cu    0.01250    0.00015   -0.01976
 15 Cu   -0.00148    0.00413   -0.01376
 16 Cu   -0.00316    0.00212    0.05216
 17 Cu    0.00484   -0.00042    0.03893
 18 Cu    0.00219    0.00877    0.03138
 19 Cu   -0.01119    0.00139    0.04555
 20 Cu   -0.01343   -0.03287   -0.00094
 21 Cu   -0.00294   -0.01312   -0.00774
 22 Cu   -0.01580   -0.00348   -0.03634
 23 Cu    0.00058    0.00196   -0.00792
 24 Cu    0.00583    0.00122   -0.00230
 25 Cu    0.00320   -0.01839    0.01514
 26 Cu   -0.00160    0.00636   -0.00647
 27 Cu   -0.00302    0.00018   -0.01741
 28 Cu    0.00695    0.01066   -0.01261
 29 Cu    0.01019   -0.01440   -0.01263
 30 Cu   -0.00456    0.00153    0.05210
 31 Cu    0.00142   -0.00089    0.04241
 32 Cu   -0.00388   -0.00346   -0.03234
 33 Cu   -0.00554   -0.02031   -0.04926
 34 Cu    0.02396    0.01880    0.04121
 35 Cu   -0.00323   -0.01842    0.02349
 36 Cu    0.00405   -0.00259   -0.00073
 37 Cu   -0.05234    0.05339    0.29562
 38 Cu    0.00321    0.00365    0.04587
 39 Cu    0.00793    0.00215    0.05211
 40 Cu   -0.01105   -0.00889   -0.03609
 41 Cu    0.00648   -0.01283   -0.02694
 42 Cu    0.00436   -0.00857   -0.01631
 43 Cu   -0.00130   -0.00370   -0.00241
 44 Cu   -0.00135    0.00719   -0.00859
 45 Cu    0.00127    0.00110   -0.02184
 46 Cu    0.00363   -0.00139   -0.01203
 47 Cu   -0.01012    0.02495   -0.02126
 48 H    -0.07893   -0.17586   -0.12158
 49 H     0.34740   -0.23184   -0.23092
 50 H     0.29021    0.06561   -0.22106
 51 H    -0.00613    0.00926    0.00164
 52 H    -0.00944    0.00808    0.01256
 53 H    -0.14515   -0.02779   -0.02117
 54 H    -0.02506   -0.02035    0.00378
 55 H    -0.00479   -0.01693    0.00138
 56 H     0.02512   -0.02492    0.00509
 57 H    -0.00128    0.00747    0.01039
 58 H     0.01053    0.01121    0.00675
 59 H    -0.03568    0.00104    0.01985
 60 H    -0.00084   -0.01815    0.00157
 61 H    -0.00401   -0.02022    0.00918
 62 H     0.02393    0.03891    0.01006
 63 H     0.00161    0.01531    0.00212
 64 H    -0.00825   -0.00986   -0.00086
 65 H    -0.01475    0.00616   -0.00898
 66 O    -0.18535    0.33316   -0.12178
 67 O     0.00078    0.07157   -0.01545
 68 O    -0.05461    0.09331   -0.00141
 69 O    -0.05664   -0.05289    0.14576
 70 O     0.01116    0.04471   -0.01127
 71 O    -0.03408   -0.07151   -0.00226
 72 O     0.01629    0.04024   -0.00277
 73 O    -0.01329    0.00742   -0.00143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147775    1.468147   14.204810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439286    3.682784   14.190569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733382    1.467294   14.203875    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015262    3.684520   14.201555    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290985    4.398099   16.352563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010867    2.188356   16.340192    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712950    4.417676   16.281559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436318    2.183754   16.302370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728354    5.918723   14.199064    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013970    8.138114   14.199505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294539    5.902407   14.208337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577532    8.143007   14.191602    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577470    6.639189   16.286316    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287761    8.852548   16.318625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006636    6.637511   16.320051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297644    1.458684   14.205860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578118    3.685920   14.193652    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151709    4.417417   16.274621    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551782    2.209258   16.390941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157221    5.915021   14.190753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441518    8.136619   14.188861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717446    8.865172   16.283448    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432700    6.639604   16.309290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147098    8.862283   16.276832    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305364    1.769569   19.670277    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097082    2.681958   18.109555    ( 0.0000,  0.0000,  0.0000)
  50 H      6.423227    2.407203   20.024428    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023176    4.589010   19.653886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179087    4.513040   18.557040    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776789    3.945610   19.680463    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376752    4.840081   18.530871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731385    1.492313   20.121669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668972    3.111510   20.140935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352032    6.131130   19.664050    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357759    7.028945   18.550275    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142337    6.810420   20.086687    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030501    8.992579   19.646169    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192558    8.932834   18.553242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812152    8.408707   19.693464    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360666    9.312819   18.538163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686049    5.902124   20.069566    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637015    7.609817   20.077727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.430865    2.580852   19.551490    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037599    4.543433   19.559980    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357973    0.343453   19.548954    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186230    2.313572   20.487000    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490207    6.978945   19.557978    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047408    8.915964   19.556324    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330160    4.791805   19.543195    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137852    6.761290   20.453277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:03  -5.64   +inf  -269.387629    2             
iter:   2  00:10:08  -5.59  -3.78  -269.387575    2             
iter:   3  00:11:12  -6.39  -3.88  -269.387012    2             
iter:   4  00:12:17  -6.72  -4.62  -269.387027    2             
iter:   5  00:13:22  -6.86  -4.89  -269.387058    2             
iter:   6  00:14:27  -7.91  -4.76  -269.387044    2             

Converged after 6 iterations.

Dipole moment: (46.164881, -7.765222, 0.463018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.784385
Potential:     +464.501638
External:        +0.000000
XC:            -124.804109
Entropy (-ST):   -0.524446
Local:          +10.962035
--------------------------
Free energy:   -269.649267
Extrapolated:  -269.387044

Fermi level: -1.94764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22719    0.23561
  0   296     -2.19315    0.23023
  0   297     -2.04155    0.17973
  0   298     -1.68166    0.01635

  1   295     -2.27031    0.24046
  1   296     -2.24493    0.23783
  1   297     -2.15278    0.22152
  1   298     -2.03886    0.17836



Forces in eV/Ang:
  0 Cu    0.00300   -0.00715    0.03287
  1 Cu    0.00164   -0.00144    0.05145
  2 Cu    0.00388   -0.00048    0.04545
  3 Cu   -0.00153    0.00133    0.04301
  4 Cu    0.00201   -0.01378   -0.02184
  5 Cu   -0.00719    0.00417    0.02276
  6 Cu   -0.01562   -0.02389   -0.01918
  7 Cu   -0.00355   -0.01454   -0.01259
  8 Cu   -0.03281    0.02379    0.05010
  9 Cu   -0.00589   -0.00107   -0.00661
 10 Cu    0.00876    0.00759    0.00482
 11 Cu    0.01527   -0.00334    0.02659
 12 Cu    0.01098   -0.00500    0.05984
 13 Cu   -0.00007   -0.00621    0.02819
 14 Cu    0.01242    0.00016   -0.01891
 15 Cu   -0.00120    0.00392   -0.01257
 16 Cu   -0.00319    0.00216    0.05125
 17 Cu    0.00475   -0.00040    0.03787
 18 Cu    0.00221    0.00875    0.03026
 19 Cu   -0.01115    0.00139    0.04440
 20 Cu   -0.01331   -0.03282   -0.00167
 21 Cu   -0.00278   -0.01328   -0.00844
 22 Cu   -0.01583   -0.00368   -0.03690
 23 Cu    0.00030    0.00201   -0.00817
 24 Cu    0.00577    0.00145   -0.00255
 25 Cu    0.00342   -0.01831    0.01449
 26 Cu   -0.00134    0.00637   -0.00682
 27 Cu   -0.00258    0.00048   -0.01639
 28 Cu    0.00673    0.01052   -0.01156
 29 Cu    0.00980   -0.01394   -0.01155
 30 Cu   -0.00459    0.00148    0.05113
 31 Cu    0.00143   -0.00090    0.04167
 32 Cu   -0.00386   -0.00329   -0.03277
 33 Cu   -0.00568   -0.02038   -0.04968
 34 Cu    0.02383    0.01880    0.04057
 35 Cu   -0.00316   -0.01841    0.02279
 36 Cu    0.00431   -0.00230    0.00017
 37 Cu   -0.05119    0.05200    0.29310
 38 Cu    0.00322    0.00363    0.04487
 39 Cu    0.00798    0.00214    0.05094
 40 Cu   -0.01118   -0.00880   -0.03668
 41 Cu    0.00649   -0.01269   -0.02772
 42 Cu    0.00422   -0.00874   -0.01696
 43 Cu   -0.00124   -0.00364   -0.00271
 44 Cu   -0.00156    0.00730   -0.00865
 45 Cu    0.00112    0.00095   -0.02070
 46 Cu    0.00356   -0.00096   -0.01109
 47 Cu   -0.00979    0.02450   -0.01995
 48 H    -0.09654   -0.14818   -0.12483
 49 H     0.34539   -0.23010   -0.22811
 50 H     0.28305    0.06689   -0.21805
 51 H    -0.00580    0.00934    0.00172
 52 H    -0.00931    0.00821    0.01134
 53 H    -0.13996   -0.01964   -0.02177
 54 H    -0.02464   -0.01981    0.00348
 55 H    -0.00447   -0.01483    0.00296
 56 H     0.02655   -0.02855    0.00719
 57 H    -0.00171    0.00877    0.01019
 58 H     0.01042    0.01138    0.00598
 59 H    -0.03551    0.00132    0.01984
 60 H    -0.00129   -0.01782    0.00181
 61 H    -0.00421   -0.02035    0.00908
 62 H     0.02318    0.03886    0.01031
 63 H     0.00173    0.01560    0.00104
 64 H    -0.00834   -0.00972   -0.00078
 65 H    -0.01489    0.00615   -0.00891
 66 O    -0.15382    0.29867   -0.12080
 67 O     0.00007    0.07145   -0.01404
 68 O    -0.05671    0.09632   -0.00069
 69 O    -0.06062   -0.05175    0.14406
 70 O     0.01243    0.04319   -0.01009
 71 O    -0.03339   -0.07143   -0.00291
 72 O     0.01087    0.03234   -0.00094
 73 O    -0.01350    0.00700   -0.00090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147699    1.468201   14.204930    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439273    3.682780   14.190556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733400    1.467310   14.203886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015300    3.684510   14.201624    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291009    4.398092   16.352697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010865    2.188337   16.340254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712986    4.417671   16.281522    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436310    2.183761   16.302347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728355    5.918725   14.199046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013985    8.138114   14.199501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294547    5.902364   14.208372    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577528    8.143020   14.191588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577462    6.639185   16.286282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287779    8.852579   16.318606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006662    6.637473   16.320027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297703    1.458729   14.205965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578108    3.685873   14.193714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151713    4.417402   16.274633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551671    2.209372   16.391626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157219    5.915009   14.190748    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441514    8.136635   14.188843    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717451    8.865172   16.283404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432709    6.639594   16.309267    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147072    8.862345   16.276791    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305162    1.769133   19.669883    ( 0.0000,  0.0000,  0.0000)
  49 H      7.098173    2.681284   18.109464    ( 0.0000,  0.0000,  0.0000)
  50 H      6.423770    2.407359   20.023869    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023167    4.589023   19.653886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179065    4.513041   18.557059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776446    3.945586   19.680403    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376693    4.840055   18.530871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731378    1.492245   20.121636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669034    3.111465   20.140911    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352025    6.131174   19.664072    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357783    7.028996   18.550282    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142260    6.810429   20.086720    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030502    8.992544   19.646173    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192543    8.932780   18.553254    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812208    8.408835   19.693485    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360683    9.312872   18.538157    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686037    5.902099   20.069556    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636978    7.609822   20.077699    ( 0.0000,  0.0000,  0.0000)
  66 O      7.430332    2.581666   19.551027    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037608    4.543572   19.559943    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357813    0.343736   19.548951    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186126    2.313438   20.487299    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490226    6.979076   19.557950    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047325    8.915803   19.556321    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330210    4.791937   19.543193    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137823    6.761305   20.453269    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:31  -5.58   +inf  -269.388895    3             
iter:   2  00:19:35  -6.95  -4.32  -269.388809    2             
iter:   3  00:20:40  -6.46  -4.49  -269.388761    2             
iter:   4  00:21:45  -6.13  -4.45  -269.388841    2             
iter:   5  00:22:50  -6.83  -4.61  -269.388771    2             
iter:   6  00:23:55  -7.36  -4.88  -269.388781    2             
iter:   7  00:25:00  -8.27  -5.05  -269.388772    2             

Converged after 7 iterations.

Dipole moment: (46.161273, -7.744634, 0.463027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.740718
Potential:     +464.453004
External:        +0.000000
XC:            -124.801617
Entropy (-ST):   -0.524460
Local:          +10.962789
--------------------------
Free energy:   -269.651002
Extrapolated:  -269.388772

Fermi level: -1.94749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22700    0.23560
  0   296     -2.19299    0.23023
  0   297     -2.04143    0.17974
  0   298     -1.68152    0.01635

  1   295     -2.27012    0.24045
  1   296     -2.24483    0.23784
  1   297     -2.15271    0.22154
  1   298     -2.03868    0.17835



Forces in eV/Ang:
  0 Cu    0.00304   -0.00701    0.03335
  1 Cu    0.00175   -0.00133    0.05149
  2 Cu    0.00394   -0.00042    0.04567
  3 Cu   -0.00140    0.00131    0.04324
  4 Cu    0.00235   -0.01376   -0.02168
  5 Cu   -0.00690    0.00408    0.02302
  6 Cu   -0.01602   -0.02402   -0.01865
  7 Cu   -0.00363   -0.01468   -0.01216
  8 Cu   -0.03272    0.02379    0.05052
  9 Cu   -0.00600   -0.00125   -0.00598
 10 Cu    0.00829    0.00753    0.00457
 11 Cu    0.01521   -0.00290    0.02616
 12 Cu    0.01132   -0.00410    0.05700
 13 Cu   -0.00083   -0.00626    0.02617
 14 Cu    0.01126   -0.00003   -0.02018
 15 Cu   -0.00261    0.00431   -0.01284
 16 Cu   -0.00334    0.00194    0.05118
 17 Cu    0.00474   -0.00043    0.03803
 18 Cu    0.00234    0.00867    0.03069
 19 Cu   -0.01127    0.00136    0.04513
 20 Cu   -0.01388   -0.03289   -0.00109
 21 Cu   -0.00306   -0.01305   -0.00782
 22 Cu   -0.01615   -0.00350   -0.03651
 23 Cu    0.00095    0.00188   -0.00849
 24 Cu    0.00628    0.00113   -0.00296
 25 Cu    0.00298   -0.01796    0.01445
 26 Cu   -0.00189    0.00668   -0.00646
 27 Cu   -0.00282    0.00056   -0.01748
 28 Cu    0.00749    0.01019   -0.01288
 29 Cu    0.01037   -0.01389   -0.01309
 30 Cu   -0.00470    0.00168    0.05129
 31 Cu    0.00118   -0.00089    0.04125
 32 Cu   -0.00404   -0.00327   -0.03213
 33 Cu   -0.00558   -0.02065   -0.04930
 34 Cu    0.02416    0.01830    0.04042
 35 Cu   -0.00300   -0.01845    0.02363
 36 Cu    0.00456   -0.00303   -0.00072
 37 Cu   -0.04822    0.05069    0.28739
 38 Cu    0.00325    0.00353    0.04485
 39 Cu    0.00811    0.00213    0.05152
 40 Cu   -0.01093   -0.00876   -0.03667
 41 Cu    0.00679   -0.01282   -0.02745
 42 Cu    0.00483   -0.00842   -0.01702
 43 Cu   -0.00142   -0.00392   -0.00244
 44 Cu   -0.00152    0.00774   -0.00883
 45 Cu    0.00082    0.00105   -0.02184
 46 Cu    0.00325   -0.00121   -0.01211
 47 Cu   -0.01033    0.02521   -0.02059
 48 H    -0.11768   -0.11361   -0.12842
 49 H     0.34263   -0.22769   -0.22539
 50 H     0.27291    0.06826   -0.21369
 51 H    -0.00539    0.00938    0.00170
 52 H    -0.00915    0.00836    0.00952
 53 H    -0.13305   -0.00940   -0.02248
 54 H    -0.02409   -0.01917    0.00260
 55 H    -0.00423   -0.01232    0.00473
 56 H     0.02811   -0.03290    0.00964
 57 H    -0.00220    0.01029    0.00983
 58 H     0.01024    0.01152    0.00466
 59 H    -0.03517    0.00166    0.01971
 60 H    -0.00197   -0.01732    0.00203
 61 H    -0.00446   -0.02044    0.00880
 62 H     0.02219    0.03875    0.01051
 63 H     0.00188    0.01597   -0.00065
 64 H    -0.00846   -0.00956   -0.00077
 65 H    -0.01505    0.00612   -0.00886
 66 O    -0.10837    0.25216   -0.11409
 67 O    -0.00058    0.07087   -0.01152
 68 O    -0.05852    0.09901    0.00041
 69 O    -0.06278   -0.04982    0.13972
 70 O     0.01376    0.04076   -0.00776
 71 O    -0.03192   -0.07075   -0.00290
 72 O     0.00340    0.02114    0.00184
 73 O    -0.01409    0.00636   -0.00044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147603    1.468270   14.205081    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439257    3.682775   14.190539    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733422    1.467330   14.203900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015347    3.684498   14.201710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291040    4.398085   16.352865    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010860    2.188312   16.340331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713030    4.417663   16.281475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436299    2.183769   16.302319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728357    5.918727   14.199023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014004    8.138114   14.199496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294556    5.902309   14.208415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577523    8.143036   14.191570    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577452    6.639181   16.286239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287801    8.852617   16.318581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006694    6.637425   16.319996    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297777    1.458786   14.206097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578097    3.685813   14.193792    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151718    4.417383   16.274650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551533    2.209514   16.392483    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157215    5.914995   14.190742    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441509    8.136656   14.188820    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717455    8.865172   16.283348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432719    6.639582   16.309237    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147038    8.862423   16.276740    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304872    1.768639   19.669379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099544    2.680438   18.109351    ( 0.0000,  0.0000,  0.0000)
  50 H      6.424439    2.407557   20.023170    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023156    4.589039   19.653885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179038    4.513044   18.557080    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776024    3.945572   19.680325    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376620    4.840023   18.530869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731371    1.492163   20.121597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669115    3.111402   20.140885    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352016    6.131232   19.664099    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357815    7.029060   18.550289    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142162    6.810440   20.086761    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030502    8.992501   19.646177    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192525    8.932711   18.553270    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812278    8.408997   19.693512    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360705    9.312941   18.538146    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686023    5.902068   20.069543    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636930    7.609830   20.077664    ( 0.0000,  0.0000,  0.0000)
  66 O      7.429728    2.582621   19.550451    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037617    4.543748   19.559899    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357606    0.344099   19.548951    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185987    2.313271   20.487671    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490253    6.979237   19.557918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047221    8.915601   19.556318    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330261    4.792086   19.543194    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137784    6.761324   20.453259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:58  -5.91   +inf  -269.390804    3             
iter:   2  00:29:03  -6.97  -4.28  -269.390828    2             
iter:   3  00:30:08  -7.39  -4.46  -269.390808    2             
iter:   4  00:31:13  -6.64  -4.50  -269.390864    2             
iter:   5  00:32:17  -7.51  -4.69  -269.390834    2             

Converged after 5 iterations.

Dipole moment: (46.156395, -7.719283, 0.462588) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.892619
Potential:     +464.580963
External:        +0.000000
XC:            -124.778089
Entropy (-ST):   -0.524437
Local:          +10.961130
--------------------------
Free energy:   -269.653053
Extrapolated:  -269.390834

Fermi level: -1.94760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22715    0.23561
  0   296     -2.19307    0.23022
  0   297     -2.04151    0.17973
  0   298     -1.68167    0.01635

  1   295     -2.27023    0.24045
  1   296     -2.24502    0.23785
  1   297     -2.15287    0.22155
  1   298     -2.03881    0.17836



Forces in eV/Ang:
  0 Cu    0.00315   -0.00675    0.03366
  1 Cu    0.00181   -0.00128    0.05175
  2 Cu    0.00390   -0.00017    0.04598
  3 Cu   -0.00133    0.00132    0.04360
  4 Cu    0.00255   -0.01389   -0.02125
  5 Cu   -0.00692    0.00438    0.02364
  6 Cu   -0.01602   -0.02429   -0.01797
  7 Cu   -0.00348   -0.01448   -0.01146
  8 Cu   -0.03152    0.02301    0.04975
  9 Cu   -0.00578   -0.00145   -0.00548
 10 Cu    0.00748    0.00722    0.00510
 11 Cu    0.01458   -0.00286    0.02566
 12 Cu    0.01092   -0.00204    0.05669
 13 Cu   -0.00289   -0.00710    0.02661
 14 Cu    0.01013    0.00015   -0.01797
 15 Cu   -0.00310    0.00402   -0.01033
 16 Cu   -0.00345    0.00173    0.05138
 17 Cu    0.00461   -0.00045    0.03820
 18 Cu    0.00244    0.00847    0.03094
 19 Cu   -0.01127    0.00131    0.04555
 20 Cu   -0.01402   -0.03278   -0.00061
 21 Cu   -0.00303   -0.01323   -0.00729
 22 Cu   -0.01635   -0.00382   -0.03592
 23 Cu    0.00084    0.00196   -0.00782
 24 Cu    0.00636    0.00122   -0.00243
 25 Cu    0.00292   -0.01727    0.01458
 26 Cu   -0.00177    0.00655   -0.00579
 27 Cu   -0.00226    0.00124   -0.01493
 28 Cu    0.00777    0.00944   -0.01088
 29 Cu    0.01007   -0.01309   -0.01101
 30 Cu   -0.00477    0.00191    0.05170
 31 Cu    0.00105   -0.00087    0.04152
 32 Cu   -0.00416   -0.00293   -0.03110
 33 Cu   -0.00575   -0.02099   -0.04844
 34 Cu    0.02373    0.01743    0.03967
 35 Cu   -0.00260   -0.01804    0.02343
 36 Cu    0.00550   -0.00275    0.00128
 37 Cu   -0.04428    0.04742    0.28055
 38 Cu    0.00325    0.00328    0.04495
 39 Cu    0.00824    0.00208    0.05168
 40 Cu   -0.01091   -0.00854   -0.03628
 41 Cu    0.00694   -0.01260   -0.02702
 42 Cu    0.00500   -0.00857   -0.01675
 43 Cu   -0.00130   -0.00380   -0.00158
 44 Cu   -0.00177    0.00833   -0.00756
 45 Cu    0.00015    0.00091   -0.01924
 46 Cu    0.00290   -0.00057   -0.00978
 47 Cu   -0.00997    0.02489   -0.01771
 48 H    -0.14190   -0.07847   -0.13429
 49 H     0.33943   -0.22462   -0.22024
 50 H     0.26424    0.07120   -0.21136
 51 H    -0.00465    0.00996    0.00148
 52 H    -0.00897    0.00880    0.00757
 53 H    -0.12702    0.00253   -0.02401
 54 H    -0.02352   -0.01801    0.00186
 55 H    -0.00426   -0.01015    0.00674
 56 H     0.02991   -0.03766    0.01241
 57 H    -0.00285    0.01249    0.00930
 58 H     0.01015    0.01199    0.00337
 59 H    -0.03530    0.00208    0.01963
 60 H    -0.00257   -0.01725    0.00211
 61 H    -0.00494   -0.02103    0.00855
 62 H     0.02146    0.03907    0.01061
 63 H     0.00221    0.01628   -0.00251
 64 H    -0.00869   -0.00941   -0.00098
 65 H    -0.01548    0.00625   -0.00912
 66 O    -0.09908    0.21861   -0.11887
 67 O    -0.00107    0.07153   -0.01094
 68 O    -0.06393    0.10401    0.00231
 69 O    -0.07592   -0.04801    0.14067
 70 O     0.01665    0.03978   -0.00783
 71 O    -0.03242   -0.07220   -0.00424
 72 O    -0.00246    0.01830    0.00174
 73 O    -0.01195    0.00590    0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147487    1.468352   14.205263    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439236    3.682768   14.190519    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733448    1.467353   14.203917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015404    3.684483   14.201814    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291076    4.398079   16.353066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010851    2.188281   16.340423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713082    4.417655   16.281418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436284    2.183780   16.302287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728360    5.918730   14.198995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014027    8.138114   14.199491    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294567    5.902243   14.208467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577516    8.143055   14.191549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577441    6.639177   16.286189    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287829    8.852662   16.318553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006733    6.637368   16.319960    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297867    1.458853   14.206256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578084    3.685741   14.193887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151726    4.417360   16.274671    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551373    2.209683   16.393514    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157211    5.914977   14.190735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441502    8.136683   14.188793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717460    8.865172   16.283281    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432732    6.639568   16.309203    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146998    8.862518   16.276681    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304467    1.768118   19.668759    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101198    2.679418   18.109207    ( 0.0000,  0.0000,  0.0000)
  50 H      6.425236    2.407804   20.022329    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023145    4.589060   19.653884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179004    4.513049   18.557103    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775525    3.945579   19.680227    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376532    4.839985   18.530866    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731362    1.492070   20.121556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669218    3.111314   20.140861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352003    6.131306   19.664132    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357852    7.029137   18.550295    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142042    6.810454   20.086811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030501    8.992450   19.646182    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192502    8.932627   18.553288    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812361    8.409192   19.693545    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360732    9.313024   18.538129    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686004    5.902030   20.069527    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636872    7.609839   20.077622    ( 0.0000,  0.0000,  0.0000)
  66 O      7.429059    2.583693   19.549755    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037627    4.543964   19.559850    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357347    0.344548   19.548953    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185798    2.313072   20.488124    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490291    6.979429   19.557882    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047096    8.915353   19.556311    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330307    4.792251   19.543197    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137739    6.761345   20.453249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:26  -5.41   +inf  -269.394053    3             
iter:   2  00:38:30  -5.42  -3.69  -269.393932    2             
iter:   3  00:39:35  -6.23  -3.81  -269.393128    2             
iter:   4  00:40:40  -6.18  -4.39  -269.393177    2             
iter:   5  00:41:45  -7.21  -4.73  -269.393173    2             
iter:   6  00:42:50  -7.16  -4.62  -269.393143    2             
iter:   7  00:43:55  -7.21  -4.89  -269.393128    2             
iter:   8  00:44:59  -8.30  -5.11  -269.393122    2             

Converged after 8 iterations.

Dipole moment: (46.152038, -7.687238, 0.463389) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.726341
Potential:     +464.418901
External:        +0.000000
XC:            -124.787384
Entropy (-ST):   -0.524497
Local:          +10.963950
--------------------------
Free energy:   -269.655371
Extrapolated:  -269.393122

Fermi level: -1.94737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22688    0.23560
  0   296     -2.19290    0.23024
  0   297     -2.04132    0.17975
  0   298     -1.68130    0.01633

  1   295     -2.26996    0.24045
  1   296     -2.24483    0.23785
  1   297     -2.15252    0.22152
  1   298     -2.03847    0.17830



Forces in eV/Ang:
  0 Cu    0.00288   -0.00734    0.03240
  1 Cu    0.00173   -0.00141    0.05088
  2 Cu    0.00388   -0.00074    0.04511
  3 Cu   -0.00163    0.00134    0.04276
  4 Cu    0.00229   -0.01349   -0.02204
  5 Cu   -0.00731    0.00414    0.02233
  6 Cu   -0.01577   -0.02372   -0.01898
  7 Cu   -0.00345   -0.01457   -0.01247
  8 Cu   -0.03178    0.02346    0.04800
  9 Cu   -0.00544   -0.00062   -0.00666
 10 Cu    0.00860    0.00767    0.00404
 11 Cu    0.01517   -0.00320    0.02606
 12 Cu    0.01001   -0.00351    0.05266
 13 Cu   -0.00040   -0.00554    0.02390
 14 Cu    0.01252   -0.00041   -0.02164
 15 Cu   -0.00197    0.00475   -0.01394
 16 Cu   -0.00310    0.00230    0.05074
 17 Cu    0.00483   -0.00037    0.03747
 18 Cu    0.00209    0.00897    0.02996
 19 Cu   -0.01113    0.00145    0.04413
 20 Cu   -0.01329   -0.03327   -0.00219
 21 Cu   -0.00284   -0.01318   -0.00834
 22 Cu   -0.01575   -0.00345   -0.03706
 23 Cu    0.00051    0.00180   -0.00873
 24 Cu    0.00608    0.00123   -0.00315
 25 Cu    0.00330   -0.01799    0.01341
 26 Cu   -0.00164    0.00592   -0.00735
 27 Cu   -0.00266    0.00003   -0.01930
 28 Cu    0.00647    0.01111   -0.01366
 29 Cu    0.01001   -0.01366   -0.01446
 30 Cu   -0.00448    0.00121    0.05057
 31 Cu    0.00143   -0.00092    0.04086
 32 Cu   -0.00378   -0.00334   -0.03279
 33 Cu   -0.00574   -0.02029   -0.05000
 34 Cu    0.02291    0.01862    0.04047
 35 Cu   -0.00354   -0.01758    0.02375
 36 Cu    0.00357   -0.00302   -0.00271
 37 Cu   -0.04671    0.04792    0.27440
 38 Cu    0.00324    0.00385    0.04455
 39 Cu    0.00788    0.00214    0.05086
 40 Cu   -0.01107   -0.00920   -0.03768
 41 Cu    0.00635   -0.01286   -0.02848
 42 Cu    0.00422   -0.00830   -0.01791
 43 Cu   -0.00126   -0.00391   -0.00340
 44 Cu   -0.00164    0.00721   -0.00948
 45 Cu    0.00163    0.00108   -0.02338
 46 Cu    0.00349   -0.00124   -0.01437
 47 Cu   -0.01030    0.02442   -0.02162
 48 H    -0.16541   -0.03534   -0.13692
 49 H     0.33451   -0.22109   -0.21794
 50 H     0.24866    0.07224   -0.20414
 51 H    -0.00378    0.00976    0.00155
 52 H    -0.00839    0.00888    0.00521
 53 H    -0.11730    0.01487   -0.02433
 54 H    -0.02281   -0.01720    0.00084
 55 H    -0.00439   -0.00726    0.00852
 56 H     0.03107   -0.04253    0.01512
 57 H    -0.00348    0.01423    0.00882
 58 H     0.00972    0.01192    0.00179
 59 H    -0.03462    0.00251    0.01933
 60 H    -0.00356   -0.01630    0.00246
 61 H    -0.00505   -0.02087    0.00797
 62 H     0.02007    0.03902    0.01093
 63 H     0.00228    0.01675   -0.00411
 64 H    -0.00880   -0.00924   -0.00102
 65 H    -0.01558    0.00609   -0.00899
 66 O    -0.02000    0.15228   -0.10532
 67 O    -0.00150    0.06936   -0.00618
 68 O    -0.06424    0.10474    0.00358
 69 O    -0.07064   -0.04477    0.13044
 70 O     0.01786    0.03504   -0.00293
 71 O    -0.02839   -0.06944   -0.00274
 72 O    -0.01403   -0.00150    0.00661
 73 O    -0.01421    0.00475    0.00056

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147351    1.468450   14.205477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439213    3.682761   14.190495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733479    1.467382   14.203937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015471    3.684466   14.201937    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291118    4.398074   16.353298    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010840    2.188245   16.340528    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713143    4.417644   16.281348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436266    2.183793   16.302247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728362    5.918733   14.198962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014056    8.138114   14.199483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294581    5.902166   14.208528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577509    8.143078   14.191524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577428    6.639172   16.286127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287862    8.852717   16.318518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006779    6.637302   16.319914    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297973    1.458932   14.206444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578068    3.685656   14.194000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151735    4.417333   16.274694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551185    2.209879   16.394723    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157205    5.914955   14.190726    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441494    8.136714   14.188760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717466    8.865172   16.283200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432746    6.639552   16.309159    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146950    8.862630   16.276610    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303919    1.767613   19.668010    ( 0.0000,  0.0000,  0.0000)
  49 H      7.103147    2.678216   18.109042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.426147    2.408101   20.021343    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023133    4.589085   19.653883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178966    4.513056   18.557124    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774956    3.945621   19.680109    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376429    4.839942   18.530859    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731353    1.491967   20.121513    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669345    3.111196   20.140841    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351985    6.131399   19.664168    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357896    7.029229   18.550298    ( 0.0000,  0.0000,  0.0000)
  59 H      6.141901    6.810472   20.086871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030497    8.992390   19.646190    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192474    8.932527   18.553310    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812457    8.409423   19.693584    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360764    9.313123   18.538105    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685981    5.901986   20.069508    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636802    7.609850   20.077571    ( 0.0000,  0.0000,  0.0000)
  66 O      7.428405    2.584819   19.548946    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037637    4.544218   19.559799    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357031    0.345089   19.548960    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185564    2.312843   20.488649    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490341    6.979649   19.557846    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046952    8.915060   19.556304    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330336    4.792410   19.543210    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137684    6.761367   20.453239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:55  -5.41   +inf  -269.396835    2             
iter:   2  00:48:00  -5.46  -3.71  -269.396380    2             
iter:   3  00:49:05  -6.23  -3.81  -269.395783    2             
iter:   4  00:50:09  -5.98  -4.38  -269.395718    2             
iter:   5  00:51:14  -7.02  -4.67  -269.395681    2             
iter:   6  00:52:19  -6.94  -4.68  -269.395690    2             
iter:   7  00:53:24  -7.62  -4.92  -269.395701    2             

Converged after 7 iterations.

Dipole moment: (46.149243, -7.649164, 0.462050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.895788
Potential:     +464.560698
External:        +0.000000
XC:            -124.763366
Entropy (-ST):   -0.524451
Local:          +10.964981
--------------------------
Free energy:   -269.657927
Extrapolated:  -269.395701

Fermi level: -1.94799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22746    0.23560
  0   296     -2.19344    0.23022
  0   297     -2.04188    0.17972
  0   298     -1.68202    0.01635

  1   295     -2.27054    0.24045
  1   296     -2.24554    0.23786
  1   297     -2.15322    0.22155
  1   298     -2.03914    0.17833



Forces in eV/Ang:
  0 Cu    0.00297   -0.00743    0.03373
  1 Cu    0.00184   -0.00095    0.05195
  2 Cu    0.00394   -0.00082    0.04607
  3 Cu   -0.00151    0.00162    0.04379
  4 Cu    0.00283   -0.01316   -0.02071
  5 Cu   -0.00720    0.00446    0.02381
  6 Cu   -0.01609   -0.02354   -0.01709
  7 Cu   -0.00320   -0.01450   -0.01074
  8 Cu   -0.03126    0.02350    0.04818
  9 Cu   -0.00562   -0.00081   -0.00566
 10 Cu    0.00750    0.00776    0.00405
 11 Cu    0.01495   -0.00246    0.02513
 12 Cu    0.00991   -0.00112    0.05115
 13 Cu   -0.00246   -0.00569    0.02386
 14 Cu    0.01093   -0.00017   -0.01948
 15 Cu   -0.00344    0.00532   -0.01108
 16 Cu   -0.00333    0.00233    0.05181
 17 Cu    0.00476   -0.00072    0.03841
 18 Cu    0.00227    0.00913    0.03121
 19 Cu   -0.01130    0.00104    0.04583
 20 Cu   -0.01398   -0.03373   -0.00065
 21 Cu   -0.00284   -0.01315   -0.00665
 22 Cu   -0.01651   -0.00368   -0.03554
 23 Cu    0.00128    0.00139   -0.00850
 24 Cu    0.00674    0.00062   -0.00318
 25 Cu    0.00285   -0.01759    0.01327
 26 Cu   -0.00215    0.00600   -0.00646
 27 Cu   -0.00252    0.00013   -0.01690
 28 Cu    0.00727    0.01004   -0.01201
 29 Cu    0.01027   -0.01347   -0.01290
 30 Cu   -0.00462    0.00125    0.05176
 31 Cu    0.00119   -0.00058    0.04164
 32 Cu   -0.00412   -0.00298   -0.03068
 33 Cu   -0.00593   -0.02041   -0.04806
 34 Cu    0.02337    0.01813    0.03978
 35 Cu   -0.00314   -0.01739    0.02437
 36 Cu    0.00437   -0.00323   -0.00065
 37 Cu   -0.04185    0.04540    0.26833
 38 Cu    0.00330    0.00391    0.04521
 39 Cu    0.00811    0.00178    0.05188
 40 Cu   -0.01103   -0.00933   -0.03687
 41 Cu    0.00702   -0.01334   -0.02732
 42 Cu    0.00500   -0.00830   -0.01719
 43 Cu   -0.00160   -0.00451   -0.00236
 44 Cu   -0.00182    0.00785   -0.00854
 45 Cu    0.00085    0.00067   -0.02088
 46 Cu    0.00304   -0.00121   -0.01217
 47 Cu   -0.01036    0.02454   -0.01876
 48 H    -0.18724    0.00310   -0.14025
 49 H     0.32992   -0.21701   -0.21173
 50 H     0.23480    0.07420   -0.19804
 51 H    -0.00302    0.00990    0.00164
 52 H    -0.00826    0.00928    0.00344
 53 H    -0.10844    0.02754   -0.02494
 54 H    -0.02203   -0.01619    0.00077
 55 H    -0.00467   -0.00437    0.01093
 56 H     0.03219   -0.04780    0.01845
 57 H    -0.00405    0.01640    0.00837
 58 H     0.00962    0.01216    0.00080
 59 H    -0.03408    0.00305    0.01921
 60 H    -0.00491   -0.01556    0.00283
 61 H    -0.00557   -0.02117    0.00786
 62 H     0.01909    0.03969    0.01120
 63 H     0.00251    0.01729   -0.00537
 64 H    -0.00907   -0.00905   -0.00102
 65 H    -0.01592    0.00606   -0.00889
 66 O     0.02709    0.10097   -0.10609
 67 O    -0.00232    0.06826   -0.00484
 68 O    -0.06685    0.10724    0.00322
 69 O    -0.07274   -0.04188    0.12524
 70 O     0.01976    0.03184   -0.00216
 71 O    -0.02615   -0.06824   -0.00433
 72 O    -0.02278   -0.01383    0.00760
 73 O    -0.01447    0.00384    0.00137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.147176    1.468577   14.205752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439183    3.682752   14.190464    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733517    1.467419   14.203961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015558    3.684445   14.202093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291172    4.398071   16.353591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010825    2.188200   16.340660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713222    4.417631   16.281258    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436241    2.183812   16.302199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728367    5.918737   14.198918    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014093    8.138113   14.199473    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294598    5.902066   14.208604    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577498    8.143107   14.191490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577411    6.639166   16.286046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287904    8.852787   16.318472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006839    6.637216   16.319854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298109    1.459035   14.206687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578047    3.685548   14.194148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151747    4.417297   16.274723    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.550951    2.210128   16.396265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157198    5.914927   14.190715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441484    8.136756   14.188718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717474    8.865172   16.283095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432765    6.639532   16.309101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146888    8.862775   16.276519    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303113    1.767120   19.667027    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105646    2.676677   18.108829    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427280    2.408494   20.020089    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023121    4.589118   19.653882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178917    4.513067   18.557143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774253    3.945725   19.679954    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376298    4.839889   18.530849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731340    1.491847   20.121467    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669516    3.111021   20.140828    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351961    6.131526   19.664214    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357952    7.029348   18.550297    ( 0.0000,  0.0000,  0.0000)
  59 H      6.141720    6.810497   20.086948    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030489    8.992314   19.646201    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192437    8.932397   18.553336    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812576    8.409723   19.693637    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360806    9.313253   18.538067    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685951    5.901931   20.069484    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636710    7.609865   20.077506    ( 0.0000,  0.0000,  0.0000)
  66 O      7.427760    2.586064   19.547916    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037647    4.544546   19.559743    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356613    0.345800   19.548972    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185247    2.312558   20.489311    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490414    6.979920   19.557808    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046774    8.914684   19.556292    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330337    4.792564   19.543234    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137611    6.761394   20.453228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:24  -5.43   +inf  -269.398975    2             
iter:   2  00:57:29  -6.38  -4.03  -269.398907    2             
iter:   3  00:58:33  -6.79  -4.23  -269.398829    2             
iter:   4  00:59:38  -6.44  -4.31  -269.398837    2             
iter:   5  01:00:43  -6.85  -4.54  -269.398803    3             
iter:   6  01:01:48  -6.99  -4.75  -269.398796    2             
iter:   7  01:02:53  -6.88  -4.84  -269.398808    2             
iter:   8  01:03:57  -7.99  -4.97  -269.398794    2             

Converged after 8 iterations.

Dipole moment: (46.147042, -7.599909, 0.462372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.832406
Potential:     +464.493360
External:        +0.000000
XC:            -124.763764
Entropy (-ST):   -0.524487
Local:          +10.966259
--------------------------
Free energy:   -269.661038
Extrapolated:  -269.398794

Fermi level: -1.94807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22761    0.23561
  0   296     -2.19359    0.23024
  0   297     -2.04199    0.17974
  0   298     -1.68197    0.01633

  1   295     -2.27061    0.24045
  1   296     -2.24572    0.23788
  1   297     -2.15317    0.22151
  1   298     -2.03913    0.17828



Forces in eV/Ang:
  0 Cu    0.00310   -0.00706    0.03237
  1 Cu    0.00162   -0.00157    0.05078
  2 Cu    0.00395   -0.00032    0.04538
  3 Cu   -0.00144    0.00129    0.04304
  4 Cu    0.00244   -0.01377   -0.02189
  5 Cu   -0.00749    0.00452    0.02275
  6 Cu   -0.01591   -0.02408   -0.01855
  7 Cu   -0.00336   -0.01430   -0.01177
  8 Cu   -0.03032    0.02243    0.04587
  9 Cu   -0.00508   -0.00053   -0.00688
 10 Cu    0.00787    0.00707    0.00336
 11 Cu    0.01473   -0.00363    0.02531
 12 Cu    0.00902   -0.00182    0.04925
 13 Cu   -0.00079   -0.00564    0.02325
 14 Cu    0.01270   -0.00086   -0.01994
 15 Cu   -0.00301    0.00478   -0.01162
 16 Cu   -0.00338    0.00197    0.05081
 17 Cu    0.00459   -0.00019    0.03763
 18 Cu    0.00217    0.00862    0.02994
 19 Cu   -0.01122    0.00160    0.04405
 20 Cu   -0.01325   -0.03315   -0.00218
 21 Cu   -0.00291   -0.01343   -0.00794
 22 Cu   -0.01564   -0.00362   -0.03657
 23 Cu   -0.00006    0.00224   -0.00882
 24 Cu    0.00587    0.00153   -0.00323
 25 Cu    0.00355   -0.01703    0.01224
 26 Cu   -0.00116    0.00567   -0.00740
 27 Cu   -0.00199    0.00029   -0.01816
 28 Cu    0.00635    0.01207   -0.01189
 29 Cu    0.00954   -0.01249   -0.01356
 30 Cu   -0.00477    0.00144    0.05071
 31 Cu    0.00135   -0.00108    0.04103
 32 Cu   -0.00363   -0.00314   -0.03197
 33 Cu   -0.00570   -0.02072   -0.04953
 34 Cu    0.02208    0.01810    0.04064
 35 Cu   -0.00350   -0.01725    0.02474
 36 Cu    0.00283   -0.00352   -0.00165
 37 Cu   -0.04204    0.04282    0.26004
 38 Cu    0.00343    0.00350    0.04478
 39 Cu    0.00820    0.00224    0.05086
 40 Cu   -0.01091   -0.00900   -0.03755
 41 Cu    0.00617   -0.01238   -0.02836
 42 Cu    0.00421   -0.00832   -0.01809
 43 Cu   -0.00091   -0.00346   -0.00358
 44 Cu   -0.00202    0.00751   -0.00925
 45 Cu    0.00170    0.00095   -0.02221
 46 Cu    0.00326   -0.00041   -0.01444
 47 Cu   -0.01046    0.02411   -0.01957
 48 H    -0.20635    0.03930   -0.14307
 49 H     0.32365   -0.21214   -0.20672
 50 H     0.21929    0.07644   -0.19177
 51 H    -0.00182    0.01009    0.00169
 52 H    -0.00769    0.00969    0.00128
 53 H    -0.09946    0.04003   -0.02557
 54 H    -0.02133   -0.01498    0.00069
 55 H    -0.00554   -0.00203    0.01293
 56 H     0.03255   -0.05260    0.02148
 57 H    -0.00460    0.01861    0.00778
 58 H     0.00937    0.01244   -0.00033
 59 H    -0.03364    0.00366    0.01898
 60 H    -0.00633   -0.01473    0.00311
 61 H    -0.00596   -0.02146    0.00720
 62 H     0.01811    0.04082    0.01137
 63 H     0.00261    0.01799   -0.00660
 64 H    -0.00936   -0.00885   -0.00122
 65 H    -0.01630    0.00600   -0.00896
 66 O     0.06986    0.05248   -0.10375
 67 O    -0.00254    0.06694   -0.00196
 68 O    -0.06962    0.10815    0.00403
 69 O    -0.07402   -0.03826    0.11769
 70 O     0.02189    0.02835    0.00038
 71 O    -0.02324   -0.06690   -0.00414
 72 O    -0.03214   -0.02489    0.00883
 73 O    -0.01452    0.00283    0.00203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.146955    1.468738   14.206098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439145    3.682741   14.190423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733566    1.467466   14.203990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015669    3.684416   14.202293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291237    4.398069   16.353955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010805    2.188143   16.340826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713324    4.417612   16.281141    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436208    2.183837   16.302137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728371    5.918742   14.198861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014141    8.138114   14.199459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294621    5.901939   14.208699    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577486    8.143144   14.191446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577391    6.639158   16.285941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287957    8.852879   16.318413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006915    6.637109   16.319776    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298282    1.459167   14.206998    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578020    3.685411   14.194339    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151760    4.417251   16.274758    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.550658    2.210437   16.398207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157190    5.914891   14.190698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441469    8.136809   14.188662    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717485    8.865171   16.282959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432789    6.639507   16.309023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146808    8.862959   16.276402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301955    1.766703   19.665751    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108809    2.674729   18.108555    ( 0.0000,  0.0000,  0.0000)
  50 H      6.428664    2.409008   20.018513    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023110    4.589163   19.653881    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178857    4.513085   18.557157    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773399    3.945925   19.679750    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376135    4.839825   18.530834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731323    1.491710   20.121423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669742    3.110768   20.140831    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351926    6.131699   19.664271    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358023    7.029500   18.550289    ( 0.0000,  0.0000,  0.0000)
  59 H      6.141489    6.810532   20.087047    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030471    8.992220   19.646216    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192387    8.932229   18.553369    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812723    8.410108   19.693706    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360860    9.313422   18.538010    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685909    5.901860   20.069453    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636591    7.609884   20.077423    ( 0.0000,  0.0000,  0.0000)
  66 O      7.427202    2.587378   19.546620    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037656    4.544962   19.559686    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356062    0.346721   19.548993    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184827    2.312208   20.490131    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490518    6.980249   19.557771    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046559    8.914208   19.556275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330287    4.792691   19.543276    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137516    6.761422   20.453218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:55  -5.15   +inf  -269.404085    2             
iter:   2  01:06:59  -5.35  -3.66  -269.403475    2             
iter:   3  01:08:04  -6.10  -3.74  -269.402707    2             
iter:   4  01:09:08  -5.81  -4.28  -269.402614    2             
iter:   5  01:10:13  -6.98  -4.52  -269.402556    2             
iter:   6  01:11:18  -6.78  -4.58  -269.402560    2             
iter:   7  01:12:22  -7.09  -4.76  -269.402593    2             
iter:   8  01:13:27  -7.80  -4.89  -269.402583    2             

Converged after 8 iterations.

Dipole moment: (46.149812, -7.536617, 0.460907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.973998
Potential:     +464.612046
External:        +0.000000
XC:            -124.746137
Entropy (-ST):   -0.524448
Local:          +10.967729
--------------------------
Free energy:   -269.664807
Extrapolated:  -269.402583

Fermi level: -1.94866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22812    0.23560
  0   296     -2.19407    0.23021
  0   297     -2.04251    0.17970
  0   298     -1.68270    0.01635

  1   295     -2.27114    0.24044
  1   296     -2.24645    0.23789
  1   297     -2.15387    0.22154
  1   298     -2.03977    0.17831



Forces in eV/Ang:
  0 Cu    0.00275   -0.00706    0.03406
  1 Cu    0.00184   -0.00146    0.05211
  2 Cu    0.00410   -0.00041    0.04632
  3 Cu   -0.00165    0.00103    0.04408
  4 Cu    0.00324   -0.01393   -0.02009
  5 Cu   -0.00748    0.00484    0.02443
  6 Cu   -0.01624   -0.02455   -0.01583
  7 Cu   -0.00291   -0.01431   -0.00940
  8 Cu   -0.02940    0.02214    0.04580
  9 Cu   -0.00515   -0.00165   -0.00534
 10 Cu    0.00637    0.00697    0.00347
 11 Cu    0.01437   -0.00310    0.02384
 12 Cu    0.00870    0.00138    0.04638
 13 Cu   -0.00408   -0.00626    0.02227
 14 Cu    0.01032   -0.00071   -0.01789
 15 Cu   -0.00470    0.00515   -0.00889
 16 Cu   -0.00326    0.00189    0.05186
 17 Cu    0.00498   -0.00012    0.03850
 18 Cu    0.00201    0.00878    0.03135
 19 Cu   -0.01153    0.00166    0.04631
 20 Cu   -0.01424   -0.03306   -0.00027
 21 Cu   -0.00288   -0.01323   -0.00575
 22 Cu   -0.01672   -0.00386   -0.03488
 23 Cu    0.00156    0.00185   -0.00854
 24 Cu    0.00704    0.00126   -0.00334
 25 Cu    0.00258   -0.01609    0.01208
 26 Cu   -0.00229    0.00650   -0.00628
 27 Cu   -0.00215    0.00093   -0.01551
 28 Cu    0.00731    0.01039   -0.01065
 29 Cu    0.01017   -0.01177   -0.01212
 30 Cu   -0.00456    0.00170    0.05218
 31 Cu    0.00132   -0.00118    0.04160
 32 Cu   -0.00405   -0.00265   -0.02926
 33 Cu   -0.00608   -0.02174   -0.04716
 34 Cu    0.02247    0.01683    0.03904
 35 Cu   -0.00305   -0.01745    0.02524
 36 Cu    0.00418   -0.00410    0.00037
 37 Cu   -0.03496    0.03881    0.24915
 38 Cu    0.00348    0.00346    0.04503
 39 Cu    0.00813    0.00232    0.05191
 40 Cu   -0.01084   -0.00844   -0.03727
 41 Cu    0.00710   -0.01235   -0.02733
 42 Cu    0.00528   -0.00809   -0.01774
 43 Cu   -0.00156   -0.00414   -0.00223
 44 Cu   -0.00210    0.00933   -0.00808
 45 Cu    0.00068    0.00071   -0.01971
 46 Cu    0.00274   -0.00005   -0.01172
 47 Cu   -0.01045    0.02444   -0.01652
 48 H    -0.21817    0.06776   -0.14388
 49 H     0.31663   -0.20600   -0.19864
 50 H     0.20203    0.07851   -0.18390
 51 H    -0.00078    0.01027    0.00185
 52 H    -0.00760    0.01042   -0.00044
 53 H    -0.08998    0.05182   -0.02573
 54 H    -0.02041   -0.01370    0.00162
 55 H    -0.00679    0.00043    0.01549
 56 H     0.03195   -0.05733    0.02505
 57 H    -0.00487    0.02093    0.00717
 58 H     0.00942    0.01277   -0.00092
 59 H    -0.03294    0.00439    0.01878
 60 H    -0.00851   -0.01370    0.00345
 61 H    -0.00673   -0.02200    0.00671
 62 H     0.01749    0.04277    0.01145
 63 H     0.00289    0.01874   -0.00717
 64 H    -0.00981   -0.00854   -0.00137
 65 H    -0.01681    0.00584   -0.00891
 66 O     0.10762    0.01010   -0.10309
 67 O    -0.00323    0.06534   -0.00107
 68 O    -0.07158    0.10779    0.00230
 69 O    -0.07153   -0.03440    0.10978
 70 O     0.02368    0.02483    0.00038
 71 O    -0.02024   -0.06496   -0.00599
 72 O    -0.03999   -0.03454    0.00772
 73 O    -0.01481    0.00182    0.00291

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.146680    1.468940   14.206531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439098    3.682727   14.190373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733625    1.467525   14.204025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015808    3.684381   14.202540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291317    4.398076   16.354401    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010774    2.188071   16.341030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713449    4.417589   16.280996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436162    2.183870   16.302065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728378    5.918750   14.198788    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014202    8.138114   14.199440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294649    5.901783   14.208816    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577469    8.143191   14.191390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577366    6.639149   16.285811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288025    8.852995   16.318342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007011    6.636978   16.319678    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298498    1.459331   14.207389    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577987    3.685238   14.194582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151777    4.417192   16.274803    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.550308    2.210811   16.400609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157179    5.914846   14.190678    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441450    8.136880   14.188593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717498    8.865171   16.282790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432817    6.639479   16.308926    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146707    8.863192   16.276262    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300352    1.766434   19.664125    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112742    2.672310   18.108201    ( 0.0000,  0.0000,  0.0000)
  50 H      6.430321    2.409671   20.016566    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023103    4.589222   19.653882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178783    4.513112   18.557162    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772383    3.946261   19.679489    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375933    4.839750   18.530815    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731298    1.491559   20.121387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670032    3.110410   20.140862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351878    6.131931   19.664339    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358112    7.029690   18.550272    ( 0.0000,  0.0000,  0.0000)
  59 H      6.141199    6.810579   20.087173    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030439    8.992106   19.646238    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192322    8.932015   18.553409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812903    8.410599   19.693796    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360927    9.313637   18.537931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685854    5.901773   20.069414    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636438    7.609909   20.077319    ( 0.0000,  0.0000,  0.0000)
  66 O      7.426826    2.588689   19.545013    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037663    4.545484   19.559628    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355350    0.347892   19.549019    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184286    2.311790   20.491127    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490666    6.980638   19.557736    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046305    8.913613   19.556248    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330160    4.792765   19.543335    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137393    6.761453   20.453212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:24  -5.02   +inf  -269.407799    3             
iter:   2  01:16:28  -6.08  -3.89  -269.407397    3             
iter:   3  01:17:33  -6.16  -4.15  -269.407243    2             
iter:   4  01:18:37  -6.14  -4.09  -269.407174    2             
iter:   5  01:19:42  -6.53  -4.38  -269.407111    3             
iter:   6  01:20:47  -6.83  -4.58  -269.407106    2             
iter:   7  01:21:52  -6.48  -4.75  -269.407154    2             
iter:   8  01:22:56  -7.82  -4.80  -269.407126    2             

Converged after 8 iterations.

Dipole moment: (46.155942, -7.458399, 0.460775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.916007
Potential:     +464.553977
External:        +0.000000
XC:            -124.752771
Entropy (-ST):   -0.524478
Local:          +10.969915
--------------------------
Free energy:   -269.669365
Extrapolated:  -269.407126

Fermi level: -1.94909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22866    0.23561
  0   296     -2.19456    0.23023
  0   297     -2.04293    0.17969
  0   298     -1.68298    0.01633

  1   295     -2.27156    0.24044
  1   296     -2.24703    0.23791
  1   297     -2.15413    0.22150
  1   298     -2.04010    0.17825



Forces in eV/Ang:
  0 Cu    0.00354   -0.00739    0.03219
  1 Cu    0.00163   -0.00123    0.05099
  2 Cu    0.00381   -0.00050    0.04584
  3 Cu   -0.00120    0.00182    0.04357
  4 Cu    0.00290   -0.01305   -0.02122
  5 Cu   -0.00796    0.00520    0.02365
  6 Cu   -0.01588   -0.02348   -0.01731
  7 Cu   -0.00280   -0.01379   -0.01051
  8 Cu   -0.02803    0.02158    0.04197
  9 Cu   -0.00463    0.00037   -0.00707
 10 Cu    0.00706    0.00710    0.00266
 11 Cu    0.01425   -0.00380    0.02387
 12 Cu    0.00731    0.00090    0.04350
 13 Cu   -0.00191   -0.00514    0.02226
 14 Cu    0.01252   -0.00139   -0.01685
 15 Cu   -0.00364    0.00549   -0.00820
 16 Cu   -0.00375    0.00233    0.05151
 17 Cu    0.00403   -0.00048    0.03808
 18 Cu    0.00245    0.00891    0.03014
 19 Cu   -0.01107    0.00128    0.04401
 20 Cu   -0.01292   -0.03413   -0.00240
 21 Cu   -0.00254   -0.01390   -0.00738
 22 Cu   -0.01566   -0.00397   -0.03562
 23 Cu   -0.00094    0.00204   -0.00886
 24 Cu    0.00579    0.00142   -0.00331
 25 Cu    0.00417   -0.01645    0.01014
 26 Cu   -0.00049    0.00453   -0.00753
 27 Cu   -0.00057    0.00023   -0.01552
 28 Cu    0.00578    0.01270   -0.00887
 29 Cu    0.00855   -0.01114   -0.01140
 30 Cu   -0.00508    0.00093    0.05098
 31 Cu    0.00110   -0.00074    0.04176
 32 Cu   -0.00362   -0.00277   -0.03051
 33 Cu   -0.00608   -0.02021   -0.04832
 34 Cu    0.02049    0.01801    0.04014
 35 Cu   -0.00354   -0.01573    0.02538
 36 Cu    0.00227   -0.00344   -0.00049
 37 Cu   -0.03473    0.03520    0.23253
 38 Cu    0.00351    0.00376    0.04561
 39 Cu    0.00860    0.00181    0.05107
 40 Cu   -0.01114   -0.00984   -0.03740
 41 Cu    0.00610   -0.01273   -0.02839
 42 Cu    0.00388   -0.00841   -0.01818
 43 Cu   -0.00064   -0.00367   -0.00390
 44 Cu   -0.00279    0.00714   -0.00871
 45 Cu    0.00167    0.00070   -0.01915
 46 Cu    0.00273    0.00010   -0.01330
 47 Cu   -0.01011    0.02261   -0.01544
 48 H    -0.21915    0.08204   -0.14263
 49 H     0.30785   -0.19907   -0.19240
 50 H     0.18427    0.08047   -0.17608
 51 H     0.00046    0.01054    0.00218
 52 H    -0.00713    0.01120   -0.00210
 53 H    -0.08188    0.06094   -0.02543
 54 H    -0.01967   -0.01230    0.00348
 55 H    -0.00852    0.00252    0.01798
 56 H     0.03003   -0.06109    0.02837
 57 H    -0.00481    0.02294    0.00665
 58 H     0.00951    0.01311   -0.00088
 59 H    -0.03234    0.00516    0.01869
 60 H    -0.01090   -0.01259    0.00387
 61 H    -0.00733   -0.02259    0.00540
 62 H     0.01709    0.04563    0.01163
 63 H     0.00295    0.01978   -0.00674
 64 H    -0.01036   -0.00828   -0.00162
 65 H    -0.01739    0.00556   -0.00885
 66 O     0.12718   -0.01928   -0.09613
 67 O    -0.00379    0.06381    0.00056
 68 O    -0.07337    0.10553    0.00255
 69 O    -0.06774   -0.03011    0.10113
 70 O     0.02568    0.02191    0.00152
 71 O    -0.01779   -0.06304   -0.00575
 72 O    -0.04636   -0.03929    0.00658
 73 O    -0.01412    0.00093    0.00407

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.146344    1.469188   14.207054    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439041    3.682712   14.190308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733696    1.467598   14.204065    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015979    3.684335   14.202844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291411    4.398091   16.354935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010736    2.187984   16.341280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713606    4.417559   16.280820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436104    2.183913   16.301982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728382    5.918760   14.198696    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014278    8.138116   14.199415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294686    5.901590   14.208954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577451    8.143246   14.191319    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577340    6.639139   16.285651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288107    8.853144   16.318259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007127    6.636820   16.319559    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298761    1.459535   14.207874    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577945    3.685028   14.194887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151794    4.417118   16.274858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549891    2.211254   16.403512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157166    5.914791   14.190649    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441423    8.136966   14.188506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717515    8.865170   16.282584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432852    6.639447   16.308802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146581    8.863478   16.276094    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298227    1.766368   19.662095    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117545    2.669358   18.107749    ( 0.0000,  0.0000,  0.0000)
  50 H      6.432262    2.410513   20.014202    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023103    4.589298   19.653884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178693    4.513154   18.557154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771194    3.946778   19.679161    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375689    4.839663   18.530797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731259    1.491397   20.121369    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670394    3.109922   20.140934    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351816    6.132234   19.664419    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358223    7.029926   18.550247    ( 0.0000,  0.0000,  0.0000)
  59 H      6.140842    6.810642   20.087331    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030383    8.991971   19.646268    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192236    8.931747   18.553454    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813119    8.411218   19.693909    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361011    9.313908   18.537827    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685780    5.901666   20.069366    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636244    7.609941   20.077191    ( 0.0000,  0.0000,  0.0000)
  66 O      7.426713    2.589931   19.543064    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037665    4.546127   19.559573    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354445    0.349346   19.549053    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183614    2.311302   20.492310    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490867    6.981090   19.557705    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046011    8.912885   19.556210    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329926    4.792765   19.543412    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137239    6.761483   20.453212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:05  -4.80   +inf  -269.415067    3             
iter:   2  01:28:10  -5.21  -3.58  -269.413955    3             
iter:   3  01:29:14  -5.83  -3.64  -269.412864    2             
iter:   4  01:30:19  -5.48  -4.10  -269.412580    3             
iter:   5  01:31:24  -6.73  -4.33  -269.412485    2             
iter:   6  01:32:28  -6.51  -4.45  -269.412480    2             
iter:   7  01:33:33  -6.50  -4.60  -269.412565    2             
iter:   8  01:34:37  -7.41  -4.68  -269.412530    2             

Converged after 8 iterations.

Dipole moment: (46.171354, -7.360072, 0.459039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.984646
Potential:     +464.615025
External:        +0.000000
XC:            -124.752896
Entropy (-ST):   -0.524446
Local:          +10.972210
--------------------------
Free energy:   -269.674753
Extrapolated:  -269.412530

Fermi level: -1.94973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22916    0.23559
  0   296     -2.19501    0.23019
  0   297     -2.04347    0.17965
  0   298     -1.68383    0.01636

  1   295     -2.27209    0.24043
  1   296     -2.24787    0.23793
  1   297     -2.15491    0.22153
  1   298     -2.04078    0.17827



Forces in eV/Ang:
  0 Cu    0.00242   -0.00750    0.03462
  1 Cu    0.00194   -0.00073    0.05269
  2 Cu    0.00426   -0.00083    0.04668
  3 Cu   -0.00189    0.00151    0.04463
  4 Cu    0.00415   -0.01314   -0.01857
  5 Cu   -0.00797    0.00571    0.02577
  6 Cu   -0.01638   -0.02407   -0.01301
  7 Cu   -0.00215   -0.01384   -0.00688
  8 Cu   -0.02670    0.02142    0.04214
  9 Cu   -0.00465   -0.00152   -0.00449
 10 Cu    0.00469    0.00722    0.00277
 11 Cu    0.01369   -0.00241    0.02119
 12 Cu    0.00689    0.00590    0.03844
 13 Cu   -0.00747   -0.00575    0.01959
 14 Cu    0.00839   -0.00095   -0.01514
 15 Cu   -0.00615    0.00633   -0.00531
 16 Cu   -0.00316    0.00223    0.05248
 17 Cu    0.00526   -0.00067    0.03877
 18 Cu    0.00171    0.00933    0.03197
 19 Cu   -0.01178    0.00113    0.04751
 20 Cu   -0.01478   -0.03423    0.00057
 21 Cu   -0.00264   -0.01350   -0.00396
 22 Cu   -0.01752   -0.00447   -0.03340
 23 Cu    0.00245    0.00109   -0.00868
 24 Cu    0.00790    0.00067   -0.00372
 25 Cu    0.00208   -0.01517    0.00997
 26 Cu   -0.00281    0.00601   -0.00575
 27 Cu   -0.00129    0.00104   -0.01275
 28 Cu    0.00738    0.00939   -0.00847
 29 Cu    0.00986   -0.01034   -0.01048
 30 Cu   -0.00439    0.00135    0.05285
 31 Cu    0.00144   -0.00066    0.04182
 32 Cu   -0.00420   -0.00180   -0.02655
 33 Cu   -0.00672   -0.02181   -0.04500
 34 Cu    0.02121    0.01593    0.03693
 35 Cu   -0.00291   -0.01596    0.02569
 36 Cu    0.00477   -0.00442    0.00157
 37 Cu   -0.02363    0.02982    0.21560
 38 Cu    0.00369    0.00379    0.04504
 39 Cu    0.00810    0.00172    0.05218
 40 Cu   -0.01082   -0.00901   -0.03787
 41 Cu    0.00764   -0.01298   -0.02728
 42 Cu    0.00584   -0.00800   -0.01843
 43 Cu   -0.00186   -0.00515   -0.00178
 44 Cu   -0.00259    0.01016   -0.00708
 45 Cu   -0.00003    0.00031   -0.01672
 46 Cu    0.00199    0.00024   -0.00981
 47 Cu   -0.01011    0.02318   -0.01227
 48 H    -0.20474    0.07886   -0.13705
 49 H     0.29790   -0.19032   -0.18209
 50 H     0.16635    0.08190   -0.16712
 51 H     0.00159    0.01072    0.00251
 52 H    -0.00728    0.01244   -0.00286
 53 H    -0.07477    0.06537   -0.02426
 54 H    -0.01873   -0.01096    0.00565
 55 H    -0.01107    0.00364    0.02032
 56 H     0.02562   -0.06245    0.03119
 57 H    -0.00408    0.02433    0.00596
 58 H     0.00992    0.01343   -0.00036
 59 H    -0.03136    0.00600    0.01845
 60 H    -0.01365   -0.01122    0.00410
 61 H    -0.00837   -0.02345    0.00417
 62 H     0.01692    0.04904    0.01147
 63 H     0.00312    0.02087   -0.00580
 64 H    -0.01105   -0.00786   -0.00193
 65 H    -0.01799    0.00504   -0.00870
 66 O     0.13391   -0.02901   -0.09502
 67 O    -0.00420    0.06149   -0.00013
 68 O    -0.07214    0.09971   -0.00117
 69 O    -0.05614   -0.02627    0.09109
 70 O     0.02612    0.01918    0.00011
 71 O    -0.01502   -0.05968   -0.00693
 72 O    -0.04859   -0.03955    0.00212
 73 O    -0.01459    0.00012    0.00496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.145941    1.469490   14.207687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438973    3.682693   14.190233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733777    1.467689   14.204112    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016187    3.684282   14.203206    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291519    4.398129   16.355560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010674    2.187879   16.341575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713789    4.417522   16.280612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436025    2.183972   16.301893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728394    5.918771   14.198582    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014375    8.138118   14.199381    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294729    5.901359   14.209116    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577426    8.143316   14.191234    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577311    6.639130   16.285464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288208    8.853322   16.318162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007270    6.636634   16.319416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299081    1.459781   14.208462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577894    3.684775   14.195266    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151820    4.417027   16.274930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549424    2.211765   16.406960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157149    5.914720   14.190617    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441389    8.137080   14.188403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717532    8.865169   16.282339    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432891    6.639411   16.308656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146427    8.863827   16.275903    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295532    1.766528   19.659614    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123322    2.665813   18.107170    ( 0.0000,  0.0000,  0.0000)
  50 H      6.434505    2.411569   20.011375    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023113    4.589396   19.653890    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178585    4.513218   18.557128    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769820    3.947512   19.678761    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375396    4.839564   18.530787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731198    1.491228   20.121380    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670828    3.109276   20.141067    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351739    6.132624   19.664513    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358359    7.030213   18.550212    ( 0.0000,  0.0000,  0.0000)
  59 H      6.140406    6.810726   20.087527    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030291    8.991814   19.646309    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192125    8.931411   18.553503    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813379    8.411995   19.694052    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361113    9.314247   18.537698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685682    5.901539   20.069306    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636000    7.609981   20.077035    ( 0.0000,  0.0000,  0.0000)
  66 O      7.426929    2.591069   19.540730    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037661    4.546909   19.559520    ( 0.0000,  0.0000,  0.0000)
  68 O      1.353320    0.351113   19.549085    ( 0.0000,  0.0000,  0.0000)
  69 O      5.182818    2.310744   20.493690    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491136    6.981607   19.557675    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045679    8.912007   19.556156    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329563    4.792675   19.543496    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137048    6.761511   20.453223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:35  -4.57   +inf  -269.421190    3             
iter:   2  01:37:39  -5.64  -3.68  -269.419675    3             
iter:   3  01:38:44  -5.61  -3.95  -269.419132    3             
iter:   4  01:39:48  -5.69  -3.86  -269.418807    2             
iter:   5  01:40:53  -6.16  -4.20  -269.418685    3             
iter:   6  01:41:58  -6.52  -4.38  -269.418663    2             
iter:   7  01:43:02  -6.07  -4.60  -269.418793    2             
iter:   8  01:44:07  -7.53  -4.58  -269.418728    2             

Converged after 8 iterations.

Dipole moment: (46.191560, -7.242565, 0.458752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.911409
Potential:     +464.552736
External:        +0.000000
XC:            -124.774109
Entropy (-ST):   -0.524475
Local:          +10.976292
--------------------------
Free energy:   -269.680966
Extrapolated:  -269.418728

Fermi level: -1.95046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23005    0.23561
  0   296     -2.19585    0.23021
  0   297     -2.04416    0.17963
  0   298     -1.68432    0.01632

  1   295     -2.27279    0.24043
  1   296     -2.24879    0.23795
  1   297     -2.15534    0.22146
  1   298     -2.04135    0.17820



Forces in eV/Ang:
  0 Cu    0.00412   -0.00730    0.03204
  1 Cu    0.00158   -0.00156    0.05119
  2 Cu    0.00367   -0.00021    0.04672
  3 Cu   -0.00089    0.00176    0.04446
  4 Cu    0.00333   -0.01327   -0.02049
  5 Cu   -0.00874    0.00609    0.02473
  6 Cu   -0.01567   -0.02392   -0.01574
  7 Cu   -0.00208   -0.01304   -0.00886
  8 Cu   -0.02424    0.01923    0.03573
  9 Cu   -0.00384    0.00076   -0.00753
 10 Cu    0.00594    0.00635    0.00182
 11 Cu    0.01320   -0.00511    0.02177
 12 Cu    0.00460    0.00394    0.03626
 13 Cu   -0.00335   -0.00501    0.02071
 14 Cu    0.01250   -0.00233   -0.01225
 15 Cu   -0.00364    0.00543   -0.00423
 16 Cu   -0.00418    0.00225    0.05208
 17 Cu    0.00332   -0.00008    0.03852
 18 Cu    0.00273    0.00872    0.03021
 19 Cu   -0.01088    0.00163    0.04372
 20 Cu   -0.01226   -0.03425   -0.00293
 21 Cu   -0.00216   -0.01461   -0.00689
 22 Cu   -0.01534   -0.00451   -0.03457
 23 Cu   -0.00253    0.00259   -0.00881
 24 Cu    0.00532    0.00247   -0.00324
 25 Cu    0.00516   -0.01482    0.00723
 26 Cu    0.00078    0.00381   -0.00779
 27 Cu    0.00155    0.00109   -0.01191
 28 Cu    0.00455    0.01386   -0.00498
 29 Cu    0.00689   -0.00826   -0.00813
 30 Cu   -0.00551    0.00071    0.05146
 31 Cu    0.00083   -0.00104    0.04282
 32 Cu   -0.00341   -0.00224   -0.02848
 33 Cu   -0.00657   -0.02066   -0.04681
 34 Cu    0.01767    0.01689    0.03893
 35 Cu   -0.00347   -0.01414    0.02557
 36 Cu    0.00150   -0.00321    0.00088
 37 Cu   -0.02500    0.02361    0.19087
 38 Cu    0.00364    0.00361    0.04675
 39 Cu    0.00909    0.00201    0.05140
 40 Cu   -0.01129   -0.00984   -0.03727
 41 Cu    0.00560   -0.01188   -0.02860
 42 Cu    0.00323   -0.00849   -0.01859
 43 Cu    0.00003   -0.00306   -0.00446
 44 Cu   -0.00387    0.00744   -0.00786
 45 Cu    0.00166    0.00074   -0.01546
 46 Cu    0.00206    0.00175   -0.01190
 47 Cu   -0.00926    0.02011   -0.01071
 48 H    -0.17436    0.05254   -0.12888
 49 H     0.28596   -0.18118   -0.17469
 50 H     0.14965    0.08268   -0.15934
 51 H     0.00286    0.01108    0.00315
 52 H    -0.00684    0.01370   -0.00304
 53 H    -0.07108    0.06430   -0.02236
 54 H    -0.01829   -0.00962    0.00874
 55 H    -0.01395    0.00424    0.02253
 56 H     0.01928   -0.06181    0.03335
 57 H    -0.00268    0.02486    0.00555
 58 H     0.01045    0.01387    0.00132
 59 H    -0.03067    0.00685    0.01843
 60 H    -0.01575   -0.00993    0.00432
 61 H    -0.00906   -0.02439    0.00184
 62 H     0.01654    0.05311    0.01159
 63 H     0.00276    0.02248   -0.00349
 64 H    -0.01184   -0.00759   -0.00239
 65 H    -0.01867    0.00446   -0.00859
 66 O     0.11144   -0.02326   -0.08740
 67 O    -0.00439    0.05995   -0.00068
 68 O    -0.07059    0.09212   -0.00223
 69 O    -0.04602   -0.02221    0.08077
 70 O     0.02708    0.01806   -0.00071
 71 O    -0.01392   -0.05711   -0.00642
 72 O    -0.04904   -0.03194   -0.00218
 73 O    -0.01282   -0.00028    0.00596

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.145465    1.469851   14.208428    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438894    3.682676   14.190134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733872    1.467798   14.204163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016437    3.684211   14.203640    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291638    4.398188   16.356288    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010598    2.187755   16.341931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714017    4.417472   16.280374    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435930    2.184047   16.301801    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728396    5.918788   14.198441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014491    8.138126   14.199340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294789    5.901081   14.209299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577403    8.143395   14.191125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577286    6.639122   16.285246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288325    8.853550   16.318059    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007435    6.636421   16.319252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299457    1.460081   14.209179    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577831    3.684475   14.195731    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151846    4.416919   16.275017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.548890    2.212338   16.410985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157133    5.914637   14.190571    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441341    8.137218   14.188278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717556    8.865169   16.282053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432937    6.639378   16.308476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146243    8.864242   16.275688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292253    1.766867   19.656625    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130214    2.661591   18.106426    ( 0.0000,  0.0000,  0.0000)
  50 H      6.437068    2.412885   20.008012    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023139    4.589523   19.653903    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178456    4.513315   18.557083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768235    3.948500   19.678278    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375048    4.839452   18.530798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731100    1.491054   20.121438    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671327    3.108440   20.141283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351649    6.133115   19.664621    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358529    7.030562   18.550174    ( 0.0000,  0.0000,  0.0000)
  59 H      6.139879    6.810837   20.087770    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030150    8.991634   19.646364    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191981    8.930994   18.553550    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813689    8.412974   19.694230    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361234    9.314671   18.537547    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685551    5.901387   20.069232    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635694    7.610027   20.076846    ( 0.0000,  0.0000,  0.0000)
  66 O      7.427467    2.592107   19.537969    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037649    4.547857   19.559468    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351936    0.353227   19.549111    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181907    2.310114   20.495278    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491487    6.982197   19.557643    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045303    8.910957   19.556084    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329041    4.792502   19.543574    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136817    6.761535   20.453250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:04  -4.41   +inf  -269.431328    3             
iter:   2  01:47:09  -4.92  -3.44  -269.428711    3             
iter:   3  01:48:13  -5.48  -3.49  -269.426475    2             
iter:   4  01:49:18  -5.08  -3.91  -269.425703    3             
iter:   5  01:50:23  -6.34  -4.15  -269.425530    3             
iter:   6  01:51:28  -6.16  -4.28  -269.425501    2             
iter:   7  01:52:33  -6.06  -4.46  -269.425684    2             
iter:   8  01:53:37  -7.09  -4.50  -269.425602    2             
iter:   9  01:54:42  -6.33  -4.54  -269.425489    2             
iter:  10  01:55:47  -7.20  -4.85  -269.425491    2             
iter:  11  01:56:52  -8.14  -4.97  -269.425490    2             

Converged after 11 iterations.

Dipole moment: (46.222913, -7.100153, 0.458097) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.733214
Potential:     +464.410134
External:        +0.000000
XC:            -124.813052
Entropy (-ST):   -0.524505
Local:          +10.972894
--------------------------
Free energy:   -269.687742
Extrapolated:  -269.425490

Fermi level: -1.95077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23023    0.23559
  0   296     -2.19601    0.23018
  0   297     -2.04439    0.17958
  0   298     -1.68470    0.01633

  1   295     -2.27294    0.24041
  1   296     -2.24935    0.23798
  1   297     -2.15566    0.22146
  1   298     -2.04158    0.17815



Forces in eV/Ang:
  0 Cu    0.00333   -0.00725    0.03240
  1 Cu    0.00194   -0.00103    0.05121
  2 Cu    0.00386   -0.00028    0.04603
  3 Cu   -0.00151    0.00173    0.04401
  4 Cu    0.00437   -0.01314   -0.01870
  5 Cu   -0.00908    0.00701    0.02623
  6 Cu   -0.01606   -0.02418   -0.01338
  7 Cu   -0.00128   -0.01270   -0.00627
  8 Cu   -0.02223    0.01879    0.03488
  9 Cu   -0.00313   -0.00010   -0.00581
 10 Cu    0.00392    0.00627    0.00135
 11 Cu    0.01187   -0.00361    0.01889
 12 Cu    0.00376    0.00905    0.02856
 13 Cu   -0.00778   -0.00532    0.01566
 14 Cu    0.00914   -0.00094   -0.01457
 15 Cu   -0.00546    0.00611   -0.00441
 16 Cu   -0.00363    0.00201    0.05164
 17 Cu    0.00413   -0.00038    0.03784
 18 Cu    0.00218    0.00885    0.03022
 19 Cu   -0.01121    0.00136    0.04492
 20 Cu   -0.01353   -0.03454   -0.00118
 21 Cu   -0.00206   -0.01472   -0.00468
 22 Cu   -0.01674   -0.00523   -0.03337
 23 Cu   -0.00003    0.00190   -0.00808
 24 Cu    0.00659    0.00147   -0.00322
 25 Cu    0.00350   -0.01323    0.00669
 26 Cu   -0.00090    0.00411   -0.00637
 27 Cu    0.00127    0.00175   -0.01344
 28 Cu    0.00519    0.01043   -0.00637
 29 Cu    0.00734   -0.00699   -0.01063
 30 Cu   -0.00491    0.00115    0.05145
 31 Cu    0.00107   -0.00075    0.04165
 32 Cu   -0.00381   -0.00124   -0.02629
 33 Cu   -0.00710   -0.02172   -0.04526
 34 Cu    0.01736    0.01490    0.03600
 35 Cu   -0.00280   -0.01333    0.02543
 36 Cu    0.00348   -0.00317    0.00027
 37 Cu   -0.01497    0.01824    0.17421
 38 Cu    0.00366    0.00344    0.04512
 39 Cu    0.00863    0.00174    0.05088
 40 Cu   -0.01126   -0.00935   -0.03812
 41 Cu    0.00684   -0.01213   -0.02834
 42 Cu    0.00457   -0.00854   -0.01940
 43 Cu   -0.00062   -0.00386   -0.00277
 44 Cu   -0.00347    0.00925   -0.00628
 45 Cu    0.00036   -0.00069   -0.01717
 46 Cu    0.00194    0.00191   -0.01301
 47 Cu   -0.00886    0.01944   -0.01089
 48 H    -0.12265    0.00770   -0.11035
 49 H     0.27005   -0.16862   -0.16765
 50 H     0.12808    0.08180   -0.14635
 51 H     0.00373    0.01095    0.00378
 52 H    -0.00694    0.01532   -0.00264
 53 H    -0.06622    0.05578   -0.01874
 54 H    -0.01707   -0.00807    0.01026
 55 H    -0.01697    0.00349    0.02391
 56 H     0.00907   -0.05589    0.03380
 57 H    -0.00009    0.02339    0.00474
 58 H     0.01089    0.01368    0.00271
 59 H    -0.02866    0.00765    0.01782
 60 H    -0.01743   -0.00794    0.00421
 61 H    -0.00998   -0.02495   -0.00058
 62 H     0.01508    0.05508    0.01120
 63 H     0.00237    0.02353   -0.00154
 64 H    -0.01243   -0.00672   -0.00276
 65 H    -0.01881    0.00312   -0.00793
 66 O     0.09290    0.02202   -0.07827
 67 O    -0.00333    0.05414   -0.00154
 68 O    -0.06214    0.08218   -0.00861
 69 O    -0.01094   -0.02304    0.06703
 70 O     0.02133    0.01757   -0.00157
 71 O    -0.01121   -0.04843   -0.00416
 72 O    -0.03798   -0.01907   -0.00684
 73 O    -0.01777   -0.00050    0.00627

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.144905    1.470284   14.209304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438804    3.682657   14.190013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733979    1.467930   14.204218    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016734    3.684124   14.204151    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291767    4.398293   16.357113    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010487    2.187607   16.342341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714286    4.417415   16.280088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435806    2.184145   16.301702    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728398    5.918811   14.198269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014634    8.138138   14.199287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294863    5.900754   14.209504    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577377    8.143487   14.190992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577267    6.639119   16.284983    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288463    8.853827   16.317944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007629    6.636179   16.319051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299903    1.460441   14.210046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577756    3.684120   14.196305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151879    4.416792   16.275120    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.548312    2.212968   16.415665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157115    5.914537   14.190515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441279    8.137393   14.188131    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717581    8.865164   16.281706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432990    6.639347   16.308249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146021    8.864737   16.275441    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288466    1.767238   19.653082    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138413    2.656581   18.105477    ( 0.0000,  0.0000,  0.0000)
  50 H      6.439953    2.414522   20.004034    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023189    4.589686   19.653929    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178301    4.513461   18.557015    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766403    3.949765   19.677709    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374633    4.839329   18.530841    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730945    1.490872   20.121561    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671865    3.107394   20.141604    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351554    6.133727   19.664746    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358742    7.030984   18.550137    ( 0.0000,  0.0000,  0.0000)
  59 H      6.139244    6.810984   20.088071    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029940    8.991434   19.646435    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191794    8.930471   18.553585    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814057    8.414211   19.694451    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361378    9.315204   18.537377    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685375    5.901208   20.069139    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635311    7.610079   20.076620    ( 0.0000,  0.0000,  0.0000)
  66 O      7.428328    2.593216   19.534722    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037629    4.548989   19.559412    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350267    0.355729   19.549103    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181000    2.309392   20.497068    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491918    6.982874   19.557606    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044883    8.909728   19.555999    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328370    4.792277   19.543625    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136514    6.761554   20.453300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:35  -4.55   +inf  -269.437444    3             
iter:   2  01:59:39  -4.90  -3.40  -269.435429    3             
iter:   3  02:00:44  -5.39  -3.48  -269.433729    3             
iter:   4  02:01:49  -5.70  -3.77  -269.432962    3             
iter:   5  02:02:53  -6.13  -4.07  -269.432743    3             
iter:   6  02:03:58  -6.32  -4.18  -269.432762    2             
iter:   7  02:05:03  -6.61  -4.34  -269.432844    2             
iter:   8  02:06:08  -7.30  -4.38  -269.432796    2             
iter:   9  02:07:12  -6.63  -4.50  -269.432716    2             
iter:  10  02:08:17  -8.11  -4.80  -269.432726    2             

Converged after 10 iterations.

Dipole moment: (46.261518, -6.932163, 0.456793) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.577287
Potential:     +464.287318
External:        +0.000000
XC:            -124.856029
Entropy (-ST):   -0.524522
Local:          +10.975532
--------------------------
Free energy:   -269.694988
Extrapolated:  -269.432726

Fermi level: -1.95166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23113    0.23560
  0   296     -2.19681    0.23017
  0   297     -2.04517    0.17953
  0   298     -1.68559    0.01633

  1   295     -2.27371    0.24040
  1   296     -2.25054    0.23802
  1   297     -2.15647    0.22144
  1   298     -2.04238    0.17811



Forces in eV/Ang:
  0 Cu    0.00329   -0.00702    0.03196
  1 Cu    0.00206   -0.00089    0.05094
  2 Cu    0.00383    0.00002    0.04579
  3 Cu   -0.00163    0.00182    0.04392
  4 Cu    0.00502   -0.01319   -0.01771
  5 Cu   -0.00961    0.00802    0.02736
  6 Cu   -0.01605   -0.02446   -0.01158
  7 Cu   -0.00062   -0.01192   -0.00429
  8 Cu   -0.01906    0.01705    0.03080
  9 Cu   -0.00228    0.00005   -0.00511
 10 Cu    0.00270    0.00568    0.00103
 11 Cu    0.01072   -0.00360    0.01690
 12 Cu    0.00197    0.01228    0.02234
 13 Cu   -0.00987   -0.00522    0.01354
 14 Cu    0.00791   -0.00039   -0.01238
 15 Cu   -0.00567    0.00624   -0.00191
 16 Cu   -0.00360    0.00177    0.05142
 17 Cu    0.00407   -0.00043    0.03734
 18 Cu    0.00209    0.00867    0.02979
 19 Cu   -0.01116    0.00131    0.04465
 20 Cu   -0.01354   -0.03478   -0.00084
 21 Cu   -0.00174   -0.01539   -0.00356
 22 Cu   -0.01705   -0.00603   -0.03236
 23 Cu    0.00004    0.00204   -0.00698
 24 Cu    0.00649    0.00152   -0.00245
 25 Cu    0.00327   -0.01167    0.00541
 26 Cu   -0.00077    0.00360   -0.00540
 27 Cu    0.00235    0.00245   -0.01172
 28 Cu    0.00449    0.00924   -0.00454
 29 Cu    0.00629   -0.00491   -0.00949
 30 Cu   -0.00484    0.00131    0.05124
 31 Cu    0.00105   -0.00067    0.04144
 32 Cu   -0.00384   -0.00036   -0.02434
 33 Cu   -0.00763   -0.02228   -0.04394
 34 Cu    0.01523    0.01341    0.03397
 35 Cu   -0.00261   -0.01179    0.02513
 36 Cu    0.00389   -0.00247    0.00078
 37 Cu   -0.00654    0.01004    0.14335
 38 Cu    0.00369    0.00317    0.04473
 39 Cu    0.00864    0.00161    0.05028
 40 Cu   -0.01131   -0.00924   -0.03833
 41 Cu    0.00695   -0.01172   -0.02816
 42 Cu    0.00459   -0.00878   -0.01985
 43 Cu   -0.00039   -0.00373   -0.00185
 44 Cu   -0.00368    0.00976   -0.00456
 45 Cu   -0.00019   -0.00154   -0.01538
 46 Cu    0.00171    0.00282   -0.01228
 47 Cu   -0.00787    0.01704   -0.00827
 48 H    -0.06457   -0.05132   -0.09327
 49 H     0.25371   -0.15490   -0.15457
 50 H     0.11234    0.08116   -0.13726
 51 H     0.00398    0.01122    0.00471
 52 H    -0.00708    0.01715   -0.00133
 53 H    -0.06690    0.04189   -0.01478
 54 H    -0.01636   -0.00669    0.01081
 55 H    -0.01912    0.00322    0.02669
 56 H    -0.00123   -0.04959    0.03505
 57 H     0.00335    0.02128    0.00433
 58 H     0.01181    0.01401    0.00478
 59 H    -0.02754    0.00839    0.01784
 60 H    -0.01725   -0.00627    0.00411
 61 H    -0.01107   -0.02610   -0.00315
 62 H     0.01256    0.05693    0.01141
 63 H     0.00173    0.02557   -0.00002
 64 H    -0.01329   -0.00628   -0.00318
 65 H    -0.01929    0.00180   -0.00724
 66 O     0.04229    0.06561   -0.07341
 67 O    -0.00235    0.04981   -0.00410
 68 O    -0.05233    0.07148   -0.01146
 69 O     0.00767   -0.02200    0.05410
 70 O     0.01809    0.01904   -0.00369
 71 O    -0.01361   -0.04160   -0.00300
 72 O    -0.02678    0.00262   -0.01103
 73 O    -0.01693   -0.00009    0.00696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.144253    1.470801   14.210332    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438704    3.682639   14.189868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734095    1.468089   14.204277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017086    3.684016   14.204752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291900    4.398474   16.358035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010319    2.187430   16.342812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714600    4.417350   16.279750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435645    2.184273   16.301605    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728400    5.918842   14.198062    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014812    8.138155   14.199225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294954    5.900370   14.209734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577347    8.143596   14.190833    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577261    6.639127   16.284667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288626    8.854158   16.317818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007857    6.635913   16.318808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300427    1.460869   14.211094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577666    3.683703   14.197016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151926    4.416644   16.275244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547719    2.213633   16.421039    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157095    5.914416   14.190450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441195    8.137619   14.187964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717606    8.865150   16.281288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433051    6.639327   16.307963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145757    8.865322   16.275166    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284334    1.767326   19.648936    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148167    2.650647   18.104228    ( 0.0000,  0.0000,  0.0000)
  50 H      6.443215    2.416571   19.999307    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023270    4.589898   19.653976    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178110    4.513684   18.556928    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764243    3.951300   19.677051    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374138    4.839194   18.530929    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730704    1.490684   20.121791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672399    3.106106   20.142077    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351472    6.134475   19.664890    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359017    7.031498   18.550116    ( 0.0000,  0.0000,  0.0000)
  59 H      6.138475    6.811182   20.088450    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029641    8.991212   19.646528    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191544    8.929808   18.553592    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814486    8.415783   19.694730    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361543    9.315886   18.537195    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685136    5.900998   20.069022    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634825    7.610132   20.076351    ( 0.0000,  0.0000,  0.0000)
  66 O      7.429342    2.594655   19.530908    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037606    4.550344   19.559339    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348288    0.358664   19.549034    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180193    2.308555   20.499064    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492437    6.983670   19.557550    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044395    8.908301   19.555904    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327566    4.792096   19.543619    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136124    6.761570   20.453383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:13  -4.45   +inf  -269.444360    3             
iter:   2  02:11:18  -5.06  -3.45  -269.442340    3             
iter:   3  02:12:22  -5.40  -3.53  -269.441420    3             
iter:   4  02:13:27  -5.55  -3.71  -269.440433    3             
iter:   5  02:14:32  -6.06  -4.03  -269.440191    3             
iter:   6  02:15:36  -6.09  -4.13  -269.440220    2             
iter:   7  02:16:41  -6.52  -4.32  -269.440316    2             
iter:   8  02:17:46  -6.98  -4.34  -269.440250    2             
iter:   9  02:18:51  -6.49  -4.44  -269.440160    2             
iter:  10  02:19:55  -8.08  -4.73  -269.440168    2             

Converged after 10 iterations.

Dipole moment: (46.306218, -6.733995, 0.455419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.458408
Potential:     +464.200904
External:        +0.000000
XC:            -124.897187
Entropy (-ST):   -0.524530
Local:          +10.976789
--------------------------
Free energy:   -269.702434
Extrapolated:  -269.440168

Fermi level: -1.95264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23211    0.23560
  0   296     -2.19767    0.23015
  0   297     -2.04603    0.17947
  0   298     -1.68656    0.01633

  1   295     -2.27453    0.24039
  1   296     -2.25186    0.23806
  1   297     -2.15731    0.22141
  1   298     -2.04328    0.17807



Forces in eV/Ang:
  0 Cu    0.00331   -0.00683    0.03172
  1 Cu    0.00217   -0.00073    0.05086
  2 Cu    0.00380    0.00024    0.04581
  3 Cu   -0.00171    0.00194    0.04405
  4 Cu    0.00571   -0.01311   -0.01678
  5 Cu   -0.01022    0.00905    0.02836
  6 Cu   -0.01601   -0.02467   -0.00968
  7 Cu    0.00017   -0.01113   -0.00227
  8 Cu   -0.01548    0.01511    0.02562
  9 Cu   -0.00139    0.00032   -0.00473
 10 Cu    0.00141    0.00512    0.00029
 11 Cu    0.00946   -0.00365    0.01436
 12 Cu    0.00006    0.01527    0.01529
 13 Cu   -0.01173   -0.00478    0.01127
 14 Cu    0.00673   -0.00012   -0.00975
 15 Cu   -0.00589    0.00650    0.00113
 16 Cu   -0.00362    0.00157    0.05149
 17 Cu    0.00394   -0.00046    0.03712
 18 Cu    0.00203    0.00852    0.02962
 19 Cu   -0.01110    0.00125    0.04461
 20 Cu   -0.01356   -0.03515   -0.00066
 21 Cu   -0.00146   -0.01603   -0.00248
 22 Cu   -0.01732   -0.00685   -0.03132
 23 Cu    0.00002    0.00215   -0.00645
 24 Cu    0.00638    0.00160   -0.00228
 25 Cu    0.00309   -0.00992    0.00341
 26 Cu   -0.00062    0.00303   -0.00485
 27 Cu    0.00349    0.00311   -0.00974
 28 Cu    0.00369    0.00833   -0.00219
 29 Cu    0.00515   -0.00265   -0.00801
 30 Cu   -0.00482    0.00139    0.05129
 31 Cu    0.00102   -0.00060    0.04148
 32 Cu   -0.00391    0.00048   -0.02228
 33 Cu   -0.00820   -0.02270   -0.04249
 34 Cu    0.01275    0.01183    0.03137
 35 Cu   -0.00241   -0.00997    0.02452
 36 Cu    0.00403   -0.00194    0.00137
 37 Cu    0.00294    0.00067    0.10662
 38 Cu    0.00377    0.00294    0.04464
 39 Cu    0.00871    0.00146    0.05005
 40 Cu   -0.01135   -0.00927   -0.03865
 41 Cu    0.00704   -0.01137   -0.02809
 42 Cu    0.00462   -0.00892   -0.02050
 43 Cu   -0.00010   -0.00361   -0.00151
 44 Cu   -0.00395    0.01010   -0.00343
 45 Cu   -0.00059   -0.00214   -0.01302
 46 Cu    0.00141    0.00367   -0.01138
 47 Cu   -0.00689    0.01439   -0.00525
 48 H    -0.00738   -0.10473   -0.07404
 49 H     0.23373   -0.13804   -0.13903
 50 H     0.09353    0.07966   -0.12632
 51 H     0.00360    0.01165    0.00573
 52 H    -0.00722    0.01914    0.00010
 53 H    -0.06720    0.02575   -0.01024
 54 H    -0.01534   -0.00489    0.00809
 55 H    -0.01929    0.00374    0.03061
 56 H    -0.01122   -0.04244    0.03708
 57 H     0.00760    0.01817    0.00380
 58 H     0.01267    0.01431    0.00635
 59 H    -0.02626    0.00903    0.01784
 60 H    -0.01480   -0.00444    0.00382
 61 H    -0.01231   -0.02721   -0.00528
 62 H     0.00749    0.05603    0.01191
 63 H     0.00079    0.02789   -0.00070
 64 H    -0.01407   -0.00574   -0.00355
 65 H    -0.01961    0.00006   -0.00613
 66 O     0.00129    0.09975   -0.06550
 67 O    -0.00071    0.04420   -0.00656
 68 O    -0.03917    0.06298   -0.01262
 69 O     0.02483   -0.02160    0.04162
 70 O     0.01329    0.02165   -0.00479
 71 O    -0.01825   -0.03304   -0.00224
 72 O    -0.01342    0.02632   -0.01172
 73 O    -0.01647    0.00085    0.00733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.143504    1.471415   14.211523    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438597    3.682623   14.189693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734213    1.468280   14.204335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017501    3.683883   14.205450    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292027    4.398771   16.359037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010067    2.187218   16.343350    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714964    4.417281   16.279358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435438    2.184445   16.301530    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728401    5.918886   14.197814    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015034    8.138182   14.199150    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295065    5.899923   14.209981    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577313    8.143721   14.190644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577279    6.639155   16.284296    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288813    8.854554   16.317691    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008119    6.635631   16.318516    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301037    1.461376   14.212358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577559    3.683219   14.197899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151993    4.416475   16.275395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547165    2.214285   16.427076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157075    5.914268   14.190377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441084    8.137914   14.187779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717628    8.865120   16.280792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433121    6.639327   16.307605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145445    8.866007   16.274869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280153    1.766680   19.644167    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159732    2.643662   18.102560    ( 0.0000,  0.0000,  0.0000)
  50 H      6.446894    2.419147   19.993687    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023385    4.590181   19.654059    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177873    4.514025   18.556831    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761649    3.953059   19.676313    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373542    4.839048   18.531061    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730348    1.490498   20.122196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672861    3.104550   20.142770    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351437    6.135372   19.665056    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359379    7.032128   18.550128    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137536    6.811447   20.088936    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029245    8.990974   19.646646    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191207    8.928957   18.553553    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814960    8.417775   19.695088    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361726    9.316771   18.536995    ( 0.0000,  0.0000,  0.0000)
  64 H      4.684808    5.900749   20.068873    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634204    7.610178   20.076036    ( 0.0000,  0.0000,  0.0000)
  66 O      7.430283    2.596763   19.526462    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037586    4.551961   19.559225    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346006    0.362086   19.548879    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179622    2.307574   20.501259    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493037    6.984631   19.557462    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043783    8.906670   19.555799    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326681    4.792130   19.543532    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135623    6.761589   20.453512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:07  -4.36   +inf  -269.451668    3             
iter:   2  02:25:11  -5.12  -3.47  -269.449672    3             
iter:   3  02:26:16  -5.42  -3.54  -269.448946    3             
iter:   4  02:27:20  -5.50  -3.70  -269.447984    3             
iter:   5  02:28:25  -6.01  -3.99  -269.447721    3             
iter:   6  02:29:30  -5.99  -4.10  -269.447754    2             
iter:   7  02:30:34  -6.48  -4.30  -269.447852    2             
iter:   8  02:31:39  -6.88  -4.33  -269.447777    2             
iter:   9  02:32:44  -6.47  -4.43  -269.447686    2             
iter:  10  02:33:49  -7.91  -4.68  -269.447694    2             

Converged after 10 iterations.

Dipole moment: (46.353446, -6.502215, 0.454093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.326859
Potential:     +464.099880
External:        +0.000000
XC:            -124.935093
Entropy (-ST):   -0.524545
Local:          +10.976651
--------------------------
Free energy:   -269.709966
Extrapolated:  -269.447694

Fermi level: -1.95357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23305    0.23560
  0   296     -2.19849    0.23013
  0   297     -2.04683    0.17940
  0   298     -1.68748    0.01633

  1   295     -2.27525    0.24037
  1   296     -2.25319    0.23810
  1   297     -2.15811    0.22137
  1   298     -2.04412    0.17802



Forces in eV/Ang:
  0 Cu    0.00333   -0.00668    0.03148
  1 Cu    0.00227   -0.00057    0.05077
  2 Cu    0.00377    0.00046    0.04591
  3 Cu   -0.00177    0.00207    0.04427
  4 Cu    0.00650   -0.01295   -0.01581
  5 Cu   -0.01092    0.01011    0.02935
  6 Cu   -0.01589   -0.02485   -0.00753
  7 Cu    0.00110   -0.01031    0.00003
  8 Cu   -0.01121    0.01274    0.01927
  9 Cu   -0.00033    0.00073   -0.00433
 10 Cu    0.00000    0.00449   -0.00057
 11 Cu    0.00793   -0.00362    0.01148
 12 Cu   -0.00203    0.01816    0.00636
 13 Cu   -0.01336   -0.00406    0.00796
 14 Cu    0.00557    0.00018   -0.00772
 15 Cu   -0.00587    0.00676    0.00398
 16 Cu   -0.00366    0.00138    0.05157
 17 Cu    0.00375   -0.00048    0.03697
 18 Cu    0.00197    0.00839    0.02946
 19 Cu   -0.01103    0.00120    0.04466
 20 Cu   -0.01356   -0.03557   -0.00063
 21 Cu   -0.00117   -0.01671   -0.00138
 22 Cu   -0.01756   -0.00778   -0.03016
 23 Cu   -0.00001    0.00229   -0.00598
 24 Cu    0.00618    0.00167   -0.00224
 25 Cu    0.00290   -0.00778    0.00101
 26 Cu   -0.00044    0.00231   -0.00438
 27 Cu    0.00463    0.00370   -0.00839
 28 Cu    0.00264    0.00729   -0.00007
 29 Cu    0.00391   -0.00014   -0.00708
 30 Cu   -0.00481    0.00142    0.05136
 31 Cu    0.00097   -0.00053    0.04159
 32 Cu   -0.00403    0.00140   -0.02002
 33 Cu   -0.00891   -0.02306   -0.04096
 34 Cu    0.00968    0.00995    0.02814
 35 Cu   -0.00219   -0.00762    0.02346
 36 Cu    0.00399   -0.00124    0.00131
 37 Cu    0.01343   -0.00990    0.06342
 38 Cu    0.00386    0.00271    0.04462
 39 Cu    0.00881    0.00130    0.04988
 40 Cu   -0.01137   -0.00936   -0.03908
 41 Cu    0.00709   -0.01099   -0.02812
 42 Cu    0.00462   -0.00904   -0.02140
 43 Cu    0.00023   -0.00342   -0.00134
 44 Cu   -0.00421    0.01024   -0.00248
 45 Cu   -0.00089   -0.00265   -0.01107
 46 Cu    0.00114    0.00452   -0.01123
 47 Cu   -0.00580    0.01131   -0.00254
 48 H     0.03010   -0.12441   -0.05633
 49 H     0.20930   -0.11713   -0.11920
 50 H     0.06926    0.07725   -0.11279
 51 H     0.00248    0.01242    0.00668
 52 H    -0.00717    0.02115    0.00051
 53 H    -0.06329    0.01414   -0.00599
 54 H    -0.01376   -0.00226    0.00107
 55 H    -0.01670    0.00515    0.03609
 56 H    -0.01880   -0.03629    0.04108
 57 H     0.01214    0.01499    0.00300
 58 H     0.01327    0.01470    0.00623
 59 H    -0.02477    0.00958    0.01775
 60 H    -0.01049   -0.00237    0.00337
 61 H    -0.01391   -0.02818   -0.00633
 62 H    -0.00074    0.05183    0.01271
 63 H    -0.00040    0.03053   -0.00496
 64 H    -0.01457   -0.00502   -0.00374
 65 H    -0.01973   -0.00200   -0.00447
 66 O    -0.00458    0.09305   -0.05501
 67 O     0.00136    0.03693   -0.00686
 68 O    -0.02461    0.05863   -0.01048
 69 O     0.03355   -0.02001    0.03373
 70 O     0.00823    0.02411   -0.00303
 71 O    -0.02385   -0.02295   -0.00206
 72 O    -0.00336    0.04406   -0.00652
 73 O    -0.01628    0.00201    0.00728

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  Cu|  
 |   H|    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     1.142671    1.472130   14.212864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438490    3.682613   14.189484    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734327    1.468507   14.204387    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017980    3.683719   14.206243    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292130    4.399230   16.360070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009701    2.186972   16.343944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715378    4.417209   16.278915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435175    2.184672   16.301500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728403    5.918947   14.197518    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015307    8.138220   14.199059    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295201    5.899417   14.210231    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577276    8.143864   14.190420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577336    6.639212   16.283864    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289023    8.855016   16.317577    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008413    6.635350   16.318173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301724    1.461964   14.213856    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577433    3.682673   14.198981    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152087    4.416291   16.275572    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546737    2.214839   16.433577    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157058    5.914091   14.190293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440937    8.138295   14.187577    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717642    8.865067   16.280216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433200    6.639362   16.307161    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145085    8.866787   16.274566    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276222    1.764987   19.638829    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173211    2.635612   18.100370    ( 0.0000,  0.0000,  0.0000)
  50 H      6.450952    2.422346   19.987103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023528    4.590558   19.654196    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177579    4.514531   18.556729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758554    3.954974   19.675515    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372838    4.838904   18.531189    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729871    1.490335   20.122870    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673171    3.102713   20.143774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351499    6.136413   19.665245    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359849    7.032893   18.550183    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136401    6.811796   20.089555    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028765    8.990729   19.646792    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190753    8.927871   18.553452    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815420    8.420226   19.695550    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361916    9.317920   18.536741    ( 0.0000,  0.0000,  0.0000)
  64 H      4.684363    5.900461   20.068686    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633420    7.610200   20.075680    ( 0.0000,  0.0000,  0.0000)
  66 O      7.431112    2.599624   19.521399    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037586    4.553846   19.559058    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343490    0.366042   19.548637    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179392    2.306430   20.503652    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493696    6.985807   19.557350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042975    8.904872   19.555683    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325779    4.792560   19.543392    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134989    6.761623   20.453700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:48  -4.29   +inf  -269.458387    3             
iter:   2  02:36:53  -5.20  -3.51  -269.456650    3             
iter:   3  02:37:57  -5.49  -3.56  -269.456123    3             
iter:   4  02:39:02  -5.47  -3.70  -269.455275    3             
iter:   5  02:40:07  -5.95  -3.96  -269.454993    3             
iter:   6  02:41:12  -5.92  -4.09  -269.455029    2             
iter:   7  02:42:16  -6.43  -4.29  -269.455124    1             
iter:   8  02:43:21  -6.82  -4.34  -269.455045    2             
iter:   9  02:44:26  -6.50  -4.44  -269.454958    2             
iter:  10  02:45:31  -7.62  -4.62  -269.454963    2             

Converged after 10 iterations.

Dipole moment: (46.401752, -6.236430, 0.452742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.236379
Potential:     +464.026522
External:        +0.000000
XC:            -124.958466
Entropy (-ST):   -0.524561
Local:          +10.975640
--------------------------
Free energy:   -269.717244
Extrapolated:  -269.454963

Fermi level: -1.95454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23401    0.23560
  0   296     -2.19932    0.23010
  0   297     -2.04765    0.17933
  0   298     -1.68840    0.01632

  1   295     -2.27593    0.24034
  1   296     -2.25460    0.23815
  1   297     -2.15893    0.22133
  1   298     -2.04499    0.17797



Forces in eV/Ang:
  0 Cu    0.00336   -0.00648    0.03121
  1 Cu    0.00241   -0.00040    0.05066
  2 Cu    0.00371    0.00072    0.04600
  3 Cu   -0.00183    0.00220    0.04452
  4 Cu    0.00739   -0.01273   -0.01482
  5 Cu   -0.01170    0.01129    0.03029
  6 Cu   -0.01567   -0.02505   -0.00506
  7 Cu    0.00221   -0.00935    0.00258
  8 Cu   -0.00609    0.00979    0.01159
  9 Cu    0.00097    0.00130   -0.00387
 10 Cu   -0.00152    0.00373   -0.00139
 11 Cu    0.00599   -0.00342    0.00824
 12 Cu   -0.00414    0.02059   -0.00364
 13 Cu   -0.01463   -0.00303    0.00384
 14 Cu    0.00436    0.00067   -0.00607
 15 Cu   -0.00547    0.00687    0.00677
 16 Cu   -0.00370    0.00116    0.05164
 17 Cu    0.00351   -0.00049    0.03679
 18 Cu    0.00191    0.00823    0.02930
 19 Cu   -0.01089    0.00114    0.04469
 20 Cu   -0.01353   -0.03602   -0.00068
 21 Cu   -0.00085   -0.01749   -0.00010
 22 Cu   -0.01777   -0.00890   -0.02875
 23 Cu   -0.00001    0.00241   -0.00531
 24 Cu    0.00581    0.00172   -0.00211
 25 Cu    0.00262   -0.00520   -0.00162
 26 Cu   -0.00024    0.00140   -0.00382
 27 Cu    0.00563    0.00425   -0.00736
 28 Cu    0.00128    0.00594    0.00201
 29 Cu    0.00255    0.00261   -0.00655
 30 Cu   -0.00479    0.00145    0.05142
 31 Cu    0.00089   -0.00045    0.04169
 32 Cu   -0.00422    0.00243   -0.01752
 33 Cu   -0.00978   -0.02337   -0.03924
 34 Cu    0.00588    0.00760    0.02395
 35 Cu   -0.00192   -0.00465    0.02163
 36 Cu    0.00379   -0.00039    0.00129
 37 Cu    0.02461   -0.02137    0.01375
 38 Cu    0.00393    0.00244    0.04460
 39 Cu    0.00893    0.00113    0.04971
 40 Cu   -0.01139   -0.00948   -0.03957
 41 Cu    0.00712   -0.01053   -0.02814
 42 Cu    0.00459   -0.00916   -0.02239
 43 Cu    0.00064   -0.00308   -0.00123
 44 Cu   -0.00437    0.01015   -0.00153
 45 Cu   -0.00109   -0.00305   -0.00939
 46 Cu    0.00098    0.00527   -0.01149
 47 Cu   -0.00444    0.00770    0.00030
 48 H     0.03759   -0.09457   -0.04205
 49 H     0.18011   -0.09176   -0.09417
 50 H     0.03898    0.07345   -0.09648
 51 H     0.00110    0.01380    0.00733
 52 H    -0.00680    0.02309   -0.00072
 53 H    -0.05107    0.01402   -0.00292
 54 H    -0.01149    0.00162   -0.00828
 55 H    -0.01115    0.00674    0.04285
 56 H    -0.02226   -0.03257    0.04773
 57 H     0.01605    0.01333    0.00175
 58 H     0.01344    0.01534    0.00425
 59 H    -0.02284    0.01007    0.01735
 60 H    -0.00663    0.00008    0.00279
 61 H    -0.01613   -0.02891   -0.00564
 62 H    -0.01094    0.04625    0.01332
 63 H    -0.00169    0.03319   -0.01185
 64 H    -0.01459   -0.00395   -0.00365
 65 H    -0.01973   -0.00412   -0.00228
 66 O     0.03524    0.03091   -0.04358
 67 O     0.00311    0.02835   -0.00421
 68 O    -0.01172    0.05620   -0.00609
 69 O     0.03038   -0.01458    0.01973
 70 O     0.00473    0.02486    0.00152
 71 O    -0.02677   -0.01236   -0.00336
 72 O    -0.00253    0.04818    0.00254
 73 O    -0.01660    0.00289    0.00667

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Cu    Cu H  Cu|  
 |   H|    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     1.141784    1.472938   14.214311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438393    3.682615   14.189239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734422    1.468768   14.204425    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018516    3.683522   14.207116    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292189    4.399898   16.361054    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009191    2.186697   16.344570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715835    4.417142   16.278420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434854    2.184966   16.301543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728404    5.919030   14.197172    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015639    8.138275   14.198948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295361    5.898864   14.210462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577237    8.144018   14.190161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577448    6.639310   16.283367    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289245    8.855541   16.317491    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008731    6.635096   16.317769    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302467    1.462625   14.215590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577288    3.682082   14.200276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152213    4.416099   16.275771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546559    2.215176   16.440177    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157048    5.913884   14.190198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440746    8.138774   14.187364    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717646    8.864984   16.279553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433287    6.639446   16.306607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144681    8.867643   16.274275    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272655    1.762360   19.633013    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188563    2.626604   18.097552    ( 0.0000,  0.0000,  0.0000)
  50 H      6.455268    2.426251   19.979550    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023688    4.591066   19.654403    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177219    4.515256   18.556614    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754973    3.957052   19.674681    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372024    4.838787   18.531228    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729299    1.490226   20.123945    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673268    3.100572   20.145226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351714    6.137596   19.665449    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360451    7.033817   18.550274    ( 0.0000,  0.0000,  0.0000)
  59 H      6.135048    6.812246   20.090335    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028224    8.990492   19.646965    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190139    8.926502   18.553291    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815769    8.423149   19.696142    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362097    9.319399   18.536363    ( 0.0000,  0.0000,  0.0000)
  64 H      4.683779    5.900135   20.068460    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632442    7.610178   20.075299    ( 0.0000,  0.0000,  0.0000)
  66 O      7.432241    2.602770   19.515806    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037621    4.555986   19.558853    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340839    0.370580   19.548336    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179500    2.305147   20.506184    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494397    6.987236   19.557254    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041906    8.902967   19.555537    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324858    4.793478   19.543278    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134192    6.761685   20.453951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:36  -4.22   +inf  -269.464258    3             
iter:   2  02:49:41  -5.27  -3.54  -269.462768    3             
iter:   3  02:50:45  -5.55  -3.58  -269.462367    2             
iter:   4  02:51:50  -5.40  -3.69  -269.461623    3             
iter:   5  02:52:55  -5.91  -3.94  -269.461308    3             
iter:   6  02:53:59  -5.87  -4.08  -269.461353    3             
iter:   7  02:55:04  -6.39  -4.27  -269.461438    2             
iter:   8  02:56:09  -6.77  -4.35  -269.461358    2             
iter:   9  02:57:14  -6.60  -4.45  -269.461278    2             
iter:  10  02:58:18  -7.31  -4.55  -269.461277    2             
iter:  11  02:59:23  -7.87  -4.81  -269.461274    2             

Converged after 11 iterations.

Dipole moment: (46.455730, -5.937916, 0.452155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.164658
Potential:     +463.963657
External:        +0.000000
XC:            -124.970750
Entropy (-ST):   -0.524583
Local:          +10.972769
--------------------------
Free energy:   -269.723565
Extrapolated:  -269.461274

Fermi level: -1.95503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23438    0.23558
  0   296     -2.19966    0.23007
  0   297     -2.04799    0.17925
  0   298     -1.68882    0.01631

  1   295     -2.27602    0.24030
  1   296     -2.25554    0.23820
  1   297     -2.15920    0.22128
  1   298     -2.04537    0.17791



Forces in eV/Ang:
  0 Cu    0.00335   -0.00681    0.03093
  1 Cu    0.00261   -0.00029    0.05060
  2 Cu    0.00362    0.00045    0.04612
  3 Cu   -0.00195    0.00225    0.04487
  4 Cu    0.00827   -0.01222   -0.01386
  5 Cu   -0.01277    0.01236    0.03090
  6 Cu   -0.01515   -0.02501   -0.00256
  7 Cu    0.00362   -0.00848    0.00508
  8 Cu   -0.00059    0.00678    0.00294
  9 Cu    0.00240    0.00188   -0.00392
 10 Cu   -0.00306    0.00333   -0.00249
 11 Cu    0.00364   -0.00294    0.00415
 12 Cu   -0.00560    0.02166   -0.01501
 13 Cu   -0.01494   -0.00156   -0.00279
 14 Cu    0.00308    0.00123   -0.00751
 15 Cu   -0.00471    0.00678    0.00689
 16 Cu   -0.00361    0.00145    0.05179
 17 Cu    0.00327   -0.00044    0.03667
 18 Cu    0.00179    0.00857    0.02920
 19 Cu   -0.01068    0.00112    0.04469
 20 Cu   -0.01325   -0.03666   -0.00138
 21 Cu   -0.00044   -0.01819    0.00075
 22 Cu   -0.01784   -0.00999   -0.02753
 23 Cu    0.00021    0.00219   -0.00538
 24 Cu    0.00551    0.00185   -0.00270
 25 Cu    0.00246   -0.00258   -0.00508
 26 Cu   -0.00005    0.00044   -0.00408
 27 Cu    0.00619    0.00459   -0.00908
 28 Cu   -0.00012    0.00450    0.00228
 29 Cu    0.00147    0.00521   -0.00854
 30 Cu   -0.00468    0.00096    0.05145
 31 Cu    0.00081   -0.00036    0.04181
 32 Cu   -0.00443    0.00337   -0.01515
 33 Cu   -0.01090   -0.02331   -0.03749
 34 Cu    0.00174    0.00504    0.01848
 35 Cu   -0.00145   -0.00110    0.01818
 36 Cu    0.00319    0.00006    0.00006
 37 Cu    0.03558   -0.03208   -0.03714
 38 Cu    0.00395    0.00272    0.04474
 39 Cu    0.00895    0.00097    0.04955
 40 Cu   -0.01156   -0.00985   -0.04061
 41 Cu    0.00707   -0.01024   -0.02891
 42 Cu    0.00434   -0.00914   -0.02393
 43 Cu    0.00081   -0.00285   -0.00227
 44 Cu   -0.00461    0.00986   -0.00173
 45 Cu   -0.00118   -0.00283   -0.01060
 46 Cu    0.00095    0.00548   -0.01421
 47 Cu   -0.00302    0.00453    0.00135
 48 H     0.02918   -0.03274   -0.02541
 49 H     0.14514   -0.06181   -0.06722
 50 H     0.00546    0.06574   -0.07696
 51 H     0.00047    0.01579    0.00720
 52 H    -0.00594    0.02466   -0.00318
 53 H    -0.02771    0.02562   -0.00091
 54 H    -0.00833    0.00706   -0.01519
 55 H    -0.00378    0.00545    0.04807
 56 H    -0.02309   -0.02784    0.05464
 57 H     0.01836    0.01411   -0.00026
 58 H     0.01292    0.01590    0.00151
 59 H    -0.01973    0.01044    0.01584
 60 H    -0.00642    0.00305    0.00175
 61 H    -0.01889   -0.02866   -0.00354
 62 H    -0.01995    0.04211    0.01223
 63 H    -0.00299    0.03453   -0.01749
 64 H    -0.01377   -0.00229   -0.00341
 65 H    -0.01951   -0.00597    0.00026
 66 O     0.10837   -0.06163   -0.02822
 67 O     0.00394    0.01786    0.00132
 68 O     0.00026    0.04734   -0.00443
 69 O     0.02792   -0.00473    0.00610
 70 O     0.00193    0.02160    0.00838
 71 O    -0.02181   -0.00124   -0.00483
 72 O    -0.01058    0.03575    0.00969
 73 O    -0.02054    0.00242    0.00502

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Cu    Cu H  Cu|  
 |   H|    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     1.140890    1.473826   14.215793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438325    3.682641   14.188947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734481    1.469069   14.204432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019095    3.683290   14.208039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292180    4.400824   16.361858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008502    2.186403   16.345162    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716331    4.417089   16.277838    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434476    2.185340   16.301670    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728407    5.919139   14.196762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016035    8.138351   14.198807    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295551    5.898280   14.210633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577197    8.144177   14.189853    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577633    6.639463   16.282763    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289466    8.856122   16.317434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009066    6.634904   16.317266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303232    1.463346   14.217544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577126    3.681477   14.201789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152376    4.415907   16.275974    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546802    2.215133   16.446338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157048    5.913642   14.190077    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440501    8.139371   14.187130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717636    8.864868   16.278767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433386    6.639594   16.305886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144240    8.868555   16.274001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269426    1.759341   19.626870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205679    2.616837   18.094016    ( 0.0000,  0.0000,  0.0000)
  50 H      6.459621    2.430936   19.971070    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023855    4.591759   19.654696    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176790    4.516272   18.556460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751065    3.959442   19.673834    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371112    4.838756   18.531085    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728684    1.490177   20.125584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673095    3.098102   20.147321    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352146    6.138952   19.665650    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361207    7.034931   18.550381    ( 0.0000,  0.0000,  0.0000)
  59 H      6.133462    6.812820   20.091300    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027606    8.990294   19.647158    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189301    8.924793   18.553087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815882    8.426578   19.696880    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362244    9.321290   18.535776    ( 0.0000,  0.0000,  0.0000)
  64 H      4.683032    5.899782   20.068192    ( 0.0000,  0.0000,  0.0000)
  65 H      4.631233    7.610084   20.074920    ( 0.0000,  0.0000,  0.0000)
  66 O      7.434639    2.605186   19.509842    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037704    4.558333   19.558664    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338182    0.375692   19.547983    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179951    2.303807   20.508776    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495120    6.988924   19.557257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040578    8.901048   19.555335    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323814    4.794825   19.543278    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133152    6.761775   20.454261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:28  -4.13   +inf  -269.472631    3             
iter:   2  03:03:33  -4.75  -3.32  -269.470050    3             
iter:   3  03:04:38  -5.36  -3.38  -269.467364    2             
iter:   4  03:05:42  -5.33  -3.70  -269.466637    3             
iter:   5  03:06:47  -5.87  -3.92  -269.466330    3             
iter:   6  03:07:52  -5.88  -4.02  -269.466336    3             
iter:   7  03:08:56  -6.19  -4.24  -269.466463    2             
iter:   8  03:10:01  -6.91  -4.35  -269.466382    2             
iter:   9  03:11:06  -6.40  -4.43  -269.466273    2             
iter:  10  03:12:10  -7.29  -4.71  -269.466271    2             
iter:  11  03:13:15  -7.72  -4.82  -269.466265    2             

Converged after 11 iterations.

Dipole moment: (46.526390, -5.612319, 0.450978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.138780
Potential:     +463.940227
External:        +0.000000
XC:            -124.978257
Entropy (-ST):   -0.524604
Local:          +10.972846
--------------------------
Free energy:   -269.728567
Extrapolated:  -269.466265

Fermi level: -1.95593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23530    0.23558
  0   296     -2.20036    0.23004
  0   297     -2.04869    0.17915
  0   298     -1.68964    0.01630

  1   295     -2.27649    0.24026
  1   296     -2.25696    0.23826
  1   297     -2.15987    0.22122
  1   298     -2.04620    0.17788



Forces in eV/Ang:
  0 Cu    0.00332   -0.00709    0.03057
  1 Cu    0.00277   -0.00019    0.05055
  2 Cu    0.00359    0.00028    0.04627
  3 Cu   -0.00205    0.00227    0.04522
  4 Cu    0.00932   -0.01188   -0.01271
  5 Cu   -0.01388    0.01354    0.03160
  6 Cu   -0.01442   -0.02521    0.00095
  7 Cu    0.00524   -0.00737    0.00824
  8 Cu    0.00550    0.00302   -0.00668
  9 Cu    0.00353    0.00226   -0.00302
 10 Cu   -0.00457    0.00269   -0.00269
 11 Cu    0.00129   -0.00264    0.00016
 12 Cu   -0.00670    0.02069   -0.02457
 13 Cu   -0.01459    0.00016   -0.00738
 14 Cu    0.00137    0.00177   -0.00565
 15 Cu   -0.00271    0.00624    0.00889
 16 Cu   -0.00362    0.00174    0.05192
 17 Cu    0.00299   -0.00034    0.03640
 18 Cu    0.00167    0.00890    0.02898
 19 Cu   -0.01056    0.00112    0.04463
 20 Cu   -0.01300   -0.03714   -0.00201
 21 Cu    0.00007   -0.01905    0.00175
 22 Cu   -0.01792   -0.01143   -0.02595
 23 Cu    0.00031    0.00213   -0.00455
 24 Cu    0.00489    0.00233   -0.00251
 25 Cu    0.00229    0.00048   -0.00796
 26 Cu    0.00027   -0.00010   -0.00335
 27 Cu    0.00673    0.00520   -0.00799
 28 Cu   -0.00204    0.00259    0.00432
 29 Cu    0.00001    0.00827   -0.00776
 30 Cu   -0.00463    0.00052    0.05157
 31 Cu    0.00074   -0.00033    0.04209
 32 Cu   -0.00484    0.00462   -0.01188
 33 Cu   -0.01234   -0.02336   -0.03500
 34 Cu   -0.00290    0.00198    0.01173
 35 Cu   -0.00090    0.00260    0.01344
 36 Cu    0.00281    0.00085    0.00051
 37 Cu    0.04477   -0.04181   -0.09550
 38 Cu    0.00406    0.00297    0.04482
 39 Cu    0.00910    0.00085    0.04921
 40 Cu   -0.01167   -0.01006   -0.04158
 41 Cu    0.00698   -0.00966   -0.02950
 42 Cu    0.00404   -0.00917   -0.02559
 43 Cu    0.00101   -0.00247   -0.00242
 44 Cu   -0.00474    0.00927   -0.00100
 45 Cu   -0.00138   -0.00214   -0.00857
 46 Cu    0.00085    0.00576   -0.01395
 47 Cu   -0.00065    0.00012    0.00447
 48 H     0.03362    0.00539   -0.00466
 49 H     0.10983   -0.03059   -0.03692
 50 H    -0.01281    0.05391   -0.06216
 51 H     0.00119    0.01852    0.00679
 52 H    -0.00505    0.02607   -0.00433
 53 H    -0.00193    0.04011    0.00079
 54 H    -0.00518    0.01326   -0.01258
 55 H     0.00371   -0.00037    0.05105
 56 H    -0.02404   -0.01967    0.06045
 57 H     0.01853    0.01858   -0.00198
 58 H     0.01238    0.01719    0.00180
 59 H    -0.01684    0.01078    0.01420
 60 H    -0.01182    0.00643    0.00053
 61 H    -0.02217   -0.02808   -0.00157
 62 H    -0.02447    0.04451    0.00949
 63 H    -0.00408    0.03532   -0.01729
 64 H    -0.01299   -0.00089   -0.00312
 65 H    -0.02004   -0.00650    0.00264
 66 O     0.13231   -0.11757   -0.01598
 67 O     0.00128    0.00790    0.00520
 68 O     0.00887    0.02481   -0.00616
 69 O     0.02307    0.00982    0.00580
 70 O     0.00269    0.01576    0.01085
 71 O    -0.01110    0.00773   -0.00624
 72 O    -0.02236    0.02135    0.00509
 73 O    -0.02043    0.00141    0.00390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Cu    Cu H  Cu|  
 |   H|    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     1.140070    1.474765   14.217186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438308    3.682699   14.188608    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734474    1.469412   14.204401    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019697    3.683017   14.208967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292075    4.402056   16.362309    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007595    2.186110   16.345650    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716847    4.417063   16.277162    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434060    2.185808   16.301924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728416    5.919281   14.196281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016506    8.138463   14.198625    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295777    5.897698   14.210688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577161    8.144337   14.189493    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577920    6.639693   16.282033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289657    8.856738   16.317434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009404    6.634833   16.316640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303956    1.464100   14.219680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576950    3.680909   14.203506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152586    4.415730   16.276176    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547712    2.214468   16.451116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157062    5.913362   14.189918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440184    8.140109   14.186878    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717606    8.864719   16.277844    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433498    6.639831   16.304951    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143789    8.869469   16.273786    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266695    1.756402   19.620696    ( 0.0000,  0.0000,  0.0000)
  49 H      7.224406    2.606633   18.089665    ( 0.0000,  0.0000,  0.0000)
  50 H      6.463905    2.436455   19.961659    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024035    4.592736   19.655092    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176282    4.517686   18.556244    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747101    3.962418   19.673002    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370116    4.838914   18.530761    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728110    1.490134   20.128010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672554    3.095317   20.150344    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352860    6.140579   19.665823    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362150    7.036301   18.550521    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131613    6.813556   20.092489    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026807    8.990183   19.647361    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188130    8.922656   18.552863    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815633    8.430668   19.697762    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362325    9.323711   18.534935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.682087    5.899413   20.067880    ( 0.0000,  0.0000,  0.0000)
  65 H      4.629719    7.609895   20.074581    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439065    2.605872   19.503715    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037802    4.560826   19.558548    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335668    0.381166   19.547536    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180706    2.302605   20.511518    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495890    6.990846   19.557421    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039078    8.899226   19.555035    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322425    4.796483   19.543354    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131803    6.761887   20.454632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:16  -4.09   +inf  -269.478099    3             
iter:   2  03:16:21  -4.64  -3.27  -269.475089    3             
iter:   3  03:17:25  -5.29  -3.33  -269.471384    2             
iter:   4  03:18:30  -5.21  -3.68  -269.470550    3             
iter:   5  03:19:35  -5.93  -3.91  -269.470238    3             
iter:   6  03:20:39  -5.80  -4.00  -269.470275    3             
iter:   7  03:21:44  -6.18  -4.21  -269.470400    2             
iter:   8  03:22:49  -6.82  -4.35  -269.470301    2             
iter:   9  03:23:53  -6.39  -4.42  -269.470180    1             
iter:  10  03:24:58  -7.16  -4.69  -269.470173    2             
iter:  11  03:26:03  -7.61  -4.79  -269.470167    2             

Converged after 11 iterations.

Dipole moment: (46.618000, -5.268858, 0.449589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.049518
Potential:     +463.871186
External:        +0.000000
XC:            -125.003304
Entropy (-ST):   -0.524618
Local:          +10.973778
--------------------------
Free energy:   -269.732477
Extrapolated:  -269.470167

Fermi level: -1.95706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23651    0.23559
  0   296     -2.20126    0.22999
  0   297     -2.04958    0.17902
  0   298     -1.69064    0.01628

  1   295     -2.27715    0.24022
  1   296     -2.25859    0.23832
  1   297     -2.16070    0.22114
  1   298     -2.04732    0.17787



Forces in eV/Ang:
  0 Cu    0.00326   -0.00721    0.03016
  1 Cu    0.00292   -0.00007    0.05052
  2 Cu    0.00362    0.00031    0.04638
  3 Cu   -0.00214    0.00229    0.04553
  4 Cu    0.01050   -0.01170   -0.01181
  5 Cu   -0.01491    0.01481    0.03190
  6 Cu   -0.01361   -0.02559    0.00467
  7 Cu    0.00696   -0.00601    0.01154
  8 Cu    0.01173   -0.00129   -0.01714
  9 Cu    0.00434    0.00266   -0.00206
 10 Cu   -0.00580    0.00170   -0.00306
 11 Cu   -0.00116   -0.00215   -0.00434
 12 Cu   -0.00649    0.01658   -0.03169
 13 Cu   -0.01204    0.00241   -0.01042
 14 Cu   -0.00064    0.00259   -0.00233
 15 Cu    0.00038    0.00529    0.01080
 16 Cu   -0.00366    0.00178    0.05203
 17 Cu    0.00269   -0.00023    0.03607
 18 Cu    0.00154    0.00908    0.02864
 19 Cu   -0.01049    0.00111    0.04452
 20 Cu   -0.01283   -0.03741   -0.00276
 21 Cu    0.00052   -0.02010    0.00259
 22 Cu   -0.01797   -0.01325   -0.02445
 23 Cu    0.00045    0.00235   -0.00373
 24 Cu    0.00372    0.00281   -0.00240
 25 Cu    0.00188    0.00398   -0.01077
 26 Cu    0.00060   -0.00030   -0.00236
 27 Cu    0.00712    0.00575   -0.00559
 28 Cu   -0.00417    0.00011    0.00651
 29 Cu   -0.00159    0.01132   -0.00616
 30 Cu   -0.00460    0.00025    0.05168
 31 Cu    0.00067   -0.00032    0.04244
 32 Cu   -0.00546    0.00609   -0.00852
 33 Cu   -0.01391   -0.02337   -0.03256
 34 Cu   -0.00772   -0.00152    0.00318
 35 Cu   -0.00016    0.00630    0.00693
 36 Cu    0.00225    0.00210    0.00178
 37 Cu    0.04949   -0.04720   -0.15128
 38 Cu    0.00423    0.00297    0.04483
 39 Cu    0.00931    0.00070    0.04883
 40 Cu   -0.01165   -0.01016   -0.04249
 41 Cu    0.00684   -0.00887   -0.02983
 42 Cu    0.00378   -0.00926   -0.02739
 43 Cu    0.00139   -0.00174   -0.00256
 44 Cu   -0.00438    0.00793   -0.00048
 45 Cu   -0.00164   -0.00114   -0.00573
 46 Cu    0.00069    0.00561   -0.01248
 47 Cu    0.00245   -0.00531    0.00756
 48 H     0.07471   -0.02191    0.02757
 49 H     0.07645   -0.00076   -0.00782
 50 H    -0.00593    0.03442   -0.05304
 51 H     0.00280    0.02127    0.00628
 52 H    -0.00434    0.02678   -0.00179
 53 H     0.01811    0.04165    0.00392
 54 H    -0.00255    0.01930   -0.00105
 55 H     0.01249   -0.00803    0.05154
 56 H    -0.02896   -0.00256    0.06162
 57 H     0.01704    0.02449   -0.00278
 58 H     0.01171    0.01884    0.00670
 59 H    -0.01397    0.01071    0.01221
 60 H    -0.01868    0.00993   -0.00107
 61 H    -0.02470   -0.02632   -0.00261
 62 H    -0.02583    0.04822    0.00499
 63 H    -0.00529    0.03442   -0.00956
 64 H    -0.01219   -0.00018   -0.00279
 65 H    -0.02106   -0.00511    0.00467
 66 O     0.07621   -0.08669   -0.00747
 67 O    -0.00351   -0.00292    0.00531
 68 O     0.02325   -0.00979   -0.01326
 69 O     0.02795    0.01989    0.01069
 70 O     0.00239    0.00922    0.00806
 71 O    -0.00006    0.01683   -0.00244
 72 O    -0.02309    0.01866   -0.01050
 73 O    -0.01739   -0.00020    0.00340

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Cu    Cu H  Cu|  
 |   H|    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     1.139440    1.475691   14.218303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438363    3.682803   14.188228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734373    1.469787   14.204317    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020286    3.682705   14.209829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291868    4.403565   16.362242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006476    2.185853   16.345970    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717352    4.417084   16.276426    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433660    2.186370   16.302350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728432    5.919466   14.195730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017044    8.138624   14.198398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296036    5.897173   14.210563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577134    8.144494   14.189087    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578331    6.640024   16.281189    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289776    8.857348   16.317529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009717    6.634951   16.315896    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304554    1.464833   14.221882    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576770    3.680444   14.205347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152845    4.415592   16.276390    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549480    2.212987   16.453346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157099    5.913051   14.189712    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439791    8.140987   14.186610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717546    8.864547   16.276801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433624    6.640168   16.303786    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143380    8.870290   16.273681    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265260    1.753094   19.615101    ( 0.0000,  0.0000,  0.0000)
  49 H      7.244370    2.596480   18.084600    ( 0.0000,  0.0000,  0.0000)
  50 H      6.468355    2.442637   19.951349    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024252    4.594098   19.655599    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175691    4.519582   18.556006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743397    3.966083   19.672251    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369061    4.839387   18.530434    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727716    1.489974   20.131385    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671491    3.092443   20.154493    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353881    6.142618   19.665950    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363302    7.037995   18.550788    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129502    6.814477   20.093913    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025674    8.990226   19.647546    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186524    8.920049   18.552600    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814949    8.435580   19.698734    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362303    9.326736   18.533941    ( 0.0000,  0.0000,  0.0000)
  64 H      4.680920    5.899036   20.067524    ( 0.0000,  0.0000,  0.0000)
  65 H      4.627832    7.609623   20.074324    ( 0.0000,  0.0000,  0.0000)
  66 O      7.444921    2.605108   19.497645    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037829    4.563329   19.558517    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333582    0.386444   19.546858    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181846    2.301733   20.514596    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496717    6.992925   19.557724    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037566    8.897654   19.554683    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320618    4.798448   19.543250    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130143    6.761997   20.455067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:11  -4.06   +inf  -269.481119    2             
iter:   2  03:30:15  -4.64  -3.27  -269.478133    3             
iter:   3  03:31:20  -5.32  -3.33  -269.474332    2             
iter:   4  03:32:24  -5.00  -3.67  -269.473535    2             
iter:   5  03:33:29  -5.83  -3.91  -269.473143    3             
iter:   6  03:34:34  -5.69  -4.00  -269.473269    3             
iter:   7  03:35:38  -6.32  -4.22  -269.473287    2             
iter:   8  03:36:43  -6.65  -4.38  -269.473186    2             
iter:   9  03:37:48  -6.73  -4.47  -269.473097    2             
iter:  10  03:38:52  -7.06  -4.66  -269.473078    2             
iter:  11  03:39:57  -7.24  -4.75  -269.473070    2             
iter:  12  03:41:02  -8.56  -4.87  -269.473073    2             

Converged after 12 iterations.

Dipole moment: (46.713491, -4.929554, 0.448090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.923258
Potential:     +463.782365
External:        +0.000000
XC:            -125.042628
Entropy (-ST):   -0.524601
Local:          +10.972748
--------------------------
Free energy:   -269.735374
Extrapolated:  -269.473073

Fermi level: -1.95805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23763    0.23561
  0   296     -2.20204    0.22995
  0   297     -2.05033    0.17890
  0   298     -1.69145    0.01625

  1   295     -2.27766    0.24017
  1   296     -2.26007    0.23837
  1   297     -2.16142    0.22107
  1   298     -2.04838    0.17791



Forces in eV/Ang:
  0 Cu    0.00317   -0.00726    0.03047
  1 Cu    0.00298    0.00005    0.05079
  2 Cu    0.00369    0.00039    0.04713
  3 Cu   -0.00216    0.00233    0.04640
  4 Cu    0.01149   -0.01128   -0.01104
  5 Cu   -0.01577    0.01575    0.03175
  6 Cu   -0.01274   -0.02581    0.00859
  7 Cu    0.00853   -0.00490    0.01490
  8 Cu    0.01757   -0.00588   -0.02632
  9 Cu    0.00490    0.00304   -0.00046
 10 Cu   -0.00696    0.00068   -0.00279
 11 Cu   -0.00395   -0.00081   -0.00853
 12 Cu   -0.00442    0.01037   -0.03686
 13 Cu   -0.00766    0.00465   -0.01358
 14 Cu   -0.00290    0.00401    0.00103
 15 Cu    0.00295    0.00382    0.01263
 16 Cu   -0.00374    0.00177    0.05268
 17 Cu    0.00237   -0.00014    0.03657
 18 Cu    0.00139    0.00920    0.02913
 19 Cu   -0.01040    0.00105    0.04529
 20 Cu   -0.01270   -0.03773   -0.00343
 21 Cu    0.00069   -0.02094    0.00358
 22 Cu   -0.01781   -0.01494   -0.02279
 23 Cu    0.00089    0.00261   -0.00286
 24 Cu    0.00210    0.00295   -0.00213
 25 Cu    0.00113    0.00778   -0.01273
 26 Cu    0.00101   -0.00031   -0.00070
 27 Cu    0.00672    0.00611   -0.00314
 28 Cu   -0.00515   -0.00262    0.00866
 29 Cu   -0.00273    0.01351   -0.00435
 30 Cu   -0.00459    0.00003    0.05238
 31 Cu    0.00061   -0.00031    0.04306
 32 Cu   -0.00616    0.00727   -0.00506
 33 Cu   -0.01528   -0.02294   -0.03004
 34 Cu   -0.01187   -0.00536   -0.00578
 35 Cu    0.00099    0.00978   -0.00058
 36 Cu    0.00139    0.00283    0.00349
 37 Cu    0.05074   -0.04764   -0.19313
 38 Cu    0.00444    0.00296    0.04553
 39 Cu    0.00955    0.00052    0.04931
 40 Cu   -0.01146   -0.01038   -0.04315
 41 Cu    0.00656   -0.00819   -0.02987
 42 Cu    0.00363   -0.00918   -0.02910
 43 Cu    0.00178   -0.00064   -0.00274
 44 Cu   -0.00369    0.00578   -0.00027
 45 Cu   -0.00201    0.00034   -0.00249
 46 Cu    0.00055    0.00468   -0.01024
 47 Cu    0.00519   -0.01003    0.01022
 48 H     0.12418   -0.07519    0.06490
 49 H     0.04628    0.02539    0.01778
 50 H     0.01590    0.00557   -0.04396
 51 H     0.00287    0.02352    0.00546
 52 H    -0.00391    0.02620    0.00357
 53 H     0.02796    0.02466    0.00820
 54 H    -0.00053    0.02456    0.00535
 55 H     0.02536   -0.00903    0.05247
 56 H    -0.03473    0.01823    0.05922
 57 H     0.01560    0.02749   -0.00250
 58 H     0.01019    0.02045    0.01217
 59 H    -0.01129    0.00977    0.00948
 60 H    -0.01643    0.01237   -0.00316
 61 H    -0.02519   -0.02289   -0.00603
 62 H    -0.03115    0.03937   -0.00014
 63 H    -0.00703    0.03096   -0.00319
 64 H    -0.01102   -0.00049   -0.00236
 65 H    -0.02162   -0.00184    0.00630
 66 O    -0.00873   -0.02022   -0.01398
 67 O    -0.00734   -0.01052    0.00300
 68 O     0.04431   -0.03288   -0.01781
 69 O     0.02857    0.02008    0.02429
 70 O    -0.00123    0.00735    0.00403
 71 O     0.00008    0.02365    0.00581
 72 O    -0.00959    0.03302   -0.02101
 73 O    -0.01336   -0.00126    0.00276

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Cu    Cu H  Cu|  
 |   H|    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     1.139131    1.476518   14.218935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438510    3.682963   14.187832    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734147    1.470181   14.204181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020807    3.682372   14.210535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291589    4.405259   16.361502    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005207    2.185679   16.346042    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717802    4.417184   16.275681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433332    2.187007   16.303001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728467    5.919703   14.195115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017625    8.138843   14.198122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296320    5.896782   14.210202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577126    8.144649   14.188659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578876    6.640472   16.280260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289796    8.857893   16.317766    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009982    6.635321   16.315052    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304930    1.465467   14.223985    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576610    3.680162   14.207182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153147    4.415515   16.276645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.552239    2.210577   16.451913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157169    5.912725   14.189450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439325    8.141981   14.186326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717446    8.864374   16.275683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433764    6.640600   16.302402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143071    8.870913   16.273745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266233    1.748359   19.610899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.265124    2.586907   18.079109    ( 0.0000,  0.0000,  0.0000)
  50 H      6.473480    2.449025   19.940225    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024511    4.595939   19.656217    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175012    4.522011   18.555847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740166    3.970186   19.671679    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367976    4.840310   18.530233    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727760    1.489672   20.135861    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669722    3.089858   20.159876    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355220    6.145173   19.666030    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364662    7.040082   18.551308    ( 0.0000,  0.0000,  0.0000)
  59 H      6.127145    6.815588   20.095554    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024207    8.990482   19.647670    ( 0.0000,  0.0000,  0.0000)
  61 H      4.184420    8.916975   18.552227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813680    8.441237   19.699710    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362127    9.330374   18.532902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.679526    5.898641   20.067128    ( 0.0000,  0.0000,  0.0000)
  65 H      4.625512    7.609321   20.074193    ( 0.0000,  0.0000,  0.0000)
  66 O      7.450759    2.604025   19.491567    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037699    4.565710   19.558531    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332391    0.391051   19.545833    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183397    2.301228   20.518363    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497543    6.995142   19.558104    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036039    8.896484   19.554428    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318595    4.801032   19.542741    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128213    6.762084   20.455563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:06  -4.06   +inf  -269.479568    3             
iter:   2  03:44:10  -5.14  -3.45  -269.477938    3             
iter:   3  03:45:15  -5.66  -3.52  -269.477033    2             
iter:   4  03:46:20  -4.82  -3.64  -269.476625    3             
iter:   5  03:47:25  -5.62  -3.87  -269.476003    2             
iter:   6  03:48:29  -5.66  -4.08  -269.476080    3             
iter:   7  03:49:34  -6.31  -4.24  -269.475978    2             
iter:   8  03:50:39  -6.77  -4.37  -269.475921    2             
iter:   9  03:51:44  -6.95  -4.55  -269.475896    2             
iter:  10  03:52:49  -7.02  -4.60  -269.475896    2             
iter:  11  03:53:53  -7.22  -4.71  -269.475891    2             
iter:  12  03:54:58  -8.40  -4.95  -269.475889    2             

Converged after 12 iterations.

Dipole moment: (46.787250, -4.616326, 0.446922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.889966
Potential:     +463.772386
External:        +0.000000
XC:            -125.066872
Entropy (-ST):   -0.524537
Local:          +10.970830
--------------------------
Free energy:   -269.738157
Extrapolated:  -269.475889

Fermi level: -1.95892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23872    0.23564
  0   296     -2.20273    0.22992
  0   297     -2.05099    0.17880
  0   298     -1.69203    0.01621

  1   295     -2.27810    0.24013
  1   296     -2.26135    0.23841
  1   297     -2.16190    0.22097
  1   298     -2.04943    0.17800



Forces in eV/Ang:
  0 Cu    0.00308   -0.00725    0.03038
  1 Cu    0.00308    0.00026    0.05058
  2 Cu    0.00378    0.00055    0.04748
  3 Cu   -0.00216    0.00241    0.04687
  4 Cu    0.01235   -0.01080   -0.01113
  5 Cu   -0.01638    0.01653    0.03027
  6 Cu   -0.01177   -0.02592    0.01189
  7 Cu    0.00994   -0.00380    0.01746
  8 Cu    0.02255   -0.01055   -0.03509
  9 Cu    0.00477    0.00323    0.00103
 10 Cu   -0.00766   -0.00041   -0.00252
 11 Cu   -0.00650    0.00093   -0.01280
 12 Cu   -0.00124    0.00224   -0.03967
 13 Cu   -0.00163    0.00690   -0.01642
 14 Cu   -0.00473    0.00589    0.00517
 15 Cu    0.00624    0.00173    0.01369
 16 Cu   -0.00385    0.00171    0.05289
 17 Cu    0.00197   -0.00014    0.03666
 18 Cu    0.00129    0.00929    0.02925
 19 Cu   -0.01031    0.00085    0.04575
 20 Cu   -0.01256   -0.03793   -0.00493
 21 Cu    0.00076   -0.02177    0.00359
 22 Cu   -0.01755   -0.01668   -0.02195
 23 Cu    0.00144    0.00300   -0.00239
 24 Cu   -0.00013    0.00302   -0.00207
 25 Cu    0.00019    0.01147   -0.01429
 26 Cu    0.00147    0.00032    0.00097
 27 Cu    0.00563    0.00593    0.00042
 28 Cu   -0.00581   -0.00579    0.01035
 29 Cu   -0.00364    0.01443   -0.00145
 30 Cu   -0.00460   -0.00013    0.05261
 31 Cu    0.00051   -0.00023    0.04321
 32 Cu   -0.00703    0.00834   -0.00242
 33 Cu   -0.01658   -0.02212   -0.02828
 34 Cu   -0.01508   -0.00916   -0.01629
 35 Cu    0.00243    0.01249   -0.01034
 36 Cu    0.00022    0.00349    0.00549
 37 Cu    0.04586   -0.04107   -0.21620
 38 Cu    0.00462    0.00287    0.04585
 39 Cu    0.00984    0.00024    0.04946
 40 Cu   -0.01121   -0.01063   -0.04419
 41 Cu    0.00623   -0.00752   -0.03027
 42 Cu    0.00352   -0.00912   -0.03140
 43 Cu    0.00214    0.00076   -0.00319
 44 Cu   -0.00245    0.00268   -0.00071
 45 Cu   -0.00226    0.00207    0.00190
 46 Cu    0.00047    0.00318   -0.00609
 47 Cu    0.00833   -0.01507    0.01208
 48 H     0.12394   -0.06076    0.08966
 49 H     0.02030    0.04626    0.03980
 50 H     0.02897   -0.02805   -0.02771
 51 H    -0.00151    0.02535    0.00407
 52 H    -0.00361    0.02395    0.00722
 53 H     0.03329    0.00561    0.01097
 54 H     0.00125    0.02947   -0.00562
 55 H     0.04100    0.00006    0.05613
 56 H    -0.03190    0.02731    0.05961
 57 H     0.01513    0.02632   -0.00130
 58 H     0.00728    0.02205    0.01175
 59 H    -0.00957    0.00778    0.00625
 60 H    -0.00384    0.01325   -0.00456
 61 H    -0.02399   -0.01834   -0.00539
 62 H    -0.04150    0.01577   -0.00536
 63 H    -0.00827    0.02451   -0.00835
 64 H    -0.00895   -0.00164   -0.00151
 65 H    -0.02089    0.00226    0.00797
 66 O    -0.02378   -0.02333   -0.03128
 67 O    -0.00666   -0.01363    0.00328
 68 O     0.06082   -0.03341   -0.00832
 69 O     0.00827    0.02035    0.04620
 70 O    -0.00600    0.01271    0.00531
 71 O    -0.00822    0.02569    0.00901
 72 O     0.00545    0.04696   -0.01050
 73 O    -0.00919   -0.00030    0.00128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        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     1.139340    1.477108   14.218758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438767    3.683197   14.187450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733748    1.470568   14.203984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021186    3.682056   14.210947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291298    4.406987   16.359861    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003896    2.185658   16.345737    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718141    4.417426   16.275024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433172    2.187685   16.303957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728536    5.920013   14.194432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018208    8.139133   14.197789    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296613    5.896644   14.209510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577151    8.144814   14.188243    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579559    6.641061   16.279314    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289678    8.858282   16.318221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010165    6.636022   16.314152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304954    1.465890   14.225716    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576507    3.680170   14.208776    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153471    4.415524   16.277000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556112    2.207170   16.445386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157289    5.912413   14.189107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438799    8.143045   14.186011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717291    8.864242   16.274575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433920    6.641112   16.300849    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142962    8.871168   16.274065    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270172    1.742211   19.608986    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286265    2.578535   18.073701    ( 0.0000,  0.0000,  0.0000)
  50 H      6.479718    2.454872   19.928492    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024716    4.598417   19.656937    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174232    4.525041   18.555871    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737652    3.974386   19.671393    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366895    4.841908   18.529925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728720    1.489406   20.141788    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667148    3.087850   20.166796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356941    6.148341   19.666080    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366207    7.042698   18.552128    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124524    6.816886   20.097384    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022628    8.991023   19.647687    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181729    8.913430   18.551734    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811444    8.447259   19.700565    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361735    9.334618   18.531684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.677903    5.898196   20.066701    ( 0.0000,  0.0000,  0.0000)
  65 H      4.622677    7.609079   20.074254    ( 0.0000,  0.0000,  0.0000)
  66 O      7.456204    2.602485   19.485049    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037392    4.567861   19.558610    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332690    0.394830   19.544607    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184977    2.301185   20.523498    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498252    6.997660   19.558609    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034297    8.895861   19.554370    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316664    4.804716   19.541983    ( 0.0000,  0.0000,  0.0000)
  73 O      5.126047    6.762165   20.456098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:01  -3.92   +inf  -269.484434    3             
iter:   2  03:58:05  -5.19  -3.41  -269.481934    3             
iter:   3  03:59:10  -5.32  -3.51  -269.481023    3             
iter:   4  04:00:15  -5.26  -3.58  -269.480529    3             
iter:   5  04:01:19  -5.38  -3.67  -269.480310    3             
iter:   6  04:02:24  -5.65  -3.88  -269.479989    3             
iter:   7  04:03:29  -5.76  -4.05  -269.479972    3             
iter:   8  04:04:34  -6.64  -4.14  -269.479885    2             
iter:   9  04:05:39  -5.90  -4.19  -269.479858    2             
iter:  10  04:06:44  -7.31  -4.51  -269.479819    2             
iter:  11  04:07:48  -7.31  -4.62  -269.479837    2             
iter:  12  04:08:53  -7.39  -4.80  -269.479847    2             
iter:  13  04:09:58  -7.66  -4.87  -269.479852    2             

Converged after 13 iterations.

Dipole moment: (46.830884, -4.340859, 0.446277) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.896443
Potential:     +463.777681
External:        +0.000000
XC:            -125.067803
Entropy (-ST):   -0.524405
Local:          +10.968915
--------------------------
Free energy:   -269.742055
Extrapolated:  -269.479852

Fermi level: -1.95900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23907    0.23568
  0   296     -2.20274    0.22991
  0   297     -2.05097    0.17875
  0   298     -1.69169    0.01615

  1   295     -2.27787    0.24010
  1   296     -2.26171    0.23845
  1   297     -2.16170    0.22090
  1   298     -2.04979    0.17815



Forces in eV/Ang:
  0 Cu    0.00317   -0.00676    0.03059
  1 Cu    0.00332    0.00044    0.05068
  2 Cu    0.00373    0.00101    0.04794
  3 Cu   -0.00202    0.00234    0.04760
  4 Cu    0.01353   -0.01024   -0.01115
  5 Cu   -0.01591    0.01698    0.02738
  6 Cu   -0.01154   -0.02569    0.01499
  7 Cu    0.01089   -0.00267    0.01958
  8 Cu    0.02574   -0.01447   -0.04216
  9 Cu    0.00475    0.00400    0.00287
 10 Cu   -0.00696   -0.00114   -0.00261
 11 Cu   -0.00851    0.00411   -0.01592
 12 Cu    0.00131   -0.00665   -0.03962
 13 Cu    0.00567    0.00925   -0.01837
 14 Cu   -0.00436    0.00813    0.01025
 15 Cu    0.01042   -0.00024    0.01438
 16 Cu   -0.00403    0.00129    0.05360
 17 Cu    0.00133   -0.00009    0.03707
 18 Cu    0.00148    0.00898    0.03012
 19 Cu   -0.00997    0.00074    0.04700
 20 Cu   -0.01292   -0.03815   -0.00604
 21 Cu    0.00070   -0.02259    0.00442
 22 Cu   -0.01772   -0.01815   -0.02109
 23 Cu    0.00300    0.00308   -0.00124
 24 Cu   -0.00310    0.00165   -0.00189
 25 Cu   -0.00208    0.01449   -0.01403
 26 Cu    0.00116    0.00074    0.00288
 27 Cu    0.00217    0.00430    0.00481
 28 Cu   -0.00703   -0.00878    0.01176
 29 Cu   -0.00432    0.01278    0.00265
 30 Cu   -0.00466    0.00010    0.05316
 31 Cu    0.00015   -0.00032    0.04342
 32 Cu   -0.00860    0.00903   -0.00081
 33 Cu   -0.01740   -0.02066   -0.02717
 34 Cu   -0.01719   -0.01181   -0.02743
 35 Cu    0.00307    0.01433   -0.02140
 36 Cu   -0.00104    0.00391    0.00781
 37 Cu    0.03253   -0.02500   -0.20755
 38 Cu    0.00459    0.00246    0.04645
 39 Cu    0.01013    0.00007    0.05007
 40 Cu   -0.01098   -0.01112   -0.04490
 41 Cu    0.00636   -0.00704   -0.02978
 42 Cu    0.00403   -0.00914   -0.03289
 43 Cu    0.00255    0.00227   -0.00327
 44 Cu    0.00048   -0.00243   -0.00143
 45 Cu   -0.00074    0.00371    0.00821
 46 Cu    0.00216    0.00041   -0.00056
 47 Cu    0.01133   -0.01920    0.01313
 48 H     0.07074    0.03037    0.09411
 49 H    -0.00030    0.05869    0.05453
 50 H     0.02255   -0.05997   -0.00263
 51 H    -0.00858    0.02701    0.00155
 52 H    -0.00309    0.01986    0.00571
 53 H     0.04585    0.00607    0.00946
 54 H     0.00291    0.03448   -0.02357
 55 H     0.05103    0.01217    0.05927
 56 H    -0.01747    0.01868    0.06400
 57 H     0.01392    0.02404    0.00061
 58 H     0.00260    0.02372    0.00434
 59 H    -0.00863    0.00519    0.00226
 60 H     0.00480    0.01326   -0.00345
 61 H    -0.02163   -0.01279    0.00390
 62 H    -0.04474   -0.00517   -0.01285
 63 H    -0.00787    0.01497   -0.01747
 64 H    -0.00542   -0.00245    0.00002
 65 H    -0.01802    0.00602    0.00988
 66 O     0.03098   -0.09253   -0.06415
 67 O    -0.00400   -0.00905    0.00849
 68 O     0.05047   -0.02672    0.01007
 69 O    -0.02591    0.03022    0.07118
 70 O    -0.00620    0.02266    0.01162
 71 O    -0.00534    0.01865    0.00111
 72 O     0.00452    0.03813    0.00989
 73 O    -0.00754    0.00281   -0.00061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        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     1.140206    1.477334   14.217501    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439145    3.683533   14.187131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733177    1.470931   14.203717    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021354    3.681839   14.210955    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291061    4.408518   16.357227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002730    2.185867   16.344966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718369    4.417880   16.274598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433308    2.188358   16.305265    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728684    5.920405   14.193704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018715    8.139466   14.197395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296855    5.896862   14.208460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577205    8.145002   14.187891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580306    6.641760   16.278462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289375    8.858421   16.318952    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010242    6.637043   16.313298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304537    1.466010   14.226746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576483    3.680547   14.209817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153788    4.415639   16.277527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560868    2.203080   16.433460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157475    5.912156   14.188673    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438283    8.144052   14.185643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717115    8.864195   16.273643    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434136    6.641639   16.299251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143154    8.870910   16.274693    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275990    1.736882   19.609685    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307332    2.571791   18.068839    ( 0.0000,  0.0000,  0.0000)
  50 H      6.486982    2.459298   19.916751    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024682    4.601639   19.657705    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173352    4.528629   18.556054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736256    3.978715   19.671384    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365860    4.844382   18.529031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730945    1.489489   20.149400    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664057    3.086256   20.175526    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359050    6.152125   19.666145    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367837    7.045939   18.553085    ( 0.0000,  0.0000,  0.0000)
  59 H      6.121639    6.818323   20.099319    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021150    8.991878   19.647614    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178453    8.909511   18.551348    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808062    8.453146   19.701094    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361115    9.339284   18.530029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.676118    5.897677   20.066280    ( 0.0000,  0.0000,  0.0000)
  65 H      4.619347    7.608999   20.074577    ( 0.0000,  0.0000,  0.0000)
  66 O      7.462630    2.598652   19.477174    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036960    4.569874   19.558895    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334349    0.397885   19.543636    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185714    2.301904   20.530784    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498829    7.000769   19.559418    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032392    8.895659   19.554325    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314813    4.809388   19.541479    ( 0.0000,  0.0000,  0.0000)
  73 O      5.123664    6.762320   20.456628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.75   +inf  -269.498198    3             
iter:   2  04:12:45  -4.46  -3.13  -269.492718    3             
iter:   3  04:13:49  -5.14  -3.23  -269.487218    3             
iter:   4  04:14:54  -5.18  -3.49  -269.485967    3             
iter:   5  04:15:59  -5.19  -3.68  -269.485907    3             
iter:   6  04:17:04  -5.61  -3.77  -269.485594    3             
iter:   7  04:18:08  -5.58  -3.98  -269.485404    3             
iter:   8  04:19:13  -6.31  -4.02  -269.485310    2             
iter:   9  04:20:18  -5.95  -4.08  -269.485358    2             
iter:  10  04:21:23  -7.14  -4.41  -269.485288    2             
iter:  11  04:22:27  -7.10  -4.50  -269.485312    2             
iter:  12  04:23:32  -7.64  -4.74  -269.485303    2             

Converged after 12 iterations.

Dipole moment: (46.865638, -4.088784, 0.448760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.963280
Potential:     +463.822687
External:        +0.000000
XC:            -125.054012
Entropy (-ST):   -0.524293
Local:          +10.971448
--------------------------
Free energy:   -269.747449
Extrapolated:  -269.485303

Fermi level: -1.95752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23802    0.23574
  0   296     -2.20148    0.22995
  0   297     -2.04967    0.17884
  0   298     -1.68941    0.01602

  1   295     -2.27625    0.24009
  1   296     -2.26034    0.23846
  1   297     -2.15961    0.22074
  1   298     -2.04853    0.17825



Forces in eV/Ang:
  0 Cu    0.00275   -0.00703    0.02752
  1 Cu    0.00343    0.00067    0.04783
  2 Cu    0.00396    0.00103    0.04561
  3 Cu   -0.00221    0.00224    0.04560
  4 Cu    0.01376   -0.01030   -0.01300
  5 Cu   -0.01583    0.01706    0.02230
  6 Cu   -0.01004   -0.02610    0.01563
  7 Cu    0.01184   -0.00144    0.01964
  8 Cu    0.02729   -0.01801   -0.04509
  9 Cu    0.00168    0.00256    0.00475
 10 Cu   -0.00740   -0.00256   -0.00229
 11 Cu   -0.00966    0.00537   -0.01967
 12 Cu    0.00815   -0.01939   -0.03808
 13 Cu    0.01634    0.00921   -0.02028
 14 Cu   -0.00607    0.00882    0.00674
 15 Cu    0.01126   -0.00479    0.00596
 16 Cu   -0.00403    0.00157    0.05094
 17 Cu    0.00092   -0.00011    0.03399
 18 Cu    0.00131    0.00941    0.02726
 19 Cu   -0.00986    0.00035    0.04423
 20 Cu   -0.01237   -0.03701   -0.00939
 21 Cu    0.00078   -0.02365    0.00144
 22 Cu   -0.01704   -0.02001   -0.02347
 23 Cu    0.00231    0.00346   -0.00034
 24 Cu   -0.00604    0.00213   -0.00144
 25 Cu   -0.00216    0.01735   -0.01309
 26 Cu    0.00226    0.00329    0.00560
 27 Cu    0.00080    0.00313    0.00254
 28 Cu   -0.00474   -0.00852    0.00613
 29 Cu   -0.00433    0.01137   -0.00094
 30 Cu   -0.00450   -0.00032    0.05065
 31 Cu    0.00026   -0.00032    0.04114
 32 Cu   -0.00987    0.00999   -0.00076
 33 Cu   -0.01856   -0.01934   -0.02768
 34 Cu   -0.01598   -0.01450   -0.03971
 35 Cu    0.00601    0.01330   -0.03431
 36 Cu   -0.00353    0.00227    0.00451
 37 Cu    0.01118   -0.00054   -0.16938
 38 Cu    0.00473    0.00258    0.04398
 39 Cu    0.01043   -0.00021    0.04712
 40 Cu   -0.01102   -0.01070   -0.04735
 41 Cu    0.00584   -0.00604   -0.03226
 42 Cu    0.00360   -0.00964   -0.03668
 43 Cu    0.00262    0.00415   -0.00216
 44 Cu    0.00228   -0.00580   -0.00039
 45 Cu   -0.00211    0.00594    0.00591
 46 Cu    0.00107   -0.00044   -0.00132
 47 Cu    0.01441   -0.02053    0.00632
 48 H     0.04795    0.06448    0.09027
 49 H    -0.00962    0.05711    0.05907
 50 H     0.02277   -0.08290    0.01482
 51 H    -0.01208    0.02763   -0.00050
 52 H    -0.00220    0.01405    0.00450
 53 H     0.06126    0.01823    0.00588
 54 H     0.00288    0.03875   -0.01786
 55 H     0.04737    0.01468    0.05701
 56 H    -0.01011    0.01624    0.06247
 57 H     0.00818    0.02836    0.00401
 58 H    -0.00254    0.02682   -0.00053
 59 H    -0.00773    0.00377   -0.00175
 60 H    -0.00096    0.01464    0.00070
 61 H    -0.01697   -0.00681    0.00855
 62 H    -0.03153   -0.00575   -0.02244
 63 H    -0.00535    0.00545   -0.00447
 64 H    -0.00115   -0.00145    0.00302
 65 H    -0.01399    0.00946    0.01137
 66 O     0.03829   -0.09165   -0.09963
 67 O    -0.00305   -0.01374    0.01708
 68 O     0.02704   -0.04198    0.00677
 69 O    -0.01680    0.03624    0.07544
 70 O    -0.00777    0.02184    0.01511
 71 O     0.01680    0.01549    0.00114
 72 O     0.00502    0.01157    0.00748
 73 O    -0.00908    0.00391   -0.00285

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        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     1.141912    1.477009   14.214844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439573    3.683945   14.186944    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732389    1.471218   14.203372    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021238    3.681781   14.210359    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291116    4.409394   16.353457    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002080    2.186345   16.343570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718413    4.418611   16.274328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433843    2.188877   16.306725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728906    5.920909   14.192945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019038    8.139863   14.196939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297035    5.897594   14.207009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577329    8.145296   14.187694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581087    6.642552   16.277644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288921    8.858253   16.319826    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010191    6.638400   16.312380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303622    1.465676   14.226539    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576648    3.681336   14.209776    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154025    4.415829   16.278148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566034    2.198917   16.416188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157741    5.912022   14.188160    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437837    8.144884   14.185235    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716873    8.864314   16.272838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434394    6.642155   16.297567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143810    8.869974   16.275465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283365    1.733663   19.613482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.327949    2.567033   18.064478    ( 0.0000,  0.0000,  0.0000)
  50 H      6.495634    2.461343   19.905634    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024239    4.605798   19.658466    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172375    4.532720   18.556397    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736681    3.983559   19.671619    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364871    4.848036   18.527618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734556    1.490081   20.159046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660544    3.085068   20.186461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361458    6.156779   19.666334    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369410    7.050031   18.554064    ( 0.0000,  0.0000,  0.0000)
  59 H      6.118454    6.819883   20.101272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019609    8.993142   19.647560    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174610    8.905312   18.551238    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803723    8.458843   19.700931    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360290    9.344172   18.528263    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674267    5.897095   20.065961    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615544    7.609227   20.075264    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470524    2.592138   19.466692    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036402    4.571604   19.559694    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336933    0.399582   19.542873    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185645    2.303729   20.540919    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499209    7.004565   19.560703    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030978    8.895844   19.554290    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313068    4.814428   19.541211    ( 0.0000,  0.0000,  0.0000)
  73 O      5.120967    6.762600   20.457085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:34  -3.57   +inf  -269.507427    4             
iter:   2  04:26:38  -4.53  -3.12  -269.498584    3             
iter:   3  04:27:43  -5.09  -3.25  -269.495425    3             
iter:   4  04:28:47  -5.15  -3.40  -269.493810    3             
iter:   5  04:29:52  -5.10  -3.57  -269.493264    3             
iter:   6  04:30:57  -5.51  -3.74  -269.492947    3             
iter:   7  04:32:01  -5.45  -3.89  -269.492873    3             
iter:   8  04:33:06  -6.45  -3.94  -269.492726    2             
iter:   9  04:34:11  -5.84  -4.04  -269.492750    3             
iter:  10  04:35:15  -6.98  -4.40  -269.492678    2             
iter:  11  04:36:20  -7.10  -4.46  -269.492711    2             
iter:  12  04:37:25  -7.41  -4.66  -269.492703    2             

Converged after 12 iterations.

Dipole moment: (46.895136, -3.877561, 0.452706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.940935
Potential:     +463.792763
External:        +0.000000
XC:            -125.053094
Entropy (-ST):   -0.524085
Local:          +10.970605
--------------------------
Free energy:   -269.754745
Extrapolated:  -269.492703

Fermi level: -1.95403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23505    0.23581
  0   296     -2.19841    0.23003
  0   297     -2.04650    0.17900
  0   298     -1.68507    0.01590

  1   295     -2.27303    0.24011
  1   296     -2.25675    0.23845
  1   297     -2.15568    0.22063
  1   298     -2.04536    0.17842



Forces in eV/Ang:
  0 Cu    0.00268   -0.00661    0.02676
  1 Cu    0.00370    0.00052    0.04675
  2 Cu    0.00402    0.00164    0.04500
  3 Cu   -0.00223    0.00183    0.04524
  4 Cu    0.01399   -0.01063   -0.01505
  5 Cu   -0.01406    0.01622    0.01516
  6 Cu   -0.00960   -0.02640    0.01461
  7 Cu    0.01165   -0.00066    0.01837
  8 Cu    0.02569   -0.01940   -0.04472
  9 Cu   -0.00013    0.00210    0.00645
 10 Cu   -0.00465   -0.00302   -0.00194
 11 Cu   -0.00964    0.00752   -0.02019
 12 Cu    0.01128   -0.02489   -0.03282
 13 Cu    0.02306    0.00832   -0.02291
 14 Cu   -0.00423    0.00985    0.00732
 15 Cu    0.01335   -0.00755   -0.00001
 16 Cu   -0.00401    0.00114    0.05023
 17 Cu    0.00034    0.00006    0.03304
 18 Cu    0.00143    0.00918    0.02670
 19 Cu   -0.00953    0.00031    0.04380
 20 Cu   -0.01222   -0.03535   -0.01219
 21 Cu    0.00070   -0.02434   -0.00127
 22 Cu   -0.01671   -0.02093   -0.02623
 23 Cu    0.00262    0.00292    0.00142
 24 Cu   -0.00885    0.00190   -0.00041
 25 Cu   -0.00280    0.01772   -0.00908
 26 Cu    0.00209    0.00439    0.00704
 27 Cu   -0.00286   -0.00049    0.00478
 28 Cu   -0.00297   -0.00776    0.00175
 29 Cu   -0.00333    0.00620    0.00014
 30 Cu   -0.00452    0.00007    0.05003
 31 Cu   -0.00000   -0.00059    0.04028
 32 Cu   -0.01173    0.01004   -0.00329
 33 Cu   -0.01872   -0.01757   -0.03024
 34 Cu   -0.01411   -0.01478   -0.04959
 35 Cu    0.00706    0.01200   -0.04604
 36 Cu   -0.00481    0.00173    0.00528
 37 Cu   -0.00938    0.02490   -0.10025
 38 Cu    0.00458    0.00213    0.04339
 39 Cu    0.01068   -0.00021    0.04646
 40 Cu   -0.01112   -0.01022   -0.04901
 41 Cu    0.00577   -0.00501   -0.03389
 42 Cu    0.00376   -0.01016   -0.03916
 43 Cu    0.00208    0.00562   -0.00069
 44 Cu    0.00572   -0.01052   -0.00043
 45 Cu   -0.00046    0.00711    0.00722
 46 Cu    0.00177   -0.00369    0.00349
 47 Cu    0.01584   -0.01908    0.00237
 48 H     0.07769    0.00424    0.07786
 49 H    -0.01453    0.04255    0.06447
 50 H     0.03445   -0.09029    0.02093
 51 H    -0.00527    0.02558   -0.00297
 52 H    -0.00176    0.00611    0.01353
 53 H     0.06202    0.01193    0.00234
 54 H     0.00107    0.03918    0.01025
 55 H     0.03280    0.01526    0.04930
 56 H    -0.00972    0.02696    0.04655
 57 H    -0.00374    0.03579    0.00826
 58 H    -0.00746    0.02742    0.00704
 59 H    -0.00681    0.00326   -0.00649
 60 H     0.00717    0.01170    0.00628
 61 H    -0.00479    0.00104    0.00040
 62 H    -0.01368   -0.01542   -0.02984
 63 H    -0.00187   -0.00726    0.02228
 64 H     0.00172   -0.00025    0.00542
 65 H    -0.00810    0.01311    0.00937
 66 O    -0.05362    0.01144   -0.20716
 67 O    -0.01220   -0.01171    0.01006
 68 O     0.00548   -0.04536   -0.00834
 69 O     0.03176    0.02195    0.10088
 70 O    -0.00813    0.01243   -0.00006
 71 O     0.01690    0.01123    0.01549
 72 O     0.02463    0.01143   -0.02354
 73 O    -0.01239    0.00309   -0.00277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.144503    1.476014   14.210618    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439987    3.684415   14.186940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731477    1.471401   14.202939    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020821    3.681962   14.209070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291683    4.409222   16.348683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002290    2.187059   16.341391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718324    4.419685   16.274178    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434989    2.189104   16.308078    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729226    5.921517   14.192186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019058    8.140313   14.196421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297128    5.898877   14.205266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577522    8.145750   14.187700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581786    6.643296   16.276885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288357    8.857695   16.320627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010047    6.639904   16.311383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302213    1.464810   14.224555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577069    3.682541   14.208058    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154173    4.416079   16.278827    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570984    2.195530   16.395299    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158078    5.912072   14.187596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437596    8.145347   14.184739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716619    8.864629   16.272147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434739    6.642533   16.295903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145074    8.868256   16.276173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293548    1.730978   19.620735    ( 0.0000,  0.0000,  0.0000)
  49 H      7.347461    2.564394   18.058963    ( 0.0000,  0.0000,  0.0000)
  50 H      6.507157    2.460718   19.895873    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023529    4.611038   19.659144    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171265    4.537170   18.557265    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739095    3.988656   19.672115    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363806    4.852973   18.526662    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739046    1.491329   20.171093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656407    3.084599   20.199684    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363828    6.162610   19.666811    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370767    7.055090   18.555385    ( 0.0000,  0.0000,  0.0000)
  59 H      6.114904    6.821554   20.103176    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018245    8.994684   19.647718    ( 0.0000,  0.0000,  0.0000)
  61 H      4.170535    8.901010   18.551174    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799007    8.463932   19.699739    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359300    9.348903   18.527369    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672411    5.896465   20.065862    ( 0.0000,  0.0000,  0.0000)
  65 H      4.611388    7.609952   20.076307    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477136    2.586562   19.450325    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035340    4.573271   19.560805    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339893    0.399549   19.541810    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185965    2.306267   20.555834    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499415    7.008781   19.561997    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030089    8.896182   19.554737    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312097    4.819865   19.540134    ( 0.0000,  0.0000,  0.0000)
  73 O      5.117771    6.762993   20.457487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:32  -3.38   +inf  -269.534145    4             
iter:   2  04:41:36  -4.13  -2.96  -269.516775    3             
iter:   3  04:42:41  -4.80  -3.09  -269.507123    3             
iter:   4  04:43:46  -4.99  -3.31  -269.504458    3             
iter:   5  04:44:50  -4.90  -3.52  -269.503582    3             
iter:   6  04:45:55  -5.36  -3.63  -269.503042    3             
iter:   7  04:47:00  -5.16  -3.83  -269.502874    3             
iter:   8  04:48:05  -6.37  -3.82  -269.502683    2             
iter:   9  04:49:10  -5.61  -3.91  -269.502718    3             
iter:  10  04:50:14  -6.63  -4.27  -269.502574    2             
iter:  11  04:51:19  -6.92  -4.36  -269.502609    2             
iter:  12  04:52:24  -7.34  -4.60  -269.502601    2             
iter:  13  04:53:29  -7.30  -4.64  -269.502622    2             
iter:  14  04:54:33  -7.26  -4.70  -269.502586    2             
iter:  15  04:55:38  -8.40  -5.03  -269.502586    2             

Converged after 15 iterations.

Dipole moment: (46.910951, -3.695613, 0.460144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.907324
Potential:     +463.741460
External:        +0.000000
XC:            -125.039546
Entropy (-ST):   -0.523810
Local:          +10.964729
--------------------------
Free energy:   -269.764491
Extrapolated:  -269.502586

Fermi level: -1.94644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22814    0.23590
  0   296     -2.19148    0.23015
  0   297     -2.03953    0.17931
  0   298     -1.67651    0.01575

  1   295     -2.26617    0.24018
  1   296     -2.24890    0.23842
  1   297     -2.14803    0.22061
  1   298     -2.03810    0.17859



Forces in eV/Ang:
  0 Cu    0.00264   -0.00672    0.02937
  1 Cu    0.00380    0.00034    0.04849
  2 Cu    0.00407    0.00147    0.04739
  3 Cu   -0.00206    0.00160    0.04778
  4 Cu    0.01358   -0.01018   -0.01735
  5 Cu   -0.01037    0.01345    0.00555
  6 Cu   -0.01082   -0.02560    0.01046
  7 Cu    0.00973   -0.00147    0.01491
  8 Cu    0.02022   -0.01780   -0.03855
  9 Cu   -0.00037    0.00272    0.00776
 10 Cu    0.00107   -0.00202   -0.00198
 11 Cu   -0.00791    0.00997   -0.01580
 12 Cu    0.00984   -0.02287   -0.02824
 13 Cu    0.02524    0.00782   -0.02938
 14 Cu    0.00282    0.00729    0.00944
 15 Cu    0.01522   -0.00696   -0.00504
 16 Cu   -0.00399    0.00130    0.05281
 17 Cu    0.00008    0.00020    0.03579
 18 Cu    0.00136    0.00945    0.02980
 19 Cu   -0.00929    0.00040    0.04692
 20 Cu   -0.01220   -0.03403   -0.01456
 21 Cu   -0.00013   -0.02353   -0.00408
 22 Cu   -0.01606   -0.01898   -0.03008
 23 Cu    0.00357    0.00042    0.00224
 24 Cu   -0.01015    0.00023    0.00008
 25 Cu   -0.00342    0.01537   -0.00342
 26 Cu    0.00045    0.00327    0.00657
 27 Cu   -0.00857   -0.00729    0.00898
 28 Cu   -0.00066   -0.00392   -0.00405
 29 Cu    0.00071   -0.00337    0.00392
 30 Cu   -0.00457   -0.00005    0.05251
 31 Cu   -0.00025   -0.00089    0.04184
 32 Cu   -0.01366    0.00757   -0.00924
 33 Cu   -0.01669   -0.01440   -0.03569
 34 Cu   -0.01080   -0.01116   -0.05207
 35 Cu    0.00563    0.01017   -0.05098
 36 Cu   -0.00652   -0.00002    0.00395
 37 Cu   -0.02605    0.04501   -0.02499
 38 Cu    0.00462    0.00244    0.04612
 39 Cu    0.01070   -0.00030    0.04928
 40 Cu   -0.01129   -0.01089   -0.05059
 41 Cu    0.00585   -0.00527   -0.03571
 42 Cu    0.00448   -0.00985   -0.04080
 43 Cu    0.00063    0.00638    0.00004
 44 Cu    0.00983   -0.01627   -0.00277
 45 Cu    0.00530    0.00908    0.01219
 46 Cu    0.00232   -0.00961    0.01153
 47 Cu    0.01304   -0.01279   -0.00191
 48 H     0.04859    0.05185    0.00608
 49 H    -0.02190    0.01823    0.08807
 50 H     0.02109   -0.06459    0.00752
 51 H    -0.00554    0.02140   -0.00546
 52 H    -0.00024   -0.00361    0.01508
 53 H     0.05333    0.00495   -0.00828
 54 H     0.00051    0.03598   -0.00691
 55 H     0.02949    0.03527    0.05672
 56 H     0.02668    0.00238    0.04738
 57 H    -0.01164    0.03307    0.01077
 58 H    -0.01303    0.02454    0.00072
 59 H    -0.01217    0.00312   -0.00838
 60 H     0.02993    0.00449    0.01361
 61 H     0.01046    0.00912    0.00099
 62 H    -0.00700   -0.04669   -0.02980
 63 H     0.00314   -0.01758    0.00884
 64 H    -0.00016   -0.00082    0.00506
 65 H    -0.00353    0.01620    0.00341
 66 O    -0.06109   -0.03020   -0.24151
 67 O    -0.00817   -0.00191    0.00939
 68 O    -0.01922   -0.00183    0.02262
 69 O     0.02068    0.00875    0.11860
 70 O    -0.00790    0.01641   -0.00196
 71 O     0.00016    0.00678    0.01574
 72 O     0.03962    0.01832    0.00414
 73 O    -0.00140    0.00439    0.00133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.147938    1.474267   14.204726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440370    3.684972   14.187187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730692    1.471497   14.202377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020141    3.682524   14.207134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292901    4.407721   16.342987    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003694    2.187986   16.337990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718403    4.421050   16.274183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437067    2.188971   16.308999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729710    5.922141   14.191431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018655    8.140732   14.195813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297092    5.900676   14.203432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577731    8.146346   14.187901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582151    6.643652   16.276311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287762    8.856738   16.320994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009984    6.641109   16.310401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300352    1.463431   14.220256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577753    3.684168   14.204027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154196    4.416308   16.279440    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574989    2.193915   16.373262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158441    5.912366   14.186982    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437791    8.145101   14.183983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716614    8.865219   16.271717    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435237    6.642467   16.294540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147002    8.865768   16.276511    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305860    1.731302   19.629546    ( 0.0000,  0.0000,  0.0000)
  49 H      7.364837    2.563760   18.050820    ( 0.0000,  0.0000,  0.0000)
  50 H      6.522527    2.458300   19.887762    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022440    4.617545   19.659628    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170021    4.541732   18.558880    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743492    3.993677   19.672622    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362557    4.859251   18.525605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744248    1.494267   20.186866    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652827    3.083860   20.216184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365867    6.169673   19.667742    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371651    7.061172   18.556917    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110624    6.823340   20.105058    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018015    8.996172   19.648433    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166806    8.896852   18.551222    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794204    8.466948   19.697335    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358245    9.353076   18.527023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670433    5.895735   20.066037    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606980    7.611436   20.077547    ( 0.0000,  0.0000,  0.0000)
  66 O      7.482121    2.580849   19.426337    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033789    4.575471   19.562246    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342362    0.399212   19.541683    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185845    2.309077   20.578042    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499494    7.013641   19.563231    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029086    8.896384   19.555756    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312666    4.826063   19.539248    ( 0.0000,  0.0000,  0.0000)
  73 O      5.114404    6.763586   20.458029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:21  -3.19   +inf  -269.598787    4             
iter:   2  04:58:26  -3.60  -2.73  -269.560889    3             
iter:   3  04:59:30  -4.38  -2.85  -269.519461    3             
iter:   4  05:00:35  -4.75  -3.24  -269.515313    3             
iter:   5  05:01:40  -4.74  -3.45  -269.513860    3             
iter:   6  05:02:44  -5.23  -3.53  -269.512968    3             
iter:   7  05:03:49  -4.92  -3.76  -269.512961    3             
iter:   8  05:04:54  -6.11  -3.75  -269.512565    2             
iter:   9  05:05:58  -5.38  -3.82  -269.512413    3             
iter:  10  05:07:03  -6.49  -4.21  -269.512291    2             
iter:  11  05:08:08  -6.53  -4.22  -269.512364    2             
iter:  12  05:09:13  -7.18  -4.42  -269.512325    2             
iter:  13  05:10:17  -7.51  -4.60  -269.512330    2             

Converged after 13 iterations.

Dipole moment: (46.943625, -3.493971, 0.467650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -619.029347
Potential:     +463.807623
External:        +0.000000
XC:            -124.996910
Entropy (-ST):   -0.523394
Local:          +10.968001
--------------------------
Free energy:   -269.774027
Extrapolated:  -269.512330

Fermi level: -1.93909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22177    0.23603
  0   296     -2.18499    0.23030
  0   297     -2.03299    0.17972
  0   298     -1.66837    0.01564

  1   295     -2.26020    0.24031
  1   296     -2.24121    0.23838
  1   297     -2.14033    0.22052
  1   298     -2.03120    0.17882



Forces in eV/Ang:
  0 Cu    0.00244   -0.00641    0.02828
  1 Cu    0.00424    0.00034    0.04652
  2 Cu    0.00401    0.00210    0.04653
  3 Cu   -0.00242    0.00133    0.04701
  4 Cu    0.01216   -0.01063   -0.02013
  5 Cu   -0.00582    0.01044   -0.00619
  6 Cu   -0.01173   -0.02537    0.00194
  7 Cu    0.00661   -0.00229    0.00814
  8 Cu    0.01100   -0.01353   -0.01975
  9 Cu   -0.00211    0.00132    0.00960
 10 Cu    0.00416   -0.00211   -0.00009
 11 Cu   -0.00544    0.01002   -0.01061
 12 Cu    0.00846   -0.01265   -0.01544
 13 Cu    0.02425    0.00240   -0.02598
 14 Cu    0.00655    0.00405    0.01228
 15 Cu    0.00564   -0.00779   -0.00905
 16 Cu   -0.00358    0.00103    0.05136
 17 Cu   -0.00033    0.00003    0.03425
 18 Cu    0.00146    0.00923    0.02895
 19 Cu   -0.00875    0.00005    0.04590
 20 Cu   -0.01129   -0.03129   -0.01705
 21 Cu   -0.00018   -0.02345   -0.00871
 22 Cu   -0.01540   -0.01667   -0.03682
 23 Cu    0.00162   -0.00238    0.00666
 24 Cu   -0.01008   -0.00081    0.00398
 25 Cu   -0.00190    0.01179    0.00453
 26 Cu    0.00084    0.00218    0.00831
 27 Cu   -0.00969   -0.01179    0.01632
 28 Cu    0.00672    0.00410   -0.00624
 29 Cu    0.00259   -0.01067    0.00986
 30 Cu   -0.00437    0.00040    0.05147
 31 Cu   -0.00030   -0.00083    0.04042
 32 Cu   -0.01491    0.00542   -0.01783
 33 Cu   -0.01411   -0.01201   -0.04344
 34 Cu   -0.00196   -0.00622   -0.04584
 35 Cu    0.00631    0.00524   -0.04798
 36 Cu   -0.00677   -0.00291    0.00560
 37 Cu   -0.03032    0.04669    0.03080
 38 Cu    0.00409    0.00206    0.04514
 39 Cu    0.01057   -0.00046    0.04810
 40 Cu   -0.01221   -0.01027   -0.05195
 41 Cu    0.00583   -0.00500   -0.03905
 42 Cu    0.00440   -0.01084   -0.04205
 43 Cu   -0.00063    0.00694    0.00503
 44 Cu    0.01165   -0.01756    0.00207
 45 Cu    0.00758    0.00600    0.01798
 46 Cu    0.00198   -0.01069    0.02046
 47 Cu    0.00724    0.00092   -0.00200
 48 H     0.01002    0.12098   -0.10906
 49 H    -0.03185   -0.01508    0.12314
 50 H    -0.01273   -0.01714   -0.03696
 51 H    -0.01247    0.01714   -0.00544
 52 H     0.00364   -0.01305    0.00808
 53 H     0.05400    0.02354   -0.02369
 54 H     0.00141    0.03594   -0.02056
 55 H     0.02988    0.04238    0.07407
 56 H     0.07701   -0.02758    0.06722
 57 H    -0.01290    0.02412    0.01167
 58 H    -0.01780    0.02102   -0.01363
 59 H    -0.01465    0.00454   -0.00885
 60 H     0.01448    0.00221    0.02409
 61 H     0.02039    0.01589    0.01968
 62 H     0.01039   -0.04461   -0.02471
 63 H     0.01136   -0.02050    0.00854
 64 H    -0.00307    0.00184    0.00535
 65 H     0.00102    0.01351   -0.00015
 66 O    -0.03134   -0.10577   -0.11895
 67 O     0.01329   -0.01214    0.01618
 68 O    -0.05832    0.01120    0.03274
 69 O     0.02220    0.01820    0.03433
 70 O    -0.01998    0.02174    0.00074
 71 O     0.03738    0.01187   -0.00853
 72 O     0.03137   -0.00486    0.02336
 73 O     0.00026    0.00676    0.00121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.151907    1.471844   14.197793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440630    3.685547   14.187793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730253    1.471475   14.201732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019315    3.683512   14.204706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294921    4.405018   16.336938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006509    2.188817   16.333324    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718912    4.422563   16.274416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439890    2.188329   16.309104    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730301    5.922634   14.190859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017767    8.141031   14.195251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296987    5.902841   14.201905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577977    8.147047   14.188387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582084    6.643268   16.276237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287515    8.855607   16.320627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010145    6.641512   16.309670    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298422    1.461678   14.213503    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578799    3.686028   14.197378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154136    4.416326   16.279964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577698    2.194436   16.352752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158775    5.912954   14.186537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438608    8.143938   14.183097    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717049    8.865916   16.271779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435935    6.641778   16.293893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149475    8.862959   16.276270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318616    1.738936   19.635041    ( 0.0000,  0.0000,  0.0000)
  49 H      7.378688    2.564446   18.038549    ( 0.0000,  0.0000,  0.0000)
  50 H      6.541628    2.456509   19.880099    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020513    4.625497   19.659915    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168778    4.546078   18.561096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750165    3.999421   19.672586    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361065    4.866990   18.523849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750019    1.499553   20.208439    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651989    3.081241   20.238056    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367525    6.177641   19.669258    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371785    7.068220   18.558088    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105314    6.825311   20.107036    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018271    8.997411   19.650286    ( 0.0000,  0.0000,  0.0000)
  61 H      4.163951    8.893117   18.552369    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790207    8.467717   19.693836    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357397    9.356577   18.527343    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668124    5.895007   20.066582    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602473    7.613704   20.078873    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487035    2.571916   19.400559    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032665    4.578007   19.564403    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342520    0.399113   19.543108    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184717    2.312666   20.605522    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498912    7.019445   19.564550    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029709    8.896542   19.556243    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314617    4.832029   19.539512    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110886    6.764530   20.458767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:24  -3.12   +inf  -269.619332    4             
iter:   2  05:14:29  -3.49  -2.67  -269.579120    3             
iter:   3  05:15:33  -4.31  -2.79  -269.523163    3             
iter:   4  05:16:38  -4.61  -3.20  -269.518784    3             
iter:   5  05:17:43  -4.80  -3.43  -269.516880    3             
iter:   6  05:18:48  -5.30  -3.52  -269.516201    3             
iter:   7  05:19:52  -4.97  -3.75  -269.516048    3             
iter:   8  05:20:57  -6.25  -3.75  -269.515685    2             
iter:   9  05:22:02  -5.47  -3.88  -269.515722    3             
iter:  10  05:23:07  -6.30  -4.20  -269.515553    2             
iter:  11  05:24:12  -6.55  -4.34  -269.515633    2             
iter:  12  05:25:16  -7.27  -4.42  -269.515585    2             
iter:  13  05:26:21  -6.83  -4.60  -269.515590    2             
iter:  14  05:27:26  -7.72  -4.71  -269.515570    2             

Converged after 14 iterations.

Dipole moment: (46.998216, -3.295473, 0.471981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.509041
Potential:     +463.389494
External:        +0.000000
XC:            -125.096603
Entropy (-ST):   -0.523090
Local:          +10.962126
--------------------------
Free energy:   -269.777115
Extrapolated:  -269.515570

Fermi level: -1.93445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.21804    0.23615
  0   296     -2.18108    0.23044
  0   297     -2.02917    0.18014
  0   298     -1.66287    0.01551

  1   295     -2.25712    0.24046
  1   296     -2.23613    0.23833
  1   297     -2.13488    0.22031
  1   298     -2.02671    0.17889



Forces in eV/Ang:
  0 Cu    0.00216   -0.00750    0.02849
  1 Cu    0.00368    0.00039    0.04551
  2 Cu    0.00445    0.00101    0.04666
  3 Cu   -0.00206    0.00136    0.04723
  4 Cu    0.00969   -0.00988   -0.02371
  5 Cu    0.00013    0.00499   -0.01939
  6 Cu   -0.01505   -0.02359   -0.01257
  7 Cu    0.00122   -0.00596   -0.00276
  8 Cu   -0.00242   -0.00512    0.00427
  9 Cu   -0.00274   -0.00014    0.00702
 10 Cu    0.00719   -0.00194   -0.00186
 11 Cu   -0.00055    0.00860   -0.00496
 12 Cu    0.00233    0.00365   -0.01411
 13 Cu    0.01450   -0.00393   -0.03293
 14 Cu    0.01075   -0.00509    0.00608
 15 Cu   -0.00316   -0.00597   -0.01835
 16 Cu   -0.00373    0.00236    0.05135
 17 Cu   -0.00021   -0.00020    0.03486
 18 Cu    0.00119    0.01033    0.02968
 19 Cu   -0.00891   -0.00026    0.04655
 20 Cu   -0.01087   -0.02958   -0.01937
 21 Cu   -0.00099   -0.02079   -0.01448
 22 Cu   -0.01449   -0.00988   -0.04648
 23 Cu   -0.00059   -0.00571    0.00565
 24 Cu   -0.00639   -0.00290    0.00403
 25 Cu    0.00041    0.00574    0.00738
 26 Cu    0.00123   -0.00093    0.00510
 27 Cu   -0.00850   -0.01284    0.01417
 28 Cu    0.01306    0.01197   -0.01712
 29 Cu    0.00576   -0.01485    0.00899
 30 Cu   -0.00458   -0.00066    0.05145
 31 Cu   -0.00009   -0.00076    0.03933
 32 Cu   -0.01468    0.00003   -0.03110
 33 Cu   -0.00817   -0.00919   -0.05570
 34 Cu    0.01015    0.00283   -0.02858
 35 Cu    0.00496   -0.00094   -0.03301
 36 Cu   -0.00390   -0.00594   -0.00237
 37 Cu   -0.02408    0.03524    0.06483
 38 Cu    0.00449    0.00334    0.04554
 39 Cu    0.01062   -0.00082    0.04870
 40 Cu   -0.01281   -0.01063   -0.05403
 41 Cu    0.00612   -0.00693   -0.04464
 42 Cu    0.00495   -0.01025   -0.04331
 43 Cu   -0.00212    0.00634    0.00618
 44 Cu    0.01106   -0.01625    0.00374
 45 Cu    0.01119    0.00274    0.01429
 46 Cu    0.00055   -0.01099    0.02159
 47 Cu   -0.00099    0.01683   -0.00901
 48 H     0.06856   -0.02077   -0.17920
 49 H    -0.04559   -0.05146    0.12825
 50 H    -0.06475    0.01188   -0.07416
 51 H     0.02215    0.00733   -0.00518
 52 H     0.00983   -0.02045    0.00877
 53 H     0.02660    0.00233   -0.02889
 54 H     0.00362    0.03246    0.02275
 55 H     0.00003   -0.00890    0.06097
 56 H     0.04690    0.04834    0.03690
 57 H    -0.02349    0.02584    0.00849
 58 H    -0.01850    0.01226   -0.01282
 59 H    -0.00601    0.00751   -0.01055
 60 H     0.03584   -0.00409    0.02424
 61 H     0.03590    0.02284   -0.01403
 62 H     0.02153   -0.03538   -0.00831
 63 H     0.02002   -0.02143    0.04656
 64 H    -0.00664    0.00470    0.00398
 65 H     0.00949    0.00722   -0.00538
 66 O    -0.10927    0.09210    0.02518
 67 O    -0.01090   -0.00019    0.01751
 68 O    -0.05620    0.01334   -0.00641
 69 O     0.11000   -0.03390   -0.02825
 70 O    -0.00767    0.01288   -0.00915
 71 O     0.00306    0.01507    0.04361
 72 O     0.03633    0.01261   -0.02637
 73 O    -0.01338    0.00799    0.00826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.155731    1.469093   14.191017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440715    3.686049   14.188680    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730429    1.471312   14.200879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018619    3.684912   14.202011    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297586    4.401786   16.330533    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010456    2.189112   16.326714    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720222    4.423694   16.274541    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443133    2.187146   16.307629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730906    5.922765   14.190434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016522    8.141041   14.194730    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296940    5.905068   14.200916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578300    8.147685   14.189030    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581586    6.641896   16.276605    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288082    8.854677   16.318707    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010789    6.640664   16.309167    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297160    1.459990   14.204807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580223    3.687772   14.188449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154185    4.415867   16.279886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579213    2.196855   16.336180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158993    5.913842   14.186363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440155    8.141731   14.182132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718257    8.866515   16.272182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436822    6.640281   16.294131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152145    8.860659   16.274855    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335089    1.747383   19.632854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.387349    2.565052   18.020258    ( 0.0000,  0.0000,  0.0000)
  50 H      6.562433    2.457271   19.871078    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019518    4.634719   19.660001    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167912    4.549793   18.564133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757955    4.004741   19.671711    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359405    4.876229   18.523721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754612    1.504723   20.236430    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652351    3.080720   20.264854    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368166    6.186737   19.671320    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371004    7.075867   18.558928    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099276    6.827658   20.109089    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020247    8.998013   19.653473    ( 0.0000,  0.0000,  0.0000)
  61 H      4.163037    8.890294   18.552972    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787771    8.466500   19.690029    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357179    9.359346   18.530633    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665200    5.894443   20.067524    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598328    7.616565   20.080036    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487376    2.570795   19.381255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030653    4.581715   19.567537    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340214    0.399366   19.544094    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187036    2.314238   20.636182    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498236    7.025838   19.565440    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030276    8.896819   19.559109    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318571    4.838777   19.538339    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106398    6.765981   20.460157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:09  -3.08   +inf  -269.623511    4             
iter:   2  05:30:13  -3.46  -2.66  -269.575894    3             
iter:   3  05:31:18  -4.23  -2.78  -269.518025    3             
iter:   4  05:32:23  -4.64  -3.20  -269.512850    3             
iter:   5  05:33:28  -4.64  -3.41  -269.511380    3             
iter:   6  05:34:33  -5.16  -3.45  -269.510218    3             
iter:   7  05:35:37  -4.81  -3.68  -269.509996    3             
iter:   8  05:36:42  -5.98  -3.73  -269.509636    2             
iter:   9  05:37:47  -5.31  -3.76  -269.509340    3             
iter:  10  05:38:52  -6.61  -4.17  -269.509241    2             
iter:  11  05:39:57  -6.40  -4.17  -269.509323    3             
iter:  12  05:41:01  -7.00  -4.35  -269.509266    2             
iter:  13  05:42:06  -7.51  -4.54  -269.509275    2             

Converged after 13 iterations.

Dipole moment: (47.051086, -3.145033, 0.460657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.925957
Potential:     +462.929639
External:        +0.000000
XC:            -125.223323
Entropy (-ST):   -0.522756
Local:          +10.971743
--------------------------
Free energy:   -269.770653
Extrapolated:  -269.509275

Fermi level: -1.94249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22722    0.23629
  0   296     -2.18914    0.23044
  0   297     -2.03755    0.18031
  0   298     -1.67061    0.01547

  1   295     -2.26709    0.24063
  1   296     -2.24364    0.23827
  1   297     -2.14149    0.21994
  1   298     -2.03505    0.17904



Forces in eV/Ang:
  0 Cu    0.00244   -0.00650    0.02714
  1 Cu    0.00482   -0.00056    0.04409
  2 Cu    0.00410    0.00269    0.04544
  3 Cu   -0.00281    0.00024    0.04622
  4 Cu    0.00778   -0.01115   -0.02693
  5 Cu    0.00662    0.00083   -0.03293
  6 Cu   -0.01971   -0.02341   -0.03288
  7 Cu   -0.00430   -0.00897   -0.01704
  8 Cu   -0.01704    0.00585    0.03434
  9 Cu   -0.00164   -0.00283    0.00479
 10 Cu    0.00890   -0.00276   -0.00221
 11 Cu    0.00555    0.00350    0.00265
 12 Cu   -0.00484    0.02252   -0.00331
 13 Cu    0.00414   -0.00853   -0.02250
 14 Cu    0.01268   -0.01468    0.00853
 15 Cu   -0.01595   -0.00200   -0.01812
 16 Cu   -0.00314    0.00088    0.04958
 17 Cu   -0.00054    0.00037    0.03323
 18 Cu    0.00161    0.00927    0.02854
 19 Cu   -0.00854    0.00050    0.04539
 20 Cu   -0.01000   -0.02576   -0.02052
 21 Cu   -0.00008   -0.01977   -0.01934
 22 Cu   -0.01469   -0.00278   -0.05787
 23 Cu   -0.00231   -0.00882    0.00975
 24 Cu    0.00067   -0.00340    0.00812
 25 Cu    0.00275   -0.00168    0.01094
 26 Cu    0.00120   -0.00424    0.00326
 27 Cu   -0.00288   -0.01032    0.01944
 28 Cu    0.01935    0.01984   -0.01862
 29 Cu    0.00700   -0.01406    0.01336
 30 Cu   -0.00456    0.00116    0.05027
 31 Cu   -0.00047   -0.00144    0.03754
 32 Cu   -0.01399   -0.00472   -0.04848
 33 Cu   -0.00137   -0.00956   -0.07125
 34 Cu    0.02192    0.01241    0.00285
 35 Cu    0.00178   -0.00810   -0.00031
 36 Cu   -0.00082   -0.00799   -0.00649
 37 Cu   -0.01016    0.00850    0.07856
 38 Cu    0.00345    0.00178    0.04406
 39 Cu    0.01057   -0.00001    0.04739
 40 Cu   -0.01465   -0.00880   -0.05545
 41 Cu    0.00759   -0.00686   -0.05024
 42 Cu    0.00476   -0.01183   -0.04249
 43 Cu   -0.00332    0.00297    0.01095
 44 Cu    0.00827   -0.00831    0.01152
 45 Cu    0.01221   -0.00467    0.01723
 46 Cu   -0.00107   -0.00704    0.02508
 47 Cu   -0.01028    0.03024   -0.00737
 48 H    -0.03894    0.04961   -0.24505
 49 H    -0.06948   -0.05808    0.08872
 50 H    -0.24969   -0.00001   -0.00828
 51 H    -0.01211   -0.00040    0.00418
 52 H     0.01537   -0.02853    0.03050
 53 H     0.01082    0.00961   -0.03310
 54 H     0.01281    0.03612   -0.02245
 55 H    -0.02826   -0.07035    0.03554
 56 H     0.09191    0.00304    0.06249
 57 H    -0.01913    0.00734    0.00258
 58 H    -0.01684    0.00082   -0.00757
 59 H    -0.01125    0.00875   -0.00186
 60 H     0.01164   -0.00120    0.02793
 61 H     0.03096    0.03335    0.06223
 62 H     0.01096   -0.02158    0.01140
 63 H     0.03004   -0.01904   -0.01932
 64 H    -0.01069    0.01281    0.00632
 65 H     0.00580    0.00652   -0.00633
 66 O     0.21675    0.03371    0.11997
 67 O     0.05614   -0.01898   -0.01409
 68 O    -0.03613    0.02374    0.05156
 69 O     0.09612    0.08412   -0.23872
 70 O    -0.02286    0.01404   -0.02350
 71 O     0.04034    0.01765   -0.04568
 72 O    -0.00066   -0.00969    0.01890
 73 O    -0.00083   -0.00452   -0.00047

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.155536    1.469155   14.191390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440696    3.686003   14.188708    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730568    1.471274   14.200838    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018716    3.684928   14.202046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297633    4.401887   16.330589    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010546    2.188950   16.326463    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720397    4.423513   16.274538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443077    2.187079   16.307321    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730893    5.922661   14.190502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016536    8.140979   14.194779    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296979    5.904990   14.201055    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578315    8.147636   14.189038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581573    6.641735   16.276731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288307    8.854788   16.318391    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010897    6.640432   16.309250    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297426    1.460106   14.204798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580263    3.687661   14.188384    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154248    4.415747   16.279720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579139    2.196915   16.337111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158959    5.913855   14.186466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440264    8.141620   14.182199    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718417    8.866408   16.272265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436846    6.640166   16.294322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152084    8.860896   16.274634    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334599    1.748320   19.630841    ( 0.0000,  0.0000,  0.0000)
  49 H      7.386074    2.565096   18.018396    ( 0.0000,  0.0000,  0.0000)
  50 H      6.560887    2.457659   19.871558    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019324    4.634883   19.660065    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168048    4.549594   18.564530    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757978    4.004723   19.671529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359474    4.876520   18.523574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754050    1.504071   20.237351    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652956    3.080620   20.266038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368031    6.186733   19.671368    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370855    7.075836   18.558934    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099099    6.827733   20.109200    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020299    8.997928   19.653747    ( 0.0000,  0.0000,  0.0000)
  61 H      4.163352    8.890584   18.553682    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787942    8.466298   19.690192    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357368    9.359259   18.530496    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665047    5.894558   20.067631    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598362    7.616668   20.080004    ( 0.0000,  0.0000,  0.0000)
  66 O      7.489916    2.571679   19.383564    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031177    4.581764   19.567387    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340014    0.399527   19.544603    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187389    2.315100   20.634670    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498061    7.025938   19.565217    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030634    8.896859   19.558625    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318543    4.838658   19.538538    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106358    6.765946   20.460187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:15  -4.98   +inf  -269.512391    2             
iter:   2  05:46:20  -5.59  -3.71  -269.512227    2             
iter:   3  05:47:25  -6.08  -3.82  -269.511704    2             
iter:   4  05:48:29  -5.41  -4.01  -269.511839    2             
iter:   5  05:49:34  -6.18  -4.26  -269.511565    2             
iter:   6  05:50:39  -6.31  -4.41  -269.511536    2             
iter:   7  05:51:43  -6.99  -4.56  -269.511521    2             
iter:   8  05:52:48  -7.54  -4.73  -269.511503    2             

Converged after 8 iterations.

Dipole moment: (47.048197, -3.164548, 0.462090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.798825
Potential:     +462.839841
External:        +0.000000
XC:            -125.250315
Entropy (-ST):   -0.522855
Local:          +10.959224
--------------------------
Free energy:   -269.772931
Extrapolated:  -269.511503

Fermi level: -1.94195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22651    0.23627
  0   296     -2.18839    0.23040
  0   297     -2.03692    0.18027
  0   298     -1.66993    0.01545

  1   295     -2.26632    0.24061
  1   296     -2.24306    0.23827
  1   297     -2.14071    0.21987
  1   298     -2.03434    0.17896



Forces in eV/Ang:
  0 Cu    0.00251   -0.00629    0.02742
  1 Cu    0.00430   -0.00033    0.04389
  2 Cu    0.00411    0.00259    0.04574
  3 Cu   -0.00236    0.00066    0.04647
  4 Cu    0.00734   -0.01039   -0.02818
  5 Cu    0.00608    0.00098   -0.03305
  6 Cu   -0.02036   -0.02287   -0.03511
  7 Cu   -0.00427   -0.00923   -0.01861
  8 Cu   -0.01543    0.00540    0.03041
  9 Cu   -0.00128   -0.00316    0.00148
 10 Cu    0.00753   -0.00258   -0.00482
 11 Cu    0.00442    0.00328   -0.00037
 12 Cu   -0.00590    0.02045   -0.00765
 13 Cu    0.00146   -0.00873   -0.02545
 14 Cu    0.01124   -0.01692    0.00147
 15 Cu   -0.01057   -0.00260   -0.02255
 16 Cu   -0.00359    0.00089    0.04996
 17 Cu   -0.00051    0.00033    0.03423
 18 Cu    0.00149    0.00900    0.02929
 19 Cu   -0.00866    0.00027    0.04638
 20 Cu   -0.00985   -0.02639   -0.02134
 21 Cu   -0.00072   -0.01943   -0.02040
 22 Cu   -0.01425   -0.00194   -0.05867
 23 Cu   -0.00269   -0.00837    0.00560
 24 Cu    0.00189   -0.00344    0.00463
 25 Cu    0.00294   -0.00101    0.00691
 26 Cu    0.00170   -0.00439    0.00073
 27 Cu   -0.00284   -0.00747    0.01086
 28 Cu    0.01704    0.01782   -0.02283
 29 Cu    0.00790   -0.01166    0.00671
 30 Cu   -0.00465    0.00098    0.05041
 31 Cu   -0.00038   -0.00137    0.03676
 32 Cu   -0.01322   -0.00537   -0.04970
 33 Cu   -0.00028   -0.00949   -0.07250
 34 Cu    0.02111    0.01131    0.00100
 35 Cu    0.00255   -0.00733   -0.00148
 36 Cu    0.00117   -0.00649   -0.01309
 37 Cu   -0.01286    0.00963    0.07809
 38 Cu    0.00404    0.00185    0.04462
 39 Cu    0.01064   -0.00031    0.04843
 40 Cu   -0.01461   -0.00928   -0.05614
 41 Cu    0.00752   -0.00784   -0.05138
 42 Cu    0.00498   -0.01174   -0.04320
 43 Cu   -0.00290    0.00313    0.00735
 44 Cu    0.00652   -0.00753    0.00843
 45 Cu    0.01169   -0.00213    0.00907
 46 Cu   -0.00168   -0.00652    0.01818
 47 Cu   -0.00846    0.02729   -0.01279
 48 H    -0.00387   -0.01001   -0.21358
 49 H    -0.06589   -0.05368    0.07343
 50 H    -0.17815    0.00575   -0.02862
 51 H     0.00999   -0.00134    0.00102
 52 H     0.01821   -0.02759    0.01166
 53 H     0.00233   -0.00562   -0.03044
 54 H     0.01292    0.03381   -0.00813
 55 H    -0.02075   -0.04808    0.03909
 56 H     0.05242    0.05157    0.03133
 57 H    -0.01963    0.00886    0.00092
 58 H    -0.01624    0.00036   -0.01503
 59 H    -0.00831    0.00805   -0.00256
 60 H     0.01838   -0.00304    0.02349
 61 H     0.03527    0.03337    0.02214
 62 H     0.01260   -0.01901    0.01124
 63 H     0.02912   -0.02110    0.00433
 64 H    -0.01177    0.00806    0.00285
 65 H     0.00823    0.00345   -0.00591
 66 O     0.05527    0.09219    0.14872
 67 O     0.02379    0.00417    0.00920
 68 O    -0.02666    0.01732    0.01706
 69 O     0.09272   -0.00805   -0.15793
 70 O    -0.00664    0.01544   -0.00726
 71 O     0.02030    0.01535    0.01397
 72 O     0.01140    0.00679    0.00701
 73 O     0.00341    0.00566    0.00763

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.155162    1.469277   14.192098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440662    3.685911   14.188732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730821    1.471203   14.200729    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018888    3.684965   14.202078    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297684    4.402112   16.330625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010681    2.188643   16.325924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720721    4.423126   16.274477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442992    2.186951   16.306680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730859    5.922458   14.190602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016577    8.140860   14.194850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297058    5.904857   14.201283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578352    8.147535   14.189033    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581540    6.641458   16.276911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288730    8.855020   16.317738    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011116    6.640016   16.309358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297946    1.460335   14.204773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580347    3.687452   14.188259    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154377    4.415533   16.279337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578947    2.197058   16.338963    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158895    5.913889   14.186635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440457    8.141411   14.182315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718725    8.866238   16.272369    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436877    6.639953   16.294652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151964    8.861368   16.274167    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334047    1.749387   19.626944    ( 0.0000,  0.0000,  0.0000)
  49 H      7.383699    2.565035   18.015306    ( 0.0000,  0.0000,  0.0000)
  50 H      6.558247    2.458394   19.872117    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019211    4.635151   19.660150    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168367    4.549167   18.565088    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757950    4.004541   19.671138    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359636    4.877112   18.523411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753077    1.502981   20.239089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653829    3.081031   20.267910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367730    6.186768   19.671439    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370550    7.075779   18.558832    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098792    6.827882   20.109377    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020503    8.997755   19.654257    ( 0.0000,  0.0000,  0.0000)
  61 H      4.164048    8.891194   18.554635    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788295    8.465911   19.690509    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357783    9.359023   18.530476    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664737    5.894742   20.067796    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598468    7.616830   20.079932    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493099    2.574003   19.388265    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031879    4.582061   19.567360    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339658    0.399806   19.545243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188271    2.315770   20.632235    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497879    7.026172   19.564948    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031149    8.896958   19.558344    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318633    4.838617   19.538806    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106338    6.765990   20.460333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:45  -4.55   +inf  -269.518977    3             
iter:   2  05:55:49  -4.82  -3.36  -269.517399    2             
iter:   3  05:56:54  -5.76  -3.48  -269.514783    2             
iter:   4  05:57:59  -5.39  -3.96  -269.514552    3             
iter:   5  05:59:04  -6.34  -4.14  -269.514391    2             
iter:   6  06:00:09  -5.89  -4.21  -269.514479    2             
iter:   7  06:01:13  -6.37  -4.36  -269.514390    2             
iter:   8  06:02:18  -7.15  -4.62  -269.514379    2             
iter:   9  06:03:23  -7.54  -4.74  -269.514370    2             

Converged after 9 iterations.

Dipole moment: (47.038865, -3.207245, 0.457461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.908731
Potential:     +462.951314
External:        +0.000000
XC:            -125.252637
Entropy (-ST):   -0.522831
Local:          +10.957099
--------------------------
Free energy:   -269.775785
Extrapolated:  -269.514370

Fermi level: -1.94552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23009    0.23627
  0   296     -2.19153    0.23032
  0   297     -2.04011    0.18007
  0   298     -1.67382    0.01549

  1   295     -2.26990    0.24061
  1   296     -2.24662    0.23827
  1   297     -2.14415    0.21984
  1   298     -2.03807    0.17904



Forces in eV/Ang:
  0 Cu    0.00229   -0.00686    0.02838
  1 Cu    0.00412   -0.00039    0.04483
  2 Cu    0.00445    0.00213    0.04678
  3 Cu   -0.00248    0.00059    0.04723
  4 Cu    0.00708   -0.01070   -0.02661
  5 Cu    0.00523    0.00081   -0.02954
  6 Cu   -0.02033   -0.02297   -0.03410
  7 Cu   -0.00419   -0.00979   -0.01676
  8 Cu   -0.01324    0.00437    0.02748
  9 Cu   -0.00091   -0.00296    0.00204
 10 Cu    0.00660   -0.00406   -0.00336
 11 Cu    0.00402    0.00260    0.00035
 12 Cu   -0.00633    0.02001   -0.00524
 13 Cu   -0.00085   -0.00839   -0.02075
 14 Cu    0.00901   -0.01498    0.00533
 15 Cu   -0.00610   -0.00305   -0.01827
 16 Cu   -0.00358    0.00137    0.05062
 17 Cu   -0.00018    0.00035    0.03492
 18 Cu    0.00130    0.00959    0.02982
 19 Cu   -0.00907    0.00043    0.04693
 20 Cu   -0.01011   -0.02638   -0.01962
 21 Cu   -0.00072   -0.01884   -0.01891
 22 Cu   -0.01400   -0.00168   -0.05727
 23 Cu   -0.00301   -0.00675    0.00742
 24 Cu    0.00143   -0.00287    0.00610
 25 Cu    0.00274   -0.00042    0.00706
 26 Cu    0.00249   -0.00461    0.00134
 27 Cu   -0.00111   -0.00510    0.01414
 28 Cu    0.01391    0.01333   -0.01810
 29 Cu    0.00584   -0.00848    0.01052
 30 Cu   -0.00476    0.00055    0.05133
 31 Cu   -0.00012   -0.00140    0.03789
 32 Cu   -0.01221   -0.00560   -0.04779
 33 Cu    0.00007   -0.01039   -0.07084
 34 Cu    0.01887    0.00980    0.00185
 35 Cu    0.00262   -0.00659    0.00127
 36 Cu    0.00350   -0.00290   -0.00958
 37 Cu   -0.01412    0.00965    0.07994
 38 Cu    0.00421    0.00230    0.04528
 39 Cu    0.01075   -0.00019    0.04906
 40 Cu   -0.01389   -0.00895   -0.05433
 41 Cu    0.00728   -0.00772   -0.04936
 42 Cu    0.00471   -0.01116   -0.04148
 43 Cu   -0.00182    0.00320    0.00839
 44 Cu    0.00604   -0.00638    0.01006
 45 Cu    0.00993   -0.00355    0.01190
 46 Cu   -0.00091   -0.00476    0.02131
 47 Cu   -0.00469    0.02115   -0.00705
 48 H     0.03198   -0.06974   -0.16459
 49 H    -0.05857   -0.04352    0.05294
 50 H    -0.08713    0.00698   -0.04480
 51 H     0.03238   -0.00261   -0.00108
 52 H     0.02206   -0.02755   -0.00486
 53 H    -0.00423   -0.02018   -0.02651
 54 H     0.01247    0.03325    0.01358
 55 H    -0.01308   -0.02045    0.03817
 56 H     0.01255    0.09232   -0.00099
 57 H    -0.02009    0.01015   -0.00011
 58 H    -0.01597    0.00058   -0.01677
 59 H    -0.00227    0.00705   -0.00470
 60 H     0.02419   -0.00279    0.01848
 61 H     0.03842    0.03412   -0.01571
 62 H     0.01467   -0.01210    0.01048
 63 H     0.02862   -0.02343    0.03196
 64 H    -0.01031    0.00479    0.00052
 65 H     0.01092   -0.00017   -0.00392
 66 O    -0.10338    0.14581    0.11778
 67 O    -0.01276    0.00953    0.02897
 68 O    -0.01517    0.00086   -0.02041
 69 O     0.12613   -0.08381   -0.11851
 70 O    -0.00401    0.00985   -0.00521
 71 O     0.00154    0.01573    0.05948
 72 O     0.02395    0.02579   -0.02110
 73 O    -0.00607    0.01282    0.00843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.154646    1.469445   14.193093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440619    3.685779   14.188764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731163    1.471081   14.200575    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019120    3.685017   14.202117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297717    4.402474   16.330655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010821    2.188211   16.325166    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721155    4.422569   16.274424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442914    2.186766   16.305792    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730798    5.922182   14.190762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016637    8.140699   14.194967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297171    5.904690   14.201596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578419    8.147383   14.189027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581510    6.641109   16.277198    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289302    8.855331   16.316838    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011410    6.639478   16.309548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298678    1.460657   14.204750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580469    3.687163   14.188122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154586    4.415279   16.278804    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578621    2.197287   16.341712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158814    5.913947   14.186885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440722    8.141127   14.182511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719150    8.866000   16.272545    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436916    6.639673   16.295170    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151829    8.862004   16.273558    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333902    1.749754   19.621744    ( 0.0000,  0.0000,  0.0000)
  49 H      7.380445    2.564887   18.011249    ( 0.0000,  0.0000,  0.0000)
  50 H      6.555500    2.459412   19.872448    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019468    4.635474   19.660227    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168914    4.548504   18.565582    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757802    4.004037   19.670562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359895    4.878003   18.523491    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751843    1.501797   20.241512    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654525    3.082471   20.269950    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367249    6.186874   19.671516    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370092    7.075708   18.558587    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098444    6.828095   20.109566    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020939    8.997513   19.654938    ( 0.0000,  0.0000,  0.0000)
  61 H      4.165153    8.892133   18.555341    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788842    8.465424   19.690954    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358430    9.358592   18.530902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664298    5.894956   20.067981    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598682    7.616999   20.079843    ( 0.0000,  0.0000,  0.0000)
  66 O      7.494878    2.578305   19.394716    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032309    4.582624   19.567700    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339258    0.400004   19.545552    ( 0.0000,  0.0000,  0.0000)
  69 O      5.190197    2.315307   20.629227    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497711    7.026475   19.564654    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031596    8.897142   19.558829    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319000    4.838894   19.538792    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106223    6.766199   20.460595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:06  -4.42   +inf  -269.518833    2             
iter:   2  06:06:10  -5.76  -3.77  -269.518439    2             
iter:   3  06:07:15  -5.51  -3.84  -269.518579    3             
iter:   4  06:08:20  -5.46  -3.71  -269.518021    3             
iter:   5  06:09:25  -5.95  -4.00  -269.517807    3             
iter:   6  06:10:30  -6.35  -4.22  -269.517798    2             
iter:   7  06:11:34  -6.42  -4.25  -269.517720    2             
iter:   8  06:12:39  -7.37  -4.39  -269.517710    2             
iter:   9  06:13:44  -6.84  -4.50  -269.517747    2             
iter:  10  06:14:48  -8.26  -4.77  -269.517733    2             

Converged after 10 iterations.

Dipole moment: (47.022865, -3.272412, 0.451585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.917055
Potential:     +462.960517
External:        +0.000000
XC:            -125.254876
Entropy (-ST):   -0.522893
Local:          +10.955127
--------------------------
Free energy:   -269.779180
Extrapolated:  -269.517733

Fermi level: -1.95098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23552    0.23627
  0   296     -2.19646    0.23023
  0   297     -2.04517    0.17987
  0   298     -1.67949    0.01552

  1   295     -2.27526    0.24060
  1   296     -2.25200    0.23826
  1   297     -2.14915    0.21972
  1   298     -2.04359    0.17907



Forces in eV/Ang:
  0 Cu    0.00251   -0.00651    0.02755
  1 Cu    0.00443    0.00032    0.04439
  2 Cu    0.00424    0.00259    0.04598
  3 Cu   -0.00262    0.00130    0.04673
  4 Cu    0.00736   -0.01029   -0.02704
  5 Cu    0.00409    0.00214   -0.02782
  6 Cu   -0.02039   -0.02247   -0.03546
  7 Cu   -0.00328   -0.00894   -0.01730
  8 Cu   -0.01145    0.00525    0.02268
  9 Cu   -0.00045   -0.00292    0.00033
 10 Cu    0.00595   -0.00347   -0.00438
 11 Cu    0.00433    0.00150   -0.00095
 12 Cu   -0.00562    0.01679   -0.00678
 13 Cu   -0.00121   -0.00584   -0.01889
 14 Cu    0.00717   -0.01428    0.00504
 15 Cu   -0.00340   -0.00163   -0.01654
 16 Cu   -0.00363    0.00085    0.05011
 17 Cu   -0.00031   -0.00036    0.03422
 18 Cu    0.00152    0.00920    0.02907
 19 Cu   -0.00904   -0.00022    0.04614
 20 Cu   -0.01022   -0.02699   -0.01987
 21 Cu   -0.00027   -0.01965   -0.01910
 22 Cu   -0.01421   -0.00264   -0.05748
 23 Cu   -0.00251   -0.00689    0.00672
 24 Cu    0.00224   -0.00225    0.00457
 25 Cu    0.00266   -0.00168    0.00469
 26 Cu    0.00269   -0.00439   -0.00015
 27 Cu    0.00075   -0.00380    0.01204
 28 Cu    0.01190    0.01035   -0.01633
 29 Cu    0.00496   -0.00675    0.01004
 30 Cu   -0.00477    0.00106    0.05056
 31 Cu   -0.00031   -0.00072    0.03756
 32 Cu   -0.01150   -0.00455   -0.04830
 33 Cu    0.00008   -0.01093   -0.07123
 34 Cu    0.01649    0.00980    0.00189
 35 Cu    0.00201   -0.00579    0.00396
 36 Cu    0.00382   -0.00187   -0.01152
 37 Cu   -0.01443    0.01046    0.07457
 38 Cu    0.00403    0.00178    0.04469
 39 Cu    0.01081   -0.00084    0.04832
 40 Cu   -0.01383   -0.00920   -0.05441
 41 Cu    0.00767   -0.00826   -0.04952
 42 Cu    0.00445   -0.01206   -0.04136
 43 Cu   -0.00134    0.00121    0.00712
 44 Cu    0.00491   -0.00479    0.00889
 45 Cu    0.00847   -0.00345    0.01187
 46 Cu   -0.00107   -0.00441    0.01865
 47 Cu   -0.00275    0.01593   -0.00710
 48 H     0.01862   -0.05972   -0.12192
 49 H    -0.05355   -0.02740    0.02663
 50 H    -0.02685    0.00051   -0.03785
 51 H     0.02978   -0.00300   -0.00020
 52 H     0.02361   -0.02728   -0.00456
 53 H    -0.00141   -0.01780   -0.02417
 54 H     0.01277    0.03282    0.02059
 55 H    -0.01627   -0.01127    0.02407
 56 H     0.01327    0.06923   -0.00611
 57 H    -0.01743    0.00716   -0.00079
 58 H    -0.01497    0.00048   -0.01360
 59 H     0.00166    0.00589   -0.00513
 60 H     0.02173   -0.00099    0.01498
 61 H     0.03587    0.03535   -0.01744
 62 H     0.01300   -0.00599    0.00901
 63 H     0.02804   -0.02470    0.03399
 64 H    -0.00677    0.00518    0.00088
 65 H     0.01064    0.00005   -0.00154
 66 O    -0.14711    0.11908    0.07367
 67 O    -0.01575    0.00743    0.03048
 68 O    -0.00942   -0.00417   -0.02743
 69 O     0.10900   -0.06127   -0.08872
 70 O    -0.00532    0.00781   -0.00497
 71 O    -0.00298    0.01246    0.06077
 72 O     0.01847    0.01992   -0.02527
 73 O    -0.01010    0.01006    0.00671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.154018    1.469667   14.194301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440573    3.685612   14.188784    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731573    1.470921   14.200370    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019407    3.685073   14.202142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297720    4.402957   16.330640    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010952    2.187710   16.324225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721660    4.421865   16.274396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442853    2.186556   16.304715    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730715    5.921835   14.190980    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016726    8.140513   14.195115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297315    5.904487   14.201951    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578517    8.147185   14.189005    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581502    6.640721   16.277577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289984    8.855700   16.315751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011758    6.638863   16.309825    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299574    1.461071   14.204740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580615    3.686813   14.188023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154860    4.415008   16.278124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578153    2.197615   16.345230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158723    5.914006   14.187198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441036    8.140797   14.182779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719659    8.865710   16.272813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436954    6.639345   16.295849    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151692    8.862749   16.272845    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333989    1.749493   19.615720    ( 0.0000,  0.0000,  0.0000)
  49 H      7.376536    2.564721   18.006552    ( 0.0000,  0.0000,  0.0000)
  50 H      6.553196    2.460528   19.872522    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020059    4.635808   19.660302    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169709    4.547591   18.566003    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757595    4.003280   19.669799    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360265    4.879198   18.523875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750374    1.500621   20.244278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655146    3.084621   20.271965    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366617    6.187025   19.671587    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369492    7.075631   18.558228    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098122    6.828357   20.109733    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021582    8.997245   19.655741    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166621    8.893422   18.555778    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789540    8.464911   19.691493    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359323    9.357932   18.531769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663792    5.895208   20.068180    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599002    7.617168   20.079759    ( 0.0000,  0.0000,  0.0000)
  66 O      7.494687    2.584025   19.402030    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032455    4.583361   19.568410    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338850    0.400083   19.545458    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193045    2.314068   20.625827    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497522    7.026829   19.564334    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031933    8.897397   19.560063    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319561    4.839399   19.538455    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105972    6.766527   20.460938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:31  -4.29   +inf  -269.522595    3             
iter:   2  06:17:36  -5.65  -3.71  -269.521925    3             
iter:   3  06:18:41  -5.39  -3.80  -269.522540    3             
iter:   4  06:19:46  -5.46  -3.56  -269.521227    3             
iter:   5  06:20:50  -5.99  -3.99  -269.521090    3             
iter:   6  06:21:55  -6.21  -4.18  -269.521066    2             
iter:   7  06:23:00  -6.44  -4.22  -269.520955    2             
iter:   8  06:24:04  -7.08  -4.32  -269.520951    2             
iter:   9  06:25:09  -7.11  -4.50  -269.520983    2             
iter:  10  06:26:13  -7.20  -4.72  -269.521020    2             
iter:  11  06:27:18  -8.18  -4.74  -269.520998    2             

Converged after 11 iterations.

Dipole moment: (47.004179, -3.360594, 0.442754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.031871
Potential:     +463.057546
External:        +0.000000
XC:            -125.240960
Entropy (-ST):   -0.522933
Local:          +10.955754
--------------------------
Free energy:   -269.782465
Extrapolated:  -269.520998

Fermi level: -1.95833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24278    0.23626
  0   296     -2.20317    0.23011
  0   297     -2.05201    0.17961
  0   298     -1.68717    0.01557

  1   295     -2.28248    0.24059
  1   296     -2.25928    0.23825
  1   297     -2.15614    0.21962
  1   298     -2.05105    0.17913



Forces in eV/Ang:
  0 Cu    0.00256   -0.00701    0.02806
  1 Cu    0.00447    0.00000    0.04502
  2 Cu    0.00426    0.00222    0.04662
  3 Cu   -0.00271    0.00098    0.04711
  4 Cu    0.00740   -0.01039   -0.02688
  5 Cu    0.00284    0.00191   -0.02515
  6 Cu   -0.02042   -0.02252   -0.03648
  7 Cu   -0.00254   -0.00979   -0.01702
  8 Cu   -0.00865    0.00384    0.01703
  9 Cu    0.00049   -0.00258   -0.00152
 10 Cu    0.00475   -0.00481   -0.00492
 11 Cu    0.00390    0.00055   -0.00241
 12 Cu   -0.00437    0.01288   -0.00521
 13 Cu   -0.00063   -0.00418   -0.01387
 14 Cu    0.00507   -0.01199    0.00698
 15 Cu   -0.00142   -0.00147   -0.01169
 16 Cu   -0.00373    0.00118    0.05061
 17 Cu   -0.00024    0.00001    0.03484
 18 Cu    0.00156    0.00971    0.02932
 19 Cu   -0.00927    0.00015    0.04665
 20 Cu   -0.01035   -0.02710   -0.01931
 21 Cu   -0.00010   -0.01880   -0.01852
 22 Cu   -0.01417   -0.00207   -0.05689
 23 Cu   -0.00206   -0.00480    0.00598
 24 Cu    0.00274   -0.00182    0.00308
 25 Cu    0.00229   -0.00074    0.00210
 26 Cu    0.00306   -0.00434   -0.00166
 27 Cu    0.00283   -0.00085    0.01137
 28 Cu    0.00973    0.00689   -0.01187
 29 Cu    0.00355   -0.00340    0.01042
 30 Cu   -0.00482    0.00070    0.05117
 31 Cu   -0.00028   -0.00108    0.03824
 32 Cu   -0.01044   -0.00514   -0.04795
 33 Cu    0.00030   -0.01213   -0.07089
 34 Cu    0.01324    0.00728    0.00218
 35 Cu    0.00155   -0.00438    0.00675
 36 Cu    0.00373   -0.00066   -0.01041
 37 Cu   -0.01367    0.00927    0.06654
 38 Cu    0.00408    0.00212    0.04513
 39 Cu    0.01098   -0.00047    0.04894
 40 Cu   -0.01342   -0.00900   -0.05361
 41 Cu    0.00780   -0.00829   -0.04860
 42 Cu    0.00418   -0.01136   -0.04054
 43 Cu   -0.00036    0.00099    0.00539
 44 Cu    0.00380   -0.00308    0.00772
 45 Cu    0.00667   -0.00408    0.01320
 46 Cu   -0.00091   -0.00253    0.01663
 47 Cu   -0.00078    0.00961   -0.00482
 48 H    -0.04250    0.02216   -0.09244
 49 H    -0.05327   -0.00763   -0.00265
 50 H    -0.01675   -0.01204   -0.00679
 51 H     0.00514   -0.00158    0.00275
 52 H     0.02204   -0.02622    0.01393
 53 H     0.00777   -0.00093   -0.02380
 54 H     0.01394    0.03324    0.00914
 55 H    -0.02352   -0.01302    0.00578
 56 H     0.04722   -0.00092    0.01096
 57 H    -0.01297    0.00200   -0.00151
 58 H    -0.01333    0.00027   -0.00688
 59 H     0.00117    0.00475   -0.00317
 60 H     0.01112    0.00137    0.01369
 61 H     0.02817    0.03685    0.01756
 62 H     0.00780   -0.00260    0.00659
 63 H     0.02768   -0.02588    0.00829
 64 H    -0.00331    0.00782    0.00291
 65 H     0.00664    0.00409    0.00068
 66 O    -0.05278    0.01618    0.02241
 67 O     0.01124    0.00181    0.00840
 68 O    -0.00698    0.00047   -0.00629
 69 O     0.05185    0.02551   -0.06581
 70 O    -0.00901    0.00767   -0.00865
 71 O     0.00945    0.00721    0.01565
 72 O     0.00178   -0.00152   -0.00763
 73 O    -0.00488    0.00169    0.00295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|              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     1.153312    1.469928   14.195659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440539    3.685417   14.188770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732029    1.470699   14.200103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019738    3.685125   14.202130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297680    4.403555   16.330573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011069    2.187175   16.323159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722203    4.421036   16.274452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442807    2.186331   16.303531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730612    5.921446   14.191259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016852    8.140310   14.195287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297483    5.904274   14.202311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578654    8.146937   14.188950    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581545    6.640345   16.278073    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290756    8.856112   16.314553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012136    6.638235   16.310219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300597    1.461554   14.204759    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580777    3.686422   14.188025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155183    4.414745   16.277323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577530    2.198043   16.349460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158636    5.914068   14.187561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441383    8.140447   14.183126    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720229    8.865369   16.273230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436984    6.638999   16.296699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151570    8.863546   16.272088    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333392    1.749719   19.609025    ( 0.0000,  0.0000,  0.0000)
  49 H      7.372037    2.564647   18.001465    ( 0.0000,  0.0000,  0.0000)
  50 H      6.551170    2.461459   19.872643    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020648    4.636131   19.660417    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170761    4.546390   18.566619    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757494    4.002545   19.668784    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360796    4.880765   18.524389    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748600    1.499382   20.247009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656333    3.086504   20.274098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365863    6.187170   19.671635    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368753    7.075555   18.557823    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097833    6.828663   20.109871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022313    8.997002   19.656673    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168379    8.895139   18.556461    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790311    8.464408   19.692092    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360520    9.356968   18.532698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663274    5.895552   20.068418    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599387    7.617395   20.079705    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493791    2.589580   19.409271    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032745    4.584130   19.569179    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338417    0.400136   19.545273    ( 0.0000,  0.0000,  0.0000)
  69 O      5.196217    2.313345   20.622026    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497232    7.027256   19.563916    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032368    8.897695   19.561412    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320086    4.839824   19.538037    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105661    6.766852   20.461303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:01  -4.26   +inf  -269.524601    2             
iter:   2  06:30:05  -5.57  -3.67  -269.523917    2             
iter:   3  06:31:10  -5.61  -3.75  -269.524031    2             
iter:   4  06:32:15  -5.30  -3.65  -269.523379    3             
iter:   5  06:33:19  -5.76  -3.96  -269.523064    2             
iter:   6  06:34:24  -5.99  -4.14  -269.523136    2             
iter:   7  06:35:29  -6.31  -4.13  -269.523014    2             
iter:   8  06:36:34  -6.28  -4.29  -269.523013    2             
iter:   9  06:37:38  -7.10  -4.50  -269.522980    2             
iter:  10  06:38:43  -7.18  -4.58  -269.523009    2             
iter:  11  06:39:48  -7.69  -4.70  -269.523005    2             

Converged after 11 iterations.

Dipole moment: (46.980188, -3.467647, 0.434555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.973600
Potential:     +463.012209
External:        +0.000000
XC:            -125.259313
Entropy (-ST):   -0.523005
Local:          +10.959202
--------------------------
Free energy:   -269.784507
Extrapolated:  -269.523005

Fermi level: -1.96541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24975    0.23624
  0   296     -2.20961    0.22999
  0   297     -2.05861    0.17937
  0   298     -1.69452    0.01561

  1   295     -2.28939    0.24058
  1   296     -2.26631    0.23825
  1   297     -2.16286    0.21952
  1   298     -2.05819    0.17916



Forces in eV/Ang:
  0 Cu    0.00273   -0.00720    0.02723
  1 Cu    0.00457    0.00011    0.04481
  2 Cu    0.00421    0.00212    0.04606
  3 Cu   -0.00274    0.00114    0.04665
  4 Cu    0.00767   -0.01015   -0.02658
  5 Cu    0.00135    0.00250   -0.02215
  6 Cu   -0.02035   -0.02225   -0.03697
  7 Cu   -0.00135   -0.00980   -0.01672
  8 Cu   -0.00616    0.00346    0.01145
  9 Cu    0.00161   -0.00239   -0.00284
 10 Cu    0.00389   -0.00472   -0.00466
 11 Cu    0.00357   -0.00043   -0.00297
 12 Cu   -0.00318    0.00819   -0.00504
 13 Cu    0.00026   -0.00175   -0.01028
 14 Cu    0.00315   -0.00964    0.00640
 15 Cu    0.00097   -0.00075   -0.00849
 16 Cu   -0.00385    0.00119    0.05033
 17 Cu   -0.00021   -0.00006    0.03432
 18 Cu    0.00164    0.00985    0.02867
 19 Cu   -0.00946    0.00014    0.04609
 20 Cu   -0.01036   -0.02754   -0.01866
 21 Cu    0.00025   -0.01875   -0.01763
 22 Cu   -0.01425   -0.00225   -0.05588
 23 Cu   -0.00088   -0.00382    0.00614
 24 Cu    0.00394   -0.00142    0.00249
 25 Cu    0.00183   -0.00071    0.00062
 26 Cu    0.00289   -0.00393   -0.00233
 27 Cu    0.00390    0.00152    0.00866
 28 Cu    0.00699    0.00338   -0.00857
 29 Cu    0.00251   -0.00053    0.00903
 30 Cu   -0.00493    0.00067    0.05067
 31 Cu   -0.00039   -0.00100    0.03803
 32 Cu   -0.00951   -0.00487   -0.04732
 33 Cu    0.00022   -0.01311   -0.07004
 34 Cu    0.00975    0.00544    0.00306
 35 Cu    0.00066   -0.00301    0.00979
 36 Cu    0.00336    0.00006   -0.01074
 37 Cu   -0.01252    0.00785    0.04937
 38 Cu    0.00412    0.00219    0.04473
 39 Cu    0.01112   -0.00055    0.04837
 40 Cu   -0.01323   -0.00917   -0.05278
 41 Cu    0.00815   -0.00868   -0.04762
 42 Cu    0.00388   -0.01145   -0.03949
 43 Cu    0.00019   -0.00032    0.00411
 44 Cu    0.00245   -0.00130    0.00672
 45 Cu    0.00537   -0.00411    0.01196
 46 Cu   -0.00008   -0.00162    0.01327
 47 Cu    0.00092    0.00355   -0.00325
 48 H    -0.09575    0.09350   -0.05849
 49 H    -0.05531    0.01233   -0.03326
 50 H    -0.02438   -0.02505    0.02849
 51 H    -0.01370   -0.00005    0.00431
 52 H     0.01992   -0.02432    0.02927
 53 H     0.01287    0.01190   -0.02322
 54 H     0.01506    0.03323   -0.00855
 55 H    -0.01794    0.00513   -0.00238
 56 H     0.06416   -0.04572    0.01644
 57 H    -0.00980   -0.00105   -0.00273
 58 H    -0.01162    0.00027   -0.00220
 59 H    -0.00141    0.00321   -0.00044
 60 H    -0.00003    0.00338    0.01185
 61 H     0.02025    0.03784    0.04846
 62 H     0.00200   -0.00015    0.00337
 63 H     0.02698   -0.02734   -0.02239
 64 H    -0.00130    0.00815    0.00346
 65 H     0.00214    0.00742    0.00315
 66 O     0.04968   -0.06476   -0.02712
 67 O     0.02782   -0.00123   -0.00849
 68 O    -0.00235    0.00501    0.01991
 69 O    -0.00002    0.05299   -0.03424
 70 O    -0.01045    0.00444   -0.00797
 71 O     0.02036    0.00363   -0.01998
 72 O    -0.01062   -0.01661    0.01573
 73 O     0.00393   -0.00264   -0.00036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|              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     1.152581    1.470218   14.197061    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440534    3.685204   14.188714    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732498    1.470425   14.199790    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020090    3.685167   14.202072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297593    4.404225   16.330431    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011178    2.186667   16.322037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722740    4.420139   16.274606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442778    2.186118   16.302335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730505    5.921035   14.191608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017026    8.140106   14.195481    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297663    5.904073   14.202644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578823    8.146653   14.188865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581644    6.640032   16.278657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291560    8.856538   16.313344    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012514    6.637664   16.310718    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301670    1.462075   14.204824    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580932    3.686024   14.188181    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155525    4.414510   16.276436    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576771    2.198553   16.354040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158561    5.914120   14.187952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441734    8.140112   14.183545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720826    8.864999   16.273796    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437008    6.638664   16.297674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151473    8.864321   16.271359    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331350    1.751380   19.602062    ( 0.0000,  0.0000,  0.0000)
  49 H      7.367133    2.564754   17.996448    ( 0.0000,  0.0000,  0.0000)
  50 H      6.548931    2.461891   19.873183    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020966    4.636416   19.660588    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172021    4.544924   18.567632    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757609    4.002075   19.667502    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361513    4.882700   18.524714    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746730    1.498345   20.249415    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658420    3.087483   20.276261    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365029    6.187286   19.671634    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367904    7.075492   18.557420    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097553    6.828989   20.109984    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022972    8.996839   19.657698    ( 0.0000,  0.0000,  0.0000)
  61 H      4.170280    8.897281   18.557836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791034    8.463953   19.692683    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362025    9.355666   18.533180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662788    5.895990   20.068685    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599767    7.617714   20.079704    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493756    2.593545   19.415329    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033444    4.584795   19.569738    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337986    0.400265   19.545419    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199092    2.313527   20.618038    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496805    7.027711   19.563415    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033082    8.898025   19.562312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320392    4.839947   19.537908    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105444    6.767102   20.461626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:30  -4.31   +inf  -269.526403    3             
iter:   2  06:42:35  -5.22  -3.53  -269.525666    3             
iter:   3  06:43:40  -6.15  -3.62  -269.524908    2             
iter:   4  06:44:44  -5.38  -3.88  -269.524833    3             
iter:   5  06:45:49  -6.37  -4.04  -269.524593    3             
iter:   6  06:46:54  -6.38  -4.23  -269.524542    2             
iter:   7  06:47:59  -6.51  -4.35  -269.524549    3             
iter:   8  06:49:03  -7.81  -4.48  -269.524540    2             

Converged after 8 iterations.

Dipole moment: (46.950980, -3.590633, 0.430025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.459711
Potential:     +462.576650
External:        +0.000000
XC:            -125.345861
Entropy (-ST):   -0.523128
Local:          +10.965946
--------------------------
Free energy:   -269.786104
Extrapolated:  -269.524540

Fermi level: -1.96963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25378    0.23622
  0   296     -2.21334    0.22990
  0   297     -2.06253    0.17922
  0   298     -1.69884    0.01563

  1   295     -2.29338    0.24055
  1   296     -2.27055    0.23825
  1   297     -2.16684    0.21946
  1   298     -2.06238    0.17914



Forces in eV/Ang:
  0 Cu    0.00286   -0.00742    0.02552
  1 Cu    0.00418   -0.00030    0.04412
  2 Cu    0.00437    0.00147    0.04509
  3 Cu   -0.00237    0.00097    0.04584
  4 Cu    0.00770   -0.01030   -0.02588
  5 Cu   -0.00015    0.00278   -0.01862
  6 Cu   -0.02103   -0.02220   -0.03684
  7 Cu   -0.00056   -0.01020   -0.01623
  8 Cu   -0.00345    0.00222    0.00457
  9 Cu    0.00356   -0.00214   -0.00391
 10 Cu    0.00315   -0.00435   -0.00427
 11 Cu    0.00230   -0.00116   -0.00262
 12 Cu   -0.00340    0.00555   -0.01273
 13 Cu   -0.00086   -0.00064   -0.01593
 14 Cu    0.00026   -0.00402   -0.00312
 15 Cu    0.00498   -0.00083   -0.01235
 16 Cu   -0.00406    0.00157    0.04950
 17 Cu    0.00027    0.00026    0.03357
 18 Cu    0.00132    0.01005    0.02765
 19 Cu   -0.00987    0.00069    0.04507
 20 Cu   -0.01036   -0.02781   -0.01779
 21 Cu   -0.00003   -0.01811   -0.01613
 22 Cu   -0.01394   -0.00136   -0.05465
 23 Cu    0.00071   -0.00177    0.00708
 24 Cu    0.00491   -0.00171    0.00291
 25 Cu    0.00049    0.00062    0.00023
 26 Cu    0.00246   -0.00347   -0.00195
 27 Cu    0.00394    0.00618   -0.00193
 28 Cu    0.00256   -0.00404   -0.01313
 29 Cu   -0.00010    0.00418    0.00136
 30 Cu   -0.00523    0.00039    0.04960
 31 Cu   -0.00039   -0.00142    0.03662
 32 Cu   -0.00816   -0.00550   -0.04590
 33 Cu    0.00115   -0.01450   -0.06872
 34 Cu    0.00561    0.00288    0.00375
 35 Cu   -0.00052   -0.00211    0.01173
 36 Cu    0.00563    0.00313   -0.01573
 37 Cu   -0.00964    0.00496    0.02516
 38 Cu    0.00463    0.00287    0.04364
 39 Cu    0.01105   -0.00044    0.04707
 40 Cu   -0.01277   -0.00918   -0.05179
 41 Cu    0.00828   -0.00894   -0.04640
 42 Cu    0.00386   -0.01107   -0.03824
 43 Cu    0.00133    0.00001    0.00287
 44 Cu    0.00083   -0.00027    0.00578
 45 Cu    0.00382   -0.00652    0.00367
 46 Cu    0.00303    0.00026    0.00555
 47 Cu    0.00335   -0.00500   -0.00688
 48 H    -0.08981    0.07873   -0.01716
 49 H    -0.05721    0.02818   -0.06431
 50 H    -0.00675   -0.03029    0.04440
 51 H    -0.00761    0.00065    0.00258
 52 H     0.02025   -0.02284    0.02451
 53 H     0.00712    0.00515   -0.02136
 54 H     0.01543    0.03265   -0.01027
 55 H    -0.00284    0.03646   -0.00036
 56 H     0.04036   -0.02628   -0.00321
 57 H    -0.00955   -0.00026   -0.00423
 58 H    -0.01061    0.00082   -0.00166
 59 H    -0.00193    0.00180    0.00073
 60 H    -0.00297    0.00368    0.00808
 61 H     0.01835    0.03912    0.04091
 62 H    -0.00062    0.00332    0.00093
 63 H     0.02616   -0.02937   -0.02634
 64 H    -0.00094    0.00544    0.00145
 65 H     0.00031    0.00715    0.00548
 66 O     0.03916   -0.04734   -0.06038
 67 O     0.00665    0.00237    0.00174
 68 O     0.00968   -0.00040    0.01763
 69 O    -0.01207   -0.01196    0.01846
 70 O    -0.00766   -0.00234   -0.00160
 71 O     0.01138    0.00292   -0.00533
 72 O    -0.00255   -0.00515    0.01799
 73 O     0.00640    0.00239   -0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|              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     1.151875    1.470512   14.198388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440590    3.684985   14.188610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732957    1.470109   14.199444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020429    3.685193   14.201972    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297419    4.404975   16.330045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011252    2.186226   16.320764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723217    4.419275   16.274732    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442792    2.185930   16.301095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730416    5.920640   14.192055    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017261    8.139901   14.195720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297827    5.903929   14.202937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579014    8.146340   14.188770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581790    6.639870   16.279183    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292320    8.856893   16.312082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012840    6.637249   16.311214    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302716    1.462595   14.204951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581056    3.685640   14.188539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155902    4.414364   16.275408    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575909    2.199113   16.358545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158515    5.914176   14.188357    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442056    8.139812   14.184040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721418    8.864579   16.274409    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437069    6.638379   16.298674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151425    8.864967   16.270643    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328008    1.754041   19.595262    ( 0.0000,  0.0000,  0.0000)
  49 H      7.361962    2.565042   17.992030    ( 0.0000,  0.0000,  0.0000)
  50 H      6.546342    2.461605   19.874205    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021155    4.636618   19.660780    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173506    4.543180   18.568927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757893    4.001797   19.665932    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362444    4.885030   18.524791    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745133    1.497994   20.251367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661136    3.087978   20.277949    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364093    6.187417   19.671550    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366951    7.075464   18.556997    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097294    6.829317   20.110046    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023542    8.996789   19.658763    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172301    8.899889   18.559741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791642    8.463614   19.693218    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363876    9.353955   18.533135    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662352    5.896482   20.068930    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600124    7.618109   20.079781    ( 0.0000,  0.0000,  0.0000)
  66 O      7.494246    2.596103   19.419311    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034214    4.585313   19.570276    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337706    0.400412   19.545851    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201771    2.313500   20.614361    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496262    7.028096   19.562930    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033941    8.898437   19.563043    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320646    4.839986   19.538089    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105368    6.767362   20.461866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:03  -4.31   +inf  -269.530925    3             
iter:   2  06:54:07  -4.78  -3.32  -269.528950    3             
iter:   3  06:55:12  -5.58  -3.46  -269.526188    2             
iter:   4  06:56:16  -5.21  -3.81  -269.525845    3             
iter:   5  06:57:21  -6.17  -4.01  -269.525604    2             
iter:   6  06:58:25  -6.07  -4.03  -269.525526    2             
iter:   7  06:59:30  -5.94  -4.33  -269.525733    2             
iter:   8  07:00:35  -6.91  -4.29  -269.525662    2             
iter:   9  07:01:39  -6.35  -4.38  -269.525530    2             
iter:  10  07:02:44  -7.76  -4.75  -269.525541    2             

Converged after 10 iterations.

Dipole moment: (46.922878, -3.725336, 0.423786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.567794
Potential:     +462.715986
External:        +0.000000
XC:            -125.378801
Entropy (-ST):   -0.523102
Local:          +10.966618
--------------------------
Free energy:   -269.787092
Extrapolated:  -269.525541

Fermi level: -1.97449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25852    0.23620
  0   296     -2.21758    0.22979
  0   297     -2.06675    0.17889
  0   298     -1.70424    0.01571

  1   295     -2.29820    0.24055
  1   296     -2.27528    0.23823
  1   297     -2.17157    0.21942
  1   298     -2.06751    0.17928



Forces in eV/Ang:
  0 Cu    0.00271   -0.00752    0.02792
  1 Cu    0.00425   -0.00006    0.04583
  2 Cu    0.00441    0.00179    0.04709
  3 Cu   -0.00269    0.00117    0.04735
  4 Cu    0.00761   -0.01017   -0.02568
  5 Cu   -0.00149    0.00268   -0.01485
  6 Cu   -0.01981   -0.02199   -0.03665
  7 Cu    0.00032   -0.01071   -0.01490
  8 Cu    0.00058    0.00061    0.00012
  9 Cu    0.00414   -0.00171   -0.00465
 10 Cu    0.00134   -0.00588   -0.00231
 11 Cu    0.00047   -0.00162   -0.00402
 12 Cu   -0.00093   -0.00125    0.00069
 13 Cu    0.00060    0.00084    0.00096
 14 Cu   -0.00173   -0.00310    0.00511
 15 Cu    0.00655   -0.00133    0.00091
 16 Cu   -0.00405    0.00141    0.05121
 17 Cu    0.00021    0.00008    0.03524
 18 Cu    0.00143    0.01015    0.02923
 19 Cu   -0.01003    0.00043    0.04693
 20 Cu   -0.01051   -0.02810   -0.01647
 21 Cu    0.00002   -0.01773   -0.01503
 22 Cu   -0.01368   -0.00215   -0.05261
 23 Cu    0.00062    0.00002    0.00639
 24 Cu    0.00346   -0.00041    0.00181
 25 Cu    0.00065    0.00082   -0.00141
 26 Cu    0.00349   -0.00268   -0.00307
 27 Cu    0.00500    0.00636    0.00444
 28 Cu   -0.00004   -0.00371    0.00080
 29 Cu   -0.00054    0.00588    0.00722
 30 Cu   -0.00510    0.00047    0.05150
 31 Cu   -0.00018   -0.00117    0.03902
 32 Cu   -0.00704   -0.00499   -0.04490
 33 Cu    0.00038   -0.01521   -0.06713
 34 Cu    0.00139   -0.00107    0.00287
 35 Cu    0.00062    0.00069    0.01060
 36 Cu    0.00428    0.00231   -0.00285
 37 Cu   -0.00745    0.00086    0.00093
 38 Cu    0.00453    0.00250    0.04559
 39 Cu    0.01126   -0.00041    0.04951
 40 Cu   -0.01177   -0.00926   -0.04952
 41 Cu    0.00808   -0.00909   -0.04318
 42 Cu    0.00354   -0.01065   -0.03605
 43 Cu    0.00270   -0.00093    0.00079
 44 Cu    0.00077    0.00148    0.00465
 45 Cu    0.00195   -0.00335    0.00677
 46 Cu    0.00314    0.00098    0.00861
 47 Cu    0.00561   -0.00653    0.00626
 48 H    -0.03354   -0.00378    0.03760
 49 H    -0.05696    0.04181   -0.07722
 50 H     0.04251   -0.02818    0.03975
 51 H     0.00597   -0.00089   -0.00018
 52 H     0.02078   -0.02036    0.01038
 53 H    -0.00267   -0.00928   -0.01675
 54 H     0.01404    0.02896    0.00393
 55 H     0.00471    0.04721   -0.00915
 56 H     0.00751    0.00674   -0.02680
 57 H    -0.00876    0.00001   -0.00467
 58 H    -0.00878    0.00119    0.00130
 59 H     0.00217   -0.00011    0.00007
 60 H    -0.00131    0.00419    0.00169
 61 H     0.01730    0.03777    0.01091
 62 H    -0.00078    0.00804   -0.00113
 63 H     0.02323   -0.03022   -0.00327
 64 H     0.00138    0.00157   -0.00069
 65 H     0.00035    0.00599    0.00763
 66 O    -0.06581    0.04278   -0.06964
 67 O    -0.01248    0.00237    0.01724
 68 O     0.02602   -0.01361   -0.01727
 69 O     0.01138   -0.04894    0.07394
 70 O    -0.00786   -0.00950   -0.00175
 71 O    -0.00197    0.00633    0.03025
 72 O     0.00671    0.01185   -0.00547
 73 O     0.00393    0.00612    0.00009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|              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     1.151209    1.470808   14.199679    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440731    3.684749   14.188437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733407    1.469686   14.199071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020742    3.685206   14.201786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297160    4.405796   16.329586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011320    2.185855   16.319531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723635    4.418376   16.275040    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442856    2.185747   16.299967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730332    5.920258   14.192651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017553    8.139704   14.196020    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297990    5.903855   14.203179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579268    8.145981   14.188644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582016    6.639863   16.279859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293060    8.857244   16.310939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013128    6.637012   16.311896    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303754    1.463095   14.205140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581179    3.685292   14.189140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156312    4.414288   16.274403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574872    2.199717   16.362939    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158523    5.914232   14.188783    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442379    8.139555   14.184664    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722029    8.864142   16.275233    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437170    6.638138   16.299892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151458    8.865541   16.270166    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324041    1.756287   19.588799    ( 0.0000,  0.0000,  0.0000)
  49 H      7.356090    2.565609   17.988420    ( 0.0000,  0.0000,  0.0000)
  50 H      6.543720    2.460434   19.875614    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021527    4.636670   19.660957    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175416    4.540968   18.570359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758245    4.001453   19.663940    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363699    4.887990   18.524865    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743920    1.498528   20.252723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664282    3.088718   20.278690    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362943    6.187608   19.671351    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365816    7.075492   18.556540    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097133    6.829646   20.110007    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024136    8.996894   19.659864    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174653    8.903270   18.561801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792159    8.463474   19.693705    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366283    9.351564   18.532958    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661984    5.897014   20.069120    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600503    7.618594   20.079979    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493126    2.599090   19.420961    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034784    4.585629   19.571165    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337850    0.400367   19.545930    ( 0.0000,  0.0000,  0.0000)
  69 O      5.205238    2.312513   20.611438    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495508    7.028314   19.562403    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034798    8.899107   19.564399    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321082    4.840302   19.538139    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105390    6.767731   20.462071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:42  -4.40   +inf  -269.526637    3             
iter:   2  07:05:46  -5.66  -3.72  -269.526446    3             
iter:   3  07:06:51  -6.03  -3.86  -269.526384    2             
iter:   4  07:07:56  -5.80  -3.86  -269.526383    2             
iter:   5  07:09:00  -6.29  -4.05  -269.526206    3             
iter:   6  07:10:05  -6.46  -4.26  -269.526161    2             
iter:   7  07:11:10  -6.55  -4.48  -269.526148    2             
iter:   8  07:12:15  -7.26  -4.57  -269.526117    2             
iter:   9  07:13:20  -6.83  -4.65  -269.526139    2             
iter:  10  07:14:24  -8.14  -4.75  -269.526127    2             

Converged after 10 iterations.

Dipole moment: (46.890088, -3.908154, 0.422338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.378406
Potential:     +462.568609
External:        +0.000000
XC:            -125.420437
Entropy (-ST):   -0.523183
Local:          +10.965699
--------------------------
Free energy:   -269.787718
Extrapolated:  -269.526127

Fermi level: -1.97656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.26047    0.23619
  0   296     -2.21934    0.22973
  0   297     -2.06852    0.17874
  0   298     -1.70644    0.01572

  1   295     -2.30010    0.24054
  1   296     -2.27727    0.23822
  1   297     -2.17338    0.21935
  1   298     -2.06968    0.17933



Forces in eV/Ang:
  0 Cu    0.00254   -0.00753    0.02676
  1 Cu    0.00411   -0.00006    0.04443
  2 Cu    0.00456    0.00173    0.04596
  3 Cu   -0.00277    0.00116    0.04593
  4 Cu    0.00723   -0.01044   -0.02767
  5 Cu   -0.00287    0.00232   -0.01293
  6 Cu   -0.01879   -0.02186   -0.03855
  7 Cu    0.00083   -0.01146   -0.01590
  8 Cu    0.00455   -0.00134   -0.00601
  9 Cu    0.00453   -0.00124   -0.00659
 10 Cu   -0.00071   -0.00682   -0.00267
 11 Cu   -0.00165   -0.00164   -0.00640
 12 Cu    0.00150   -0.00537    0.00148
 13 Cu    0.00087    0.00162    0.00391
 14 Cu   -0.00442    0.00109    0.00149
 15 Cu    0.00644   -0.00215    0.00250
 16 Cu   -0.00403    0.00137    0.04966
 17 Cu    0.00048    0.00005    0.03381
 18 Cu    0.00128    0.01019    0.02766
 19 Cu   -0.01029    0.00047    0.04562
 20 Cu   -0.01080   -0.02827   -0.01742
 21 Cu   -0.00053   -0.01677   -0.01585
 22 Cu   -0.01301   -0.00236   -0.05274
 23 Cu    0.00061    0.00291    0.00428
 24 Cu    0.00157   -0.00030   -0.00074
 25 Cu    0.00015    0.00185   -0.00360
 26 Cu    0.00454   -0.00148   -0.00468
 27 Cu    0.00642    0.00747   -0.00137
 28 Cu   -0.00191   -0.00636    0.00269
 29 Cu   -0.00203    0.00756    0.00237
 30 Cu   -0.00507    0.00044    0.05012
 31 Cu    0.00002   -0.00118    0.03763
 32 Cu   -0.00549   -0.00489   -0.04573
 33 Cu    0.00016   -0.01618   -0.06753
 34 Cu   -0.00248   -0.00492    0.00009
 35 Cu    0.00166    0.00274    0.00730
 36 Cu    0.00401    0.00299   -0.00074
 37 Cu   -0.00115   -0.00440   -0.03311
 38 Cu    0.00464    0.00245    0.04426
 39 Cu    0.01124   -0.00036    0.04856
 40 Cu   -0.01035   -0.00919   -0.04938
 41 Cu    0.00767   -0.00912   -0.04199
 42 Cu    0.00347   -0.00985   -0.03595
 43 Cu    0.00461   -0.00055   -0.00223
 44 Cu    0.00065    0.00206    0.00161
 45 Cu   -0.00101   -0.00272    0.00119
 46 Cu    0.00364    0.00212    0.00236
 47 Cu    0.00745   -0.00990    0.00626
 48 H     0.00389   -0.04300    0.06592
 49 H    -0.05845    0.05285   -0.08132
 50 H     0.07419   -0.01780    0.03042
 51 H     0.00551   -0.00210   -0.00154
 52 H     0.01892   -0.01794    0.00448
 53 H    -0.00433   -0.01039   -0.01583
 54 H     0.01292    0.02514    0.01349
 55 H    -0.00003    0.02417   -0.02338
 56 H     0.01095   -0.00033   -0.02463
 57 H    -0.00516   -0.00405   -0.00426
 58 H    -0.00752    0.00146    0.00188
 59 H     0.00621   -0.00121   -0.00086
 60 H    -0.00053    0.00433   -0.00237
 61 H     0.01493    0.03610   -0.00288
 62 H    -0.00053    0.01156   -0.00193
 63 H     0.02056   -0.02826    0.00908
 64 H     0.00451    0.00178   -0.00027
 65 H    -0.00016    0.00632    0.00895
 66 O    -0.11472    0.06857   -0.05678
 67 O    -0.01267   -0.00260    0.02555
 68 O     0.02899   -0.01549   -0.03163
 69 O    -0.00425   -0.00572    0.10930
 70 O    -0.00812   -0.00760    0.00274
 71 O    -0.01358    0.00515    0.04289
 72 O     0.00653    0.01209   -0.01360
 73 O    -0.00101    0.00379    0.00066

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H         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     1.150694    1.471053   14.200774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440983    3.684510   14.188146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733787    1.469113   14.198662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020963    3.685207   14.201437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296832    4.406641   16.329020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011392    2.185598   16.318412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723917    4.417538   16.275509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442948    2.185561   16.299035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730249    5.919959   14.193383    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017862    8.139522   14.196342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298135    5.903907   14.203298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579622    8.145594   14.188453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582365    6.640072   16.280597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293734    8.857555   16.310012    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013329    6.637040   16.312702    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304683    1.463479   14.205334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581322    3.685040   14.189962    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156739    4.414318   16.273497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573765    2.200261   16.366362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158638    5.914307   14.189163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442696    8.139365   14.185383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722589    8.863713   16.276207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437324    6.637982   16.301242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151621    8.865971   16.270005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320220    1.756999   19.583194    ( 0.0000,  0.0000,  0.0000)
  49 H      7.349463    2.566555   17.986571    ( 0.0000,  0.0000,  0.0000)
  50 H      6.541451    2.458349   19.877123    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022134    4.636469   19.661084    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177795    4.538222   18.571799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758713    4.001060   19.661431    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365333    4.891638   18.525136    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743170    1.499530   20.252909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668151    3.089624   20.278238    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361611    6.187793   19.671015    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364485    7.075604   18.556033    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097207    6.829951   20.109787    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024801    8.997219   19.660919    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177346    8.907546   18.563708    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792548    8.463687   19.694112    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369337    9.348379   18.532890    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661784    5.897601   20.069241    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600903    7.619185   20.080340    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488782    2.603061   19.419818    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035139    4.585482   19.572680    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338529    0.400092   19.545241    ( 0.0000,  0.0000,  0.0000)
  69 O      5.209505    2.311439   20.609963    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494473    7.028393   19.561933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035392    8.900112   19.566817    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321755    4.840966   19.537827    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105417    6.768170   20.462236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:19  -4.37   +inf  -269.528113    3             
iter:   2  07:18:23  -5.39  -3.63  -269.527577    2             
iter:   3  07:19:28  -6.24  -3.70  -269.527159    2             
iter:   4  07:20:33  -5.43  -3.94  -269.527201    3             
iter:   5  07:21:38  -6.18  -4.05  -269.526954    2             
iter:   6  07:22:42  -6.26  -4.29  -269.526971    2             
iter:   7  07:23:47  -6.82  -4.43  -269.526925    2             
iter:   8  07:24:52  -7.75  -4.55  -269.526918    2             

Converged after 8 iterations.

Dipole moment: (46.843505, -4.145479, 0.421193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.319695
Potential:     +462.501019
External:        +0.000000
XC:            -125.410762
Entropy (-ST):   -0.523213
Local:          +10.964127
--------------------------
Free energy:   -269.788524
Extrapolated:  -269.526918

Fermi level: -1.97723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.26091    0.23616
  0   296     -2.21995    0.22972
  0   297     -2.06916    0.17872
  0   298     -1.70720    0.01574

  1   295     -2.30058    0.24052
  1   296     -2.27789    0.23822
  1   297     -2.17431    0.21942
  1   298     -2.07054    0.17943



Forces in eV/Ang:
  0 Cu    0.00270   -0.00774    0.02764
  1 Cu    0.00391   -0.00057    0.04561
  2 Cu    0.00435    0.00102    0.04688
  3 Cu   -0.00242    0.00073    0.04655
  4 Cu    0.00786   -0.01090   -0.02726
  5 Cu   -0.00407    0.00159   -0.00944
  6 Cu   -0.01782   -0.02181   -0.03569
  7 Cu    0.00225   -0.01220   -0.01402
  8 Cu    0.00635   -0.00335   -0.01175
  9 Cu    0.00494   -0.00052   -0.00698
 10 Cu   -0.00026   -0.00561   -0.00202
 11 Cu   -0.00204   -0.00158   -0.00648
 12 Cu    0.00354   -0.00792   -0.00028
 13 Cu    0.00157    0.00252    0.00518
 14 Cu   -0.00440    0.00542   -0.00004
 15 Cu    0.00504   -0.00166    0.00607
 16 Cu   -0.00414    0.00191    0.05089
 17 Cu    0.00062    0.00063    0.03466
 18 Cu    0.00131    0.01039    0.02863
 19 Cu   -0.01014    0.00108    0.04638
 20 Cu   -0.01098   -0.02825   -0.01593
 21 Cu   -0.00058   -0.01558   -0.01336
 22 Cu   -0.01308   -0.00249   -0.04913
 23 Cu    0.00287    0.00469    0.00163
 24 Cu    0.00198   -0.00005   -0.00276
 25 Cu   -0.00024    0.00224   -0.00344
 26 Cu    0.00320    0.00013   -0.00466
 27 Cu    0.00484    0.00722   -0.01001
 28 Cu   -0.00322   -0.00868    0.00384
 29 Cu   -0.00128    0.00740   -0.00210
 30 Cu   -0.00502   -0.00000    0.05103
 31 Cu   -0.00016   -0.00175    0.03879
 32 Cu   -0.00518   -0.00494   -0.04297
 33 Cu   -0.00107   -0.01689   -0.06429
 34 Cu   -0.00690   -0.00826   -0.00235
 35 Cu    0.00021    0.00484    0.00302
 36 Cu    0.00200    0.00215    0.00111
 37 Cu    0.00798   -0.01059   -0.06706
 38 Cu    0.00470    0.00311    0.04523
 39 Cu    0.01093    0.00001    0.04950
 40 Cu   -0.00966   -0.00927   -0.04714
 41 Cu    0.00795   -0.00935   -0.03835
 42 Cu    0.00370   -0.00880   -0.03351
 43 Cu    0.00399   -0.00043   -0.00480
 44 Cu   -0.00018    0.00215   -0.00249
 45 Cu   -0.00131   -0.00120    0.00009
 46 Cu    0.00410    0.00245   -0.00464
 47 Cu    0.00533   -0.01147    0.00247
 48 H    -0.02852    0.03657    0.05404
 49 H    -0.06320    0.06138   -0.07115
 50 H     0.05140   -0.00265    0.03357
 51 H    -0.00955   -0.00332    0.00038
 52 H     0.01410   -0.01673    0.02227
 53 H     0.00325    0.00678   -0.01895
 54 H     0.01363    0.02329    0.00413
 55 H     0.00780    0.01433   -0.02092
 56 H     0.04099   -0.03145   -0.00393
 57 H    -0.00154   -0.00998   -0.00242
 58 H    -0.00800    0.00161    0.00311
 59 H     0.00561   -0.00149   -0.00002
 60 H    -0.00830    0.00588   -0.00025
 61 H     0.00957    0.03669    0.02647
 62 H    -0.00230    0.01192   -0.00128
 63 H     0.02103   -0.02473   -0.01382
 64 H     0.00619    0.00341    0.00249
 65 H    -0.00171    0.00769    0.01100
 66 O     0.00950   -0.05425   -0.03955
 67 O     0.01110   -0.01450    0.00300
 68 O     0.01436   -0.00055   -0.00320
 69 O    -0.06405    0.04241    0.11012
 70 O    -0.00888   -0.00217    0.00702
 71 O     0.00044    0.00859   -0.00033
 72 O    -0.00445   -0.00791    0.00454
 73 O    -0.00002   -0.00071   -0.00061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H         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     1.150405    1.471185   14.201483    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441379    3.684288   14.187706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734104    1.468399   14.198228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021067    3.685197   14.200895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296484    4.407449   16.328268    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011493    2.185496   16.317456    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724051    4.416882   16.276129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443032    2.185382   16.298421    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730231    5.919802   14.194201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018206    8.139363   14.196638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298248    5.904118   14.203278    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580053    8.145217   14.188191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582813    6.640518   16.281176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294300    8.857756   16.309363    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013451    6.637368   16.313533    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305370    1.463639   14.205463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581451    3.684956   14.190921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157135    4.414444   16.272751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572828    2.200564   16.367720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158857    5.914406   14.189420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442987    8.139253   14.186102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723091    8.863333   16.277330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437554    6.637929   16.302555    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151876    8.866196   16.270103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315650    1.758167   19.578178    ( 0.0000,  0.0000,  0.0000)
  49 H      7.341821    2.568137   17.987198    ( 0.0000,  0.0000,  0.0000)
  50 H      6.538872    2.455622   19.878839    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022607    4.635933   19.661209    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180592    4.534880   18.573746    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759561    4.001112   19.658238    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367429    4.896038   18.525361    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743217    1.500790   20.251823    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673720    3.089864   20.276994    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360168    6.187817   19.670573    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362912    7.075819   18.555499    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097535    6.830217   20.109374    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025339    8.997848   19.661987    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180292    8.912879   18.566268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792736    8.464344   19.694451    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373166    9.344366   18.532292    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661826    5.898296   20.069357    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601284    7.619936   20.080943    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484133    2.604724   19.415871    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035912    4.584439   19.574299    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339399    0.399986   19.544458    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213076    2.311609   20.610147    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493092    7.028463   19.561652    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036088    8.901615   19.569260    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322404    4.841479   19.537609    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105475    6.768563   20.462315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:40  -4.41   +inf  -269.528466    3             
iter:   2  07:31:44  -5.68  -3.74  -269.528200    3             
iter:   3  07:32:49  -6.04  -3.81  -269.528274    2             
iter:   4  07:33:54  -5.70  -3.78  -269.528016    2             
iter:   5  07:34:58  -6.19  -4.03  -269.527791    3             
iter:   6  07:36:03  -6.56  -4.24  -269.527774    2             
iter:   7  07:37:08  -6.33  -4.34  -269.527853    2             
iter:   8  07:38:13  -7.23  -4.53  -269.527826    2             
iter:   9  07:39:17  -6.67  -4.60  -269.527786    2             
iter:  10  07:40:22  -7.87  -4.73  -269.527794    2             

Converged after 10 iterations.

Dipole moment: (46.776335, -4.443966, 0.424026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.562208
Potential:     +462.705308
External:        +0.000000
XC:            -125.376436
Entropy (-ST):   -0.523205
Local:          +10.967145
--------------------------
Free energy:   -269.789397
Extrapolated:  -269.527794

Fermi level: -1.97463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25836    0.23617
  0   296     -2.21758    0.22976
  0   297     -2.06665    0.17877
  0   298     -1.70454    0.01573

  1   295     -2.29796    0.24052
  1   296     -2.27524    0.23821
  1   297     -2.17216    0.21954
  1   298     -2.06819    0.17955



Forces in eV/Ang:
  0 Cu    0.00273   -0.00783    0.02833
  1 Cu    0.00372   -0.00054    0.04639
  2 Cu    0.00437    0.00092    0.04721
  3 Cu   -0.00228    0.00087    0.04716
  4 Cu    0.00829   -0.01114   -0.02907
  5 Cu   -0.00449    0.00147   -0.00891
  6 Cu   -0.01687   -0.02174   -0.03495
  7 Cu    0.00323   -0.01225   -0.01459
  8 Cu    0.00828   -0.00392   -0.01237
  9 Cu    0.00534   -0.00036   -0.00418
 10 Cu   -0.00019   -0.00299    0.00126
 11 Cu   -0.00320   -0.00209   -0.00368
 12 Cu    0.00690   -0.01525    0.01120
 13 Cu    0.00777    0.00428    0.01616
 14 Cu   -0.00288    0.00671   -0.00038
 15 Cu    0.00310   -0.00174    0.00940
 16 Cu   -0.00433    0.00197    0.05153
 17 Cu    0.00064    0.00068    0.03530
 18 Cu    0.00137    0.01041    0.02948
 19 Cu   -0.01026    0.00097    0.04685
 20 Cu   -0.01084   -0.02827   -0.01694
 21 Cu   -0.00112   -0.01536   -0.01360
 22 Cu   -0.01292   -0.00299   -0.04783
 23 Cu    0.00359    0.00387    0.00171
 24 Cu    0.00152    0.00092   -0.00231
 25 Cu    0.00031    0.00143   -0.00125
 26 Cu    0.00252    0.00154   -0.00261
 27 Cu    0.00403    0.00465   -0.00554
 28 Cu   -0.00237   -0.00456    0.01289
 29 Cu    0.00109    0.00489   -0.00192
 30 Cu   -0.00509   -0.00006    0.05174
 31 Cu   -0.00011   -0.00179    0.03947
 32 Cu   -0.00503   -0.00462   -0.04290
 33 Cu   -0.00193   -0.01692   -0.06303
 34 Cu   -0.01003   -0.00949   -0.00262
 35 Cu    0.00017    0.00597   -0.00015
 36 Cu   -0.00228    0.00063    0.00878
 37 Cu    0.00589   -0.00929   -0.06961
 38 Cu    0.00485    0.00324    0.04580
 39 Cu    0.01101    0.00003    0.04976
 40 Cu   -0.00904   -0.00969   -0.04743
 41 Cu    0.00815   -0.00964   -0.03722
 42 Cu    0.00433   -0.00867   -0.03331
 43 Cu    0.00386   -0.00126   -0.00417
 44 Cu   -0.00012    0.00215   -0.00270
 45 Cu   -0.00185    0.00237   -0.00148
 46 Cu    0.00238    0.00186   -0.00462
 47 Cu    0.00338   -0.01012    0.00868
 48 H    -0.01313    0.05128    0.04569
 49 H    -0.06346    0.06303   -0.05006
 50 H     0.03856    0.02029    0.01996
 51 H    -0.00199   -0.00621   -0.00189
 52 H     0.00778   -0.01106    0.02311
 53 H     0.00178    0.01340   -0.02067
 54 H     0.01145    0.01716   -0.00485
 55 H     0.03486    0.03329   -0.00045
 56 H     0.02311   -0.00064   -0.00337
 57 H    -0.00193   -0.00702   -0.00172
 58 H    -0.00558    0.00162    0.00935
 59 H     0.00334   -0.00174    0.00042
 60 H    -0.01282    0.00679   -0.00103
 61 H     0.00309    0.02943    0.03078
 62 H    -0.00029    0.01116   -0.00240
 63 H     0.01556   -0.01759   -0.02431
 64 H     0.00594    0.00113    0.00231
 65 H    -0.00104    0.00447    0.01144
 66 O     0.02543   -0.08743   -0.03968
 67 O     0.00870   -0.01541   -0.00868
 68 O     0.00487   -0.00016    0.00563
 69 O    -0.07735   -0.02189    0.09637
 70 O    -0.00329   -0.00467   -0.00113
 71 O     0.00806    0.01343   -0.01532
 72 O    -0.00863   -0.00880    0.00883
 73 O     0.00418    0.00224   -0.00205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H         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     1.150446    1.471161   14.201715    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441965    3.684082   14.187166    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734363    1.467595   14.197865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021006    3.685145   14.200214    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296259    4.407911   16.327721    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011854    2.185617   16.317068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724069    4.416479   16.276886    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443085    2.185192   16.298268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730320    5.919783   14.195117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018582    8.139258   14.196902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298349    5.904469   14.203171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580558    8.144895   14.187893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583369    6.641153   16.281685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294773    8.857926   16.309316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013573    6.637949   16.314381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305671    1.463480   14.205502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581566    3.685106   14.191925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157372    4.414623   16.272429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572046    2.200601   16.366511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159201    5.914497   14.189545    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443253    8.139230   14.186797    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723511    8.863108   16.278548    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437830    6.637968   16.303803    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152196    8.866182   16.270676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310672    1.760559   19.573814    ( 0.0000,  0.0000,  0.0000)
  49 H      7.332713    2.570830   17.990461    ( 0.0000,  0.0000,  0.0000)
  50 H      6.535891    2.453048   19.880555    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023145    4.634949   19.661261    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183684    4.531024   18.576376    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760767    4.001874   19.654190    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369997    4.901122   18.525260    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745041    1.503046   20.250081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680614    3.090290   20.274998    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358593    6.187722   19.670036    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361131    7.076148   18.555180    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098072    6.830425   20.108787    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025541    8.998853   19.663044    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183336    8.919252   18.569802    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792782    8.465507   19.694676    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377714    9.339619   18.530715    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662139    5.899040   20.069482    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601655    7.620786   20.081874    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479779    2.602634   19.408891    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037093    4.582385   19.575648    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340224    0.400078   19.543855    ( 0.0000,  0.0000,  0.0000)
  69 O      5.215062    2.311086   20.612288    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491504    7.028421   19.561324    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037152    8.903831   19.571221    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322869    4.841768   19.537664    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105707    6.769005   20.462252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:21  -4.17   +inf  -269.530804    2             
iter:   2  07:43:26  -5.46  -3.61  -269.530344    3             
iter:   3  07:44:31  -5.50  -3.74  -269.530454    3             
iter:   4  07:45:35  -5.60  -3.57  -269.529608    3             
iter:   5  07:46:40  -5.86  -3.88  -269.529296    3             
iter:   6  07:47:45  -6.14  -4.04  -269.529307    2             
iter:   7  07:48:49  -6.45  -4.28  -269.529385    2             
iter:   8  07:49:54  -7.75  -4.31  -269.529349    2             

Converged after 8 iterations.

Dipole moment: (46.691626, -4.823197, 0.429698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.828086
Potential:     +462.942944
External:        +0.000000
XC:            -125.364402
Entropy (-ST):   -0.523117
Local:          +10.981753
--------------------------
Free energy:   -269.790907
Extrapolated:  -269.529349

Fermi level: -1.96886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25252    0.23616
  0   296     -2.21231    0.22985
  0   297     -2.06114    0.17891
  0   298     -1.69870    0.01572

  1   295     -2.29221    0.24052
  1   296     -2.26935    0.23820
  1   297     -2.16714    0.21974
  1   298     -2.06275    0.17972



Forces in eV/Ang:
  0 Cu    0.00305   -0.00668    0.03255
  1 Cu    0.00425    0.00095    0.04947
  2 Cu    0.00386    0.00208    0.05099
  3 Cu   -0.00247    0.00237    0.05005
  4 Cu    0.00823   -0.01179   -0.03077
  5 Cu   -0.00539    0.00160   -0.00609
  6 Cu   -0.01389   -0.02137   -0.03362
  7 Cu    0.00388   -0.01196   -0.01357
  8 Cu    0.01087   -0.00509   -0.01439
  9 Cu    0.00298   -0.00097   -0.00108
 10 Cu   -0.00127   -0.00108    0.00517
 11 Cu   -0.00402   -0.00182   -0.00226
 12 Cu    0.01000   -0.01825    0.02323
 13 Cu    0.00566    0.00329    0.02381
 14 Cu   -0.00407    0.00584    0.00716
 15 Cu    0.00157   -0.00195    0.02086
 16 Cu   -0.00411    0.00080    0.05462
 17 Cu    0.00037   -0.00093    0.03825
 18 Cu    0.00184    0.00934    0.03256
 19 Cu   -0.00985   -0.00057    0.05029
 20 Cu   -0.01150   -0.02843   -0.01645
 21 Cu   -0.00140   -0.01522   -0.01325
 22 Cu   -0.01273   -0.00585   -0.04593
 23 Cu    0.00375    0.00483   -0.00283
 24 Cu   -0.00181    0.00211   -0.00298
 25 Cu    0.00011    0.00006   -0.00081
 26 Cu    0.00227    0.00433   -0.00166
 27 Cu    0.00157    0.00081    0.00092
 28 Cu   -0.00278   -0.00244    0.02038
 29 Cu    0.00232    0.00226    0.00366
 30 Cu   -0.00490    0.00113    0.05523
 31 Cu   -0.00046   -0.00014    0.04366
 32 Cu   -0.00438   -0.00213   -0.04151
 33 Cu   -0.00435   -0.01684   -0.06097
 34 Cu   -0.01261   -0.01086   -0.00806
 35 Cu    0.00154    0.00630   -0.01102
 36 Cu   -0.00266   -0.00451    0.02502
 37 Cu    0.01186   -0.00702   -0.06284
 38 Cu    0.00416    0.00205    0.04935
 39 Cu    0.01085   -0.00144    0.05385
 40 Cu   -0.00720   -0.00980   -0.04490
 41 Cu    0.00789   -0.01016   -0.03242
 42 Cu    0.00480   -0.00872   -0.03152
 43 Cu    0.00415   -0.00159   -0.00630
 44 Cu    0.00093    0.00240   -0.00580
 45 Cu   -0.00398    0.00771    0.00195
 46 Cu    0.00222    0.00176    0.00138
 47 Cu    0.00356   -0.00301    0.01941
 48 H     0.06495   -0.05316    0.04271
 49 H    -0.05882    0.05610   -0.02024
 50 H     0.04851    0.03273   -0.00312
 51 H     0.02172   -0.01242   -0.00382
 52 H     0.00882   -0.01181   -0.00895
 53 H    -0.01040   -0.00379   -0.02118
 54 H     0.01140    0.01464    0.00263
 55 H     0.01768   -0.00805   -0.00508
 56 H     0.00185    0.03066   -0.00224
 57 H    -0.00634   -0.00014   -0.00097
 58 H    -0.00623    0.00233    0.00458
 59 H     0.00298   -0.00022   -0.00109
 60 H     0.00471    0.00671   -0.00297
 61 H     0.00612    0.02852   -0.00932
 62 H     0.00061    0.00556   -0.00071
 63 H     0.01557   -0.01594    0.00075
 64 H     0.00513    0.00169    0.00259
 65 H    -0.00043    0.00317    0.00904
 66 O    -0.05898    0.01977   -0.03803
 67 O    -0.01700   -0.01582    0.02079
 68 O     0.01387   -0.00580   -0.02273
 69 O    -0.02519    0.00282    0.09632
 70 O     0.00604   -0.01279    0.00566
 71 O    -0.01905    0.01318    0.02424
 72 O     0.00550    0.01046   -0.01047
 73 O    -0.00232   -0.00036    0.00039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.150943    1.470924   14.201348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442675    3.683856   14.186611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734540    1.466758   14.197722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020754    3.685037   14.199436    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296356    4.407772   16.327966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012435    2.185913   16.317622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723920    4.416314   16.278021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443113    2.184955   16.299017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730545    5.919955   14.195946    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018877    8.139249   14.197081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298442    5.904879   14.203002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581146    8.144742   14.187564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583969    6.641836   16.282309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295132    8.858079   16.310170    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013763    6.638672   16.315427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305451    1.462900   14.205229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581731    3.685519   14.192529    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157456    4.414644   16.273166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571701    2.200395   16.362729    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159702    5.914547   14.189429    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443544    8.139313   14.187309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723766    8.863229   16.279934    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438170    6.638093   16.305163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152624    8.866118   16.272122    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308277    1.760517   19.570531    ( 0.0000,  0.0000,  0.0000)
  49 H      7.321771    2.575034   17.995758    ( 0.0000,  0.0000,  0.0000)
  50 H      6.533682    2.451412   19.881717    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024620    4.633325   19.661160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187138    4.526615   18.578581    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761756    4.002641   19.649226    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373061    4.906830   18.525162    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747942    1.504879   20.247740    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687906    3.092053   20.272520    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356735    6.187704   19.669442    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359098    7.076607   18.554975    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098786    6.830623   20.108034    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026002    9.000216   19.664004    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186615    8.926753   18.572909    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792765    8.466971   19.694854    ( 0.0000,  0.0000,  0.0000)
  63 H      1.382986    9.334173   18.529079    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662697    5.899854   20.069664    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602024    7.621722   20.083114    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472729    2.600850   19.399332    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037683    4.579398   19.577829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341447    0.400089   19.542345    ( 0.0000,  0.0000,  0.0000)
  69 O      5.216750    2.310713   20.617355    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490094    7.027914   19.561215    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037525    8.906724   19.574168    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323630    4.842527   19.537284    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105868    6.769413   20.462157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:38  -3.95   +inf  -269.543349    3             
iter:   2  07:55:43  -4.33  -3.10  -269.540847    3             
iter:   3  07:56:48  -5.23  -3.24  -269.532188    2             
iter:   4  07:57:52  -5.25  -3.67  -269.531826    2             
iter:   5  07:58:57  -5.81  -3.85  -269.531571    3             
iter:   6  08:00:02  -6.14  -3.88  -269.531342    2             
iter:   7  08:01:06  -6.08  -4.07  -269.531349    3             
iter:   8  08:02:11  -7.16  -4.27  -269.531313    2             
iter:   9  08:03:16  -6.34  -4.34  -269.531320    2             
iter:  10  08:04:21  -7.36  -4.60  -269.531307    2             
iter:  11  08:05:25  -7.47  -4.69  -269.531318    2             

Converged after 11 iterations.

Dipole moment: (46.568393, -5.304623, 0.440102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.786643
Potential:     +462.873344
External:        +0.000000
XC:            -125.321655
Entropy (-ST):   -0.523159
Local:          +10.965215
--------------------------
Free energy:   -269.792897
Extrapolated:  -269.531318

Fermi level: -1.96110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24480    0.23616
  0   296     -2.20572    0.23007
  0   297     -2.05439    0.17942
  0   298     -1.69017    0.01561

  1   295     -2.28443    0.24052
  1   296     -2.26165    0.23821
  1   297     -2.16002    0.21991
  1   298     -2.05501    0.17973



Forces in eV/Ang:
  0 Cu    0.00240   -0.00765    0.02832
  1 Cu    0.00350   -0.00194    0.04526
  2 Cu    0.00429    0.00071    0.04648
  3 Cu   -0.00236   -0.00049    0.04613
  4 Cu    0.00782   -0.01376   -0.03335
  5 Cu   -0.00469   -0.00068   -0.00915
  6 Cu   -0.01341   -0.02243   -0.03281
  7 Cu    0.00318   -0.01421   -0.01705
  8 Cu    0.01047   -0.00469   -0.01270
  9 Cu    0.00085    0.00052    0.00670
 10 Cu   -0.00104    0.00337    0.00777
 11 Cu   -0.00322   -0.00051    0.00434
 12 Cu    0.00766   -0.01520    0.01881
 13 Cu    0.00466    0.00353    0.02136
 14 Cu   -0.00226    0.00989   -0.00482
 15 Cu    0.00445   -0.00072    0.00510
 16 Cu   -0.00381    0.00217    0.05068
 17 Cu    0.00105    0.00184    0.03455
 18 Cu    0.00124    0.01019    0.02930
 19 Cu   -0.00994    0.00213    0.04605
 20 Cu   -0.01103   -0.02742   -0.01895
 21 Cu   -0.00241   -0.01272   -0.01360
 22 Cu   -0.01214   -0.00315   -0.04563
 23 Cu    0.00343    0.00314   -0.00011
 24 Cu   -0.00172    0.00034   -0.00063
 25 Cu    0.00110   -0.00094    0.00438
 26 Cu    0.00161    0.00408    0.00226
 27 Cu    0.00166   -0.00190   -0.00760
 28 Cu   -0.00366   -0.00493    0.01368
 29 Cu    0.00281   -0.00206   -0.00589
 30 Cu   -0.00468   -0.00006    0.05078
 31 Cu    0.00019   -0.00298    0.03861
 32 Cu   -0.00400   -0.00436   -0.04368
 33 Cu   -0.00388   -0.01745   -0.06070
 34 Cu   -0.01172   -0.00907   -0.00988
 35 Cu    0.00220    0.00658   -0.01364
 36 Cu    0.00025    0.00185    0.01095
 37 Cu    0.00579   -0.00061   -0.04437
 38 Cu    0.00446    0.00341    0.04517
 39 Cu    0.01024    0.00133    0.04935
 40 Cu   -0.00655   -0.00905   -0.04779
 41 Cu    0.00779   -0.00934   -0.03422
 42 Cu    0.00590   -0.00675   -0.03210
 43 Cu    0.00374   -0.00169   -0.00054
 44 Cu    0.00067   -0.00042   -0.00348
 45 Cu   -0.00379    0.00525   -0.00497
 46 Cu    0.00112    0.00026   -0.00675
 47 Cu    0.00483   -0.00804    0.00344
 48 H     0.05364   -0.02023    0.00466
 49 H    -0.04671    0.03767    0.01710
 50 H     0.00652    0.03467   -0.00712
 51 H    -0.00572   -0.01743   -0.00067
 52 H    -0.00211   -0.00396   -0.00208
 53 H    -0.00818    0.00581   -0.02053
 54 H     0.00700    0.00343   -0.00289
 55 H     0.01305   -0.01435    0.01283
 56 H    -0.00229    0.00572    0.02894
 57 H     0.00461   -0.01184    0.00214
 58 H    -0.00224    0.00074    0.00400
 59 H    -0.00130    0.00123    0.00085
 60 H    -0.00365    0.01090   -0.00131
 61 H    -0.00315    0.01314   -0.00541
 62 H    -0.00104   -0.00305    0.00211
 63 H     0.00287    0.00013   -0.00661
 64 H     0.00141   -0.00097    0.00298
 65 H     0.00056    0.00013    0.00418
 66 O     0.01615   -0.03480   -0.02191
 67 O     0.03447   -0.01759   -0.01048
 68 O    -0.00884    0.01470   -0.00750
 69 O    -0.03292    0.03246    0.02560
 70 O    -0.00389    0.01246    0.00408
 71 O     0.00725    0.00565   -0.00202
 72 O    -0.00081    0.00538   -0.00251
 73 O     0.01253    0.00377    0.00073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.151919    1.470473   14.200401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443421    3.683655   14.186366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734669    1.466078   14.197937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020355    3.684907   14.198860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296801    4.406941   16.329066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013226    2.186371   16.319150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723667    4.416603   16.278933    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443343    2.184686   16.299998    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730927    5.920270   14.196768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019092    8.139256   14.197232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298584    5.905246   14.203033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581804    8.144776   14.187341    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584642    6.642430   16.282585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295322    8.858008   16.311649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014080    6.639299   16.316200    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304696    1.461907   14.204504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581996    3.686232   14.192509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157549    4.414750   16.274402    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571621    2.200163   16.356931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160372    5.914521   14.189288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443864    8.139376   14.187661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723846    8.863591   16.281090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438559    6.638230   16.306211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153270    8.865688   16.273722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308347    1.759538   19.567453    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308757    2.580918   18.001915    ( 0.0000,  0.0000,  0.0000)
  50 H      6.531741    2.451356   19.882533    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025830    4.630904   19.661029    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190481    4.522042   18.580678    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762374    4.003675   19.643342    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376433    4.912671   18.524930    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751440    1.506045   20.245983    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695073    3.094073   20.271363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355094    6.187148   19.668948    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356971    7.077099   18.554952    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099439    6.830876   20.107318    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026297    9.002075   19.664900    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189736    8.934821   18.575753    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792697    8.468292   19.695126    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388369    9.328754   18.527144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663318    5.900620   20.069980    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602417    7.622658   20.084538    ( 0.0000,  0.0000,  0.0000)
  66 O      7.466435    2.597464   19.388774    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039850    4.575608   19.579521    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342256    0.400779   19.540499    ( 0.0000,  0.0000,  0.0000)
  69 O      5.216950    2.311829   20.623540    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488510    7.027982   19.561293    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038229    8.909868   19.577010    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324354    4.843530   19.536791    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106602    6.769990   20.462095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:27  -3.87   +inf  -269.538791    3             
iter:   2  08:08:31  -4.67  -3.26  -269.537640    3             
iter:   3  08:09:36  -5.64  -3.38  -269.534272    2             
iter:   4  08:10:41  -4.96  -3.65  -269.533559    3             
iter:   5  08:11:46  -5.86  -3.85  -269.533258    2             
iter:   6  08:12:50  -5.64  -3.95  -269.533379    2             
iter:   7  08:13:55  -6.07  -4.08  -269.533106    3             
iter:   8  08:15:00  -6.91  -4.38  -269.533093    2             
iter:   9  08:16:05  -7.25  -4.50  -269.533093    2             
iter:  10  08:17:10  -6.86  -4.56  -269.533111    2             
iter:  11  08:18:14  -7.57  -4.81  -269.533098    2             

Converged after 11 iterations.

Dipole moment: (46.425028, -5.788204, 0.450780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.124438
Potential:     +463.103361
External:        +0.000000
XC:            -125.213657
Entropy (-ST):   -0.523107
Local:          +10.963189
--------------------------
Free energy:   -269.794651
Extrapolated:  -269.533098

Fermi level: -1.95208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23565    0.23614
  0   296     -2.19798    0.23030
  0   297     -2.04647    0.17998
  0   298     -1.68048    0.01551

  1   295     -2.27551    0.24053
  1   296     -2.25255    0.23820
  1   297     -2.15195    0.22017
  1   298     -2.04608    0.17978



Forces in eV/Ang:
  0 Cu    0.00254   -0.00562    0.02843
  1 Cu    0.00360   -0.00021    0.04454
  2 Cu    0.00401    0.00232    0.04595
  3 Cu   -0.00219    0.00112    0.04532
  4 Cu    0.00791   -0.01450   -0.03572
  5 Cu   -0.00323    0.00016   -0.01018
  6 Cu   -0.01298   -0.02203   -0.03337
  7 Cu    0.00201   -0.01328   -0.01884
  8 Cu    0.00750   -0.00326   -0.00810
  9 Cu   -0.00201    0.00084    0.01070
 10 Cu    0.00013    0.00718    0.00905
 11 Cu   -0.00085    0.00008    0.00889
 12 Cu    0.00586   -0.01150    0.01547
 13 Cu    0.00324    0.00092    0.01624
 14 Cu    0.00037    0.00890   -0.00984
 15 Cu    0.00456   -0.00055   -0.00302
 16 Cu   -0.00364    0.00048    0.04972
 17 Cu    0.00098    0.00002    0.03393
 18 Cu    0.00158    0.00824    0.02883
 19 Cu   -0.00940    0.00033    0.04553
 20 Cu   -0.01126   -0.02771   -0.01869
 21 Cu   -0.00282   -0.01364   -0.01380
 22 Cu   -0.01230   -0.00417   -0.04637
 23 Cu    0.00319    0.00150   -0.00212
 24 Cu   -0.00249   -0.00035    0.00222
 25 Cu    0.00103   -0.00258    0.00694
 26 Cu   -0.00035    0.00448    0.00688
 27 Cu   -0.00078   -0.00428   -0.00963
 28 Cu   -0.00334   -0.00388    0.00642
 29 Cu    0.00399   -0.00498   -0.01032
 30 Cu   -0.00458    0.00174    0.05029
 31 Cu   -0.00005   -0.00117    0.03757
 32 Cu   -0.00410   -0.00265   -0.04497
 33 Cu   -0.00389   -0.01661   -0.06194
 34 Cu   -0.00880   -0.00487   -0.00937
 35 Cu    0.00201    0.00341   -0.01692
 36 Cu    0.00184    0.00238    0.00301
 37 Cu    0.00252    0.00350   -0.01945
 38 Cu    0.00397    0.00182    0.04417
 39 Cu    0.00977   -0.00025    0.04898
 40 Cu   -0.00573   -0.00942   -0.04768
 41 Cu    0.00816   -0.00986   -0.03291
 42 Cu    0.00741   -0.00819   -0.03199
 43 Cu    0.00281   -0.00111    0.00195
 44 Cu    0.00153   -0.00210   -0.00211
 45 Cu   -0.00224    0.00446   -0.00727
 46 Cu    0.00092    0.00086   -0.01034
 47 Cu    0.00350   -0.00487   -0.00649
 48 H     0.01903    0.01722   -0.04407
 49 H    -0.03043    0.01457    0.06629
 50 H    -0.02010    0.02425   -0.01266
 51 H     0.03038   -0.02447    0.00010
 52 H    -0.00217   -0.00210   -0.01594
 53 H    -0.00289    0.01585   -0.02053
 54 H     0.00682    0.00083   -0.01183
 55 H     0.01964    0.01868    0.04127
 56 H    -0.03755    0.02301    0.03221
 57 H    -0.00383    0.00528    0.00137
 58 H    -0.00069    0.00101    0.00092
 59 H     0.00737    0.00466   -0.00336
 60 H     0.00610    0.01417    0.00113
 61 H    -0.00827    0.00467    0.00329
 62 H     0.00469    0.00382   -0.00040
 63 H    -0.00276    0.00755   -0.01832
 64 H     0.00383    0.00222    0.00481
 65 H     0.00468   -0.00331    0.00026
 66 O     0.07315   -0.06541   -0.01341
 67 O    -0.00862   -0.01177   -0.00949
 68 O    -0.02581    0.00604    0.01460
 69 O     0.00796   -0.02578   -0.03961
 70 O     0.01219   -0.00204    0.00676
 71 O     0.01028    0.00674   -0.02541
 72 O    -0.00784   -0.00908    0.00196
 73 O    -0.00866   -0.00339    0.00314

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153214    1.469883   14.199101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444038    3.683476   14.186635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734852    1.465771   14.198589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019965    3.684763   14.198763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297659    4.405335   16.331161    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014180    2.186804   16.321483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723444    4.417343   16.279176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443934    2.184354   16.300684    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731484    5.920661   14.197425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019188    8.139228   14.197441    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298795    5.905388   14.203471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582441    8.145049   14.187425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585280    6.642770   16.282235    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295339    8.857618   16.313278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014630    6.639577   16.316352    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303529    1.460670   14.203286    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582373    3.687089   14.191555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157807    4.414953   16.275660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571707    2.200069   16.350371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161180    5.914411   14.189238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444275    8.139315   14.187825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723821    8.864118   16.281703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439020    6.638389   16.306621    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154129    8.864915   16.274796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309394    1.759966   19.563167    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293502    2.588641   18.006680    ( 0.0000,  0.0000,  0.0000)
  50 H      6.530668    2.453118   19.883401    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028421    4.627529   19.660904    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193625    4.517604   18.582043    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762522    4.005256   19.636636    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380019    4.918401   18.524248    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755258    1.508311   20.246975    ( 0.0000,  0.0000,  0.0000)
  56 H      4.699727    3.097067   20.272476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353332    6.186701   19.668547    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354845    7.077566   18.555081    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100358    6.831361   20.106655    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026761    9.004457   19.665793    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192389    8.943013   18.578815    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793012    8.469645   19.695419    ( 0.0000,  0.0000,  0.0000)
  63 H      1.393367    9.323891   18.524447    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664057    5.901491   20.070606    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603019    7.623488   20.086033    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464600    2.591587   19.379468    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041430    4.571776   19.580681    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342000    0.401501   19.539441    ( 0.0000,  0.0000,  0.0000)
  69 O      5.216420    2.311570   20.628994    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487657    7.027871   19.561719    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039346    8.913063   19.578473    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324548    4.844001   19.536428    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106857    6.770430   20.462271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:18  -3.93   +inf  -269.536855    2             
iter:   2  08:22:23  -5.19  -3.55  -269.535733    3             
iter:   3  08:23:28  -5.24  -3.57  -269.536178    3             
iter:   4  08:24:32  -5.10  -3.52  -269.534582    3             
iter:   5  08:25:37  -5.73  -3.80  -269.534082    3             
iter:   6  08:26:42  -5.85  -3.98  -269.534151    2             
iter:   7  08:27:47  -6.23  -4.12  -269.534227    2             
iter:   8  08:28:51  -6.65  -4.22  -269.534118    2             
iter:   9  08:29:56  -6.25  -4.38  -269.534058    2             
iter:  10  08:31:01  -7.80  -4.54  -269.534057    2             

Converged after 10 iterations.

Dipole moment: (46.309789, -6.253752, 0.458520) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.198570
Potential:     +463.143603
External:        +0.000000
XC:            -125.187667
Entropy (-ST):   -0.523049
Local:          +10.970101
--------------------------
Free energy:   -269.795581
Extrapolated:  -269.534057

Fermi level: -1.94495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22855    0.23615
  0   296     -2.19188    0.23049
  0   297     -2.04023    0.18042
  0   298     -1.67296    0.01545

  1   295     -2.26887    0.24057
  1   296     -2.24514    0.23816
  1   297     -2.14578    0.22042
  1   298     -2.03921    0.17990



Forces in eV/Ang:
  0 Cu    0.00258   -0.00596    0.02893
  1 Cu    0.00329   -0.00060    0.04448
  2 Cu    0.00403    0.00165    0.04559
  3 Cu   -0.00180    0.00087    0.04488
  4 Cu    0.00793   -0.01419   -0.03478
  5 Cu   -0.00114   -0.00122   -0.01123
  6 Cu   -0.01340   -0.02101   -0.03174
  7 Cu   -0.00001   -0.01479   -0.02063
  8 Cu   -0.00021    0.00037    0.00257
  9 Cu   -0.00456    0.00236    0.01305
 10 Cu    0.00315    0.01074    0.00874
 11 Cu    0.00404    0.00210    0.01404
 12 Cu    0.00630   -0.00809    0.01365
 13 Cu    0.00567    0.00029    0.01321
 14 Cu    0.00448    0.00198   -0.00375
 15 Cu   -0.00244    0.00352    0.00074
 16 Cu   -0.00369    0.00090    0.04997
 17 Cu    0.00125    0.00027    0.03428
 18 Cu    0.00176    0.00845    0.02977
 19 Cu   -0.00945    0.00056    0.04599
 20 Cu   -0.01109   -0.02897   -0.01676
 21 Cu   -0.00277   -0.01262   -0.01144
 22 Cu   -0.01275   -0.00195   -0.04502
 23 Cu    0.00348   -0.00261   -0.00632
 24 Cu   -0.00093   -0.00174    0.00341
 25 Cu    0.00198   -0.00603    0.00803
 26 Cu   -0.00344    0.00165    0.00913
 27 Cu   -0.00514   -0.00941   -0.00509
 28 Cu    0.00147    0.00337    0.00322
 29 Cu    0.00712   -0.00987   -0.00659
 30 Cu   -0.00465    0.00151    0.05008
 31 Cu   -0.00013   -0.00131    0.03733
 32 Cu   -0.00408   -0.00342   -0.04630
 33 Cu   -0.00306   -0.01540   -0.06220
 34 Cu   -0.00256    0.00244   -0.00090
 35 Cu   -0.00023    0.00029   -0.00911
 36 Cu   -0.00109   -0.00465    0.00329
 37 Cu    0.00148    0.00659    0.00677
 38 Cu    0.00386    0.00243    0.04429
 39 Cu    0.00954    0.00007    0.04948
 40 Cu   -0.00551   -0.01046   -0.04666
 41 Cu    0.00856   -0.01119   -0.03241
 42 Cu    0.00906   -0.00758   -0.02984
 43 Cu   -0.00134   -0.00067    0.00252
 44 Cu    0.00113   -0.00430   -0.00380
 45 Cu    0.00167    0.00502   -0.00409
 46 Cu    0.00014   -0.00180   -0.00775
 47 Cu   -0.00410    0.00844   -0.00450
 48 H     0.06687   -0.09176   -0.05556
 49 H    -0.00457   -0.01262    0.10509
 50 H     0.01981    0.00079   -0.03668
 51 H     0.00377   -0.02768    0.00426
 52 H    -0.00241   -0.00361   -0.02040
 53 H    -0.01477   -0.00894   -0.01687
 54 H     0.00726   -0.00055    0.00399
 55 H    -0.03416   -0.05093    0.01139
 56 H    -0.03381   -0.01723    0.05301
 57 H     0.00107    0.00136    0.00334
 58 H     0.00268    0.00089    0.00982
 59 H     0.00365    0.00537   -0.00101
 60 H     0.02810    0.01454    0.00007
 61 H    -0.00397    0.00208   -0.03692
 62 H    -0.00474   -0.01045    0.00128
 63 H    -0.00849    0.00799    0.02806
 64 H     0.00099    0.00148    0.00248
 65 H     0.00161   -0.00169   -0.00784
 66 O    -0.07180    0.10231    0.00584
 67 O     0.02398   -0.00714   -0.01642
 68 O     0.00194    0.01207   -0.03738
 69 O     0.09307    0.11558   -0.06101
 70 O     0.00069    0.00614   -0.00463
 71 O    -0.02057   -0.00952    0.02035
 72 O     0.00725    0.00985   -0.02305
 73 O     0.00110   -0.00369    0.00295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153191    1.469896   14.199146    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443985    3.683494   14.186753    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734899    1.465879   14.198668    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020021    3.684778   14.198908    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297760    4.405190   16.331367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014237    2.186784   16.321606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723492    4.417363   16.279084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443953    2.184377   16.300644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731522    5.920635   14.197344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019180    8.139206   14.197456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298819    5.905298   14.203568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582405    8.145070   14.187501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585230    6.642666   16.282141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295352    8.857611   16.313250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014710    6.639449   16.316256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303514    1.460694   14.203268    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582373    3.687084   14.191441    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157819    4.414900   16.275648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571730    2.200122   16.350510    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161164    5.914397   14.189260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444291    8.139267   14.187761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723840    8.864148   16.281606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439029    6.638365   16.306508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154099    8.864967   16.274686    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310051    1.759255   19.562955    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293190    2.588893   18.006148    ( 0.0000,  0.0000,  0.0000)
  50 H      6.531476    2.453318   19.883275    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028404    4.627353   19.660947    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193573    4.517649   18.581873    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762280    4.005090   19.636545    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380047    4.918351   18.524335    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754709    1.507862   20.247293    ( 0.0000,  0.0000,  0.0000)
  56 H      4.699215    3.096838   20.273198    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353364    6.186659   19.668585    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354881    7.077549   18.555215    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100361    6.831411   20.106719    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026991    9.004532   19.665774    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192338    8.943002   18.578473    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793010    8.469488   19.695450    ( 0.0000,  0.0000,  0.0000)
  63 H      1.393212    9.324014   18.524777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664042    5.901506   20.070653    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603027    7.623495   20.085976    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464143    2.592846   19.380152    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041621    4.571884   19.580500    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342104    0.401538   19.539082    ( 0.0000,  0.0000,  0.0000)
  69 O      5.216955    2.312694   20.628814    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487698    7.027903   19.561673    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039103    8.912878   19.578649    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324579    4.844079   19.536206    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106853    6.770405   20.462325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:43  -5.23   +inf  -269.535713    3             
iter:   2  08:36:47  -5.38  -3.70  -269.535458    2             
iter:   3  08:37:52  -6.22  -3.73  -269.534554    2             
iter:   4  08:38:57  -5.77  -4.34  -269.534509    3             
iter:   5  08:40:01  -6.89  -4.48  -269.534507    2             
iter:   6  08:41:06  -6.86  -4.65  -269.534473    2             
iter:   7  08:42:11  -6.87  -4.81  -269.534455    2             
iter:   8  08:43:16  -7.96  -4.93  -269.534447    1             

Converged after 8 iterations.

Dipole moment: (46.307849, -6.240623, 0.457766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.270684
Potential:     +463.210714
External:        +0.000000
XC:            -125.170927
Entropy (-ST):   -0.523086
Local:          +10.957994
--------------------------
Free energy:   -269.795990
Extrapolated:  -269.534447

Fermi level: -1.94591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.22957    0.23616
  0   296     -2.19272    0.23047
  0   297     -2.04107    0.18036
  0   298     -1.67393    0.01545

  1   295     -2.26986    0.24057
  1   296     -2.24605    0.23816
  1   297     -2.14653    0.22036
  1   298     -2.04014    0.17989



Forces in eV/Ang:
  0 Cu    0.00278   -0.00620    0.02942
  1 Cu    0.00395   -0.00029    0.04512
  2 Cu    0.00337    0.00156    0.04611
  3 Cu   -0.00236    0.00132    0.04547
  4 Cu    0.00765   -0.01471   -0.03563
  5 Cu   -0.00193   -0.00066   -0.01110
  6 Cu   -0.01282   -0.02156   -0.03404
  7 Cu    0.00064   -0.01438   -0.02107
  8 Cu    0.00154   -0.00039   -0.00142
  9 Cu   -0.00482    0.00200    0.01125
 10 Cu    0.00245    0.00883    0.00723
 11 Cu    0.00378    0.00029    0.01261
 12 Cu    0.00323   -0.00360    0.01188
 13 Cu   -0.00069   -0.00077    0.01438
 14 Cu    0.00358    0.00384   -0.00238
 15 Cu    0.00583    0.00228   -0.00256
 16 Cu   -0.00312    0.00117    0.05012
 17 Cu    0.00097   -0.00018    0.03446
 18 Cu    0.00184    0.00879    0.02952
 19 Cu   -0.00869    0.00013    0.04529
 20 Cu   -0.01065   -0.02816   -0.01871
 21 Cu   -0.00220   -0.01308   -0.01390
 22 Cu   -0.01209   -0.00265   -0.04756
 23 Cu    0.00158   -0.00146   -0.00537
 24 Cu   -0.00226   -0.00036    0.00263
 25 Cu    0.00267   -0.00560    0.00651
 26 Cu   -0.00198    0.00244    0.00729
 27 Cu   -0.00185   -0.00845   -0.00238
 28 Cu   -0.00269   -0.00226    0.00307
 29 Cu    0.00468   -0.00835   -0.00428
 30 Cu   -0.00420    0.00114    0.05026
 31 Cu   -0.00024   -0.00096    0.03827
 32 Cu   -0.00392   -0.00310   -0.04762
 33 Cu   -0.00329   -0.01558   -0.06366
 34 Cu   -0.00352    0.00183   -0.00419
 35 Cu    0.00080    0.00017   -0.01134
 36 Cu    0.00330    0.00287   -0.00219
 37 Cu   -0.00117    0.00648    0.00658
 38 Cu    0.00322    0.00260    0.04462
 39 Cu    0.00905   -0.00038    0.04948
 40 Cu   -0.00570   -0.00991   -0.04806
 41 Cu    0.00840   -0.01072   -0.03392
 42 Cu    0.00794   -0.00808   -0.03145
 43 Cu    0.00019   -0.00039    0.00239
 44 Cu    0.00162   -0.00323   -0.00299
 45 Cu    0.00026    0.00359   -0.00090
 46 Cu   -0.00006   -0.00070   -0.00440
 47 Cu    0.00234   -0.00028   -0.00862
 48 H     0.03000   -0.03693   -0.06330
 49 H    -0.00202   -0.01280    0.10415
 50 H    -0.00589   -0.00051   -0.02447
 51 H     0.01007   -0.02546    0.00276
 52 H    -0.00511   -0.00068   -0.02119
 53 H    -0.00979   -0.00152   -0.01339
 54 H     0.00527   -0.00399   -0.00397
 55 H    -0.00798   -0.00426    0.03332
 56 H    -0.05047    0.00374    0.04084
 57 H     0.00200    0.00228    0.00317
 58 H     0.00340    0.00050    0.00430
 59 H     0.00322    0.00474    0.00001
 60 H     0.01450    0.01543    0.00119
 61 H    -0.00827   -0.00412   -0.02167
 62 H    -0.00083   -0.00395    0.00034
 63 H    -0.01234    0.01317    0.00648
 64 H     0.00052   -0.00000    0.00216
 65 H     0.00287   -0.00488   -0.00664
 66 O     0.00036    0.02922   -0.02167
 67 O     0.00990   -0.01774   -0.01491
 68 O    -0.00997    0.00605   -0.00378
 69 O     0.06930    0.02388   -0.06539
 70 O    -0.00279    0.00409    0.00138
 71 O     0.00766    0.01432   -0.00150
 72 O     0.00487    0.00772   -0.01712
 73 O    -0.00004    0.00132    0.00381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153163    1.469914   14.199195    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443866    3.683527   14.186984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734994    1.466089   14.198818    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020139    3.684789   14.199205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297945    4.404926   16.331795    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014283    2.186726   16.321886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723584    4.417428   16.278899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444100    2.184411   16.300511    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731582    5.920595   14.197180    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019148    8.139174   14.197478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298881    5.905107   14.203759    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582345    8.145123   14.187641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585164    6.642452   16.281968    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295329    8.857524   16.313183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014852    6.639190   16.316076    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303472    1.460740   14.203188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582386    3.687069   14.191164    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157902    4.414880   16.275550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571749    2.200236   16.350815    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161148    5.914370   14.189304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444331    8.139177   14.187631    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723865    8.864192   16.281431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439046    6.638328   16.306303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154116    8.864969   16.274393    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311018    1.758409   19.562438    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292522    2.589469   18.004840    ( 0.0000,  0.0000,  0.0000)
  50 H      6.532958    2.453751   19.883174    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028441    4.627010   19.661022    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193425    4.517791   18.581499    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761813    4.004818   19.636398    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380078    4.918196   18.524429    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753832    1.507475   20.248267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697889    3.096600   20.274621    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353447    6.186573   19.668666    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354966    7.077504   18.555439    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100356    6.831510   20.106876    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027313    9.004700   19.665745    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192173    8.942901   18.577926    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793061    8.469228   19.695505    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392824    9.324348   18.525224    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664001    5.901518   20.070751    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603056    7.623474   20.085869    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464060    2.594693   19.381346    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041851    4.572001   19.580130    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342186    0.401532   19.538727    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217782    2.313980   20.628417    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487748    7.027945   19.561648    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038926    8.912765   19.578755    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324613    4.844220   19.535803    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106829    6.770417   20.462454    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:12  -5.05   +inf  -269.535585    3             
iter:   2  08:46:17  -5.99  -3.85  -269.534946    3             
iter:   3  08:47:22  -6.32  -4.02  -269.534784    2             
iter:   4  08:48:26  -5.86  -4.08  -269.534566    3             
iter:   5  08:49:31  -6.48  -4.31  -269.534607    2             
iter:   6  08:50:36  -6.46  -4.48  -269.534571    2             
iter:   7  08:51:40  -6.85  -4.72  -269.534565    2             
iter:   8  08:52:45  -7.31  -4.66  -269.534560    2             
iter:   9  08:53:50  -7.85  -4.83  -269.534543    2             

Converged after 9 iterations.

Dipole moment: (46.308824, -6.228461, 0.456737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.280459
Potential:     +463.211182
External:        +0.000000
XC:            -125.161718
Entropy (-ST):   -0.523067
Local:          +10.957985
--------------------------
Free energy:   -269.796076
Extrapolated:  -269.534543

Fermi level: -1.94716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23075    0.23615
  0   296     -2.19383    0.23044
  0   297     -2.04226    0.18033
  0   298     -1.67528    0.01547

  1   295     -2.27112    0.24057
  1   296     -2.24728    0.23816
  1   297     -2.14757    0.22031
  1   298     -2.04143    0.17991



Forces in eV/Ang:
  0 Cu    0.00246   -0.00595    0.02758
  1 Cu    0.00342   -0.00054    0.04335
  2 Cu    0.00392    0.00166    0.04441
  3 Cu   -0.00207    0.00087    0.04369
  4 Cu    0.00782   -0.01422   -0.03438
  5 Cu   -0.00134   -0.00073   -0.01113
  6 Cu   -0.01413   -0.02116   -0.03362
  7 Cu   -0.00002   -0.01474   -0.02104
  8 Cu    0.00074    0.00008   -0.00007
  9 Cu   -0.00371    0.00187    0.00935
 10 Cu    0.00187    0.00823    0.00546
 11 Cu    0.00328    0.00110    0.01082
 12 Cu    0.00330   -0.00254    0.00688
 13 Cu    0.00032   -0.00136    0.01072
 14 Cu    0.00254    0.00399   -0.00580
 15 Cu    0.00274    0.00207   -0.00464
 16 Cu   -0.00343    0.00098    0.04874
 17 Cu    0.00128    0.00020    0.03319
 18 Cu    0.00166    0.00847    0.02831
 19 Cu   -0.00918    0.00050    0.04438
 20 Cu   -0.01087   -0.02864   -0.01713
 21 Cu   -0.00227   -0.01306   -0.01220
 22 Cu   -0.01252   -0.00162   -0.04688
 23 Cu    0.00248   -0.00168   -0.00558
 24 Cu   -0.00098   -0.00153    0.00165
 25 Cu    0.00169   -0.00449    0.00502
 26 Cu   -0.00266    0.00181    0.00643
 27 Cu   -0.00208   -0.00630   -0.00495
 28 Cu   -0.00115   -0.00245    0.00055
 29 Cu    0.00409   -0.00705   -0.00699
 30 Cu   -0.00443    0.00134    0.04876
 31 Cu    0.00001   -0.00134    0.03593
 32 Cu   -0.00381   -0.00393   -0.04717
 33 Cu   -0.00216   -0.01563   -0.06358
 34 Cu   -0.00203    0.00167   -0.00250
 35 Cu    0.00057   -0.00052   -0.00849
 36 Cu    0.00352    0.00204   -0.00584
 37 Cu    0.00072    0.00418    0.00398
 38 Cu    0.00368    0.00239    0.04296
 39 Cu    0.00925    0.00004    0.04809
 40 Cu   -0.00591   -0.00996   -0.04777
 41 Cu    0.00876   -0.01084   -0.03410
 42 Cu    0.00852   -0.00804   -0.03086
 43 Cu   -0.00011   -0.00006    0.00127
 44 Cu    0.00132   -0.00269   -0.00328
 45 Cu    0.00052    0.00212   -0.00185
 46 Cu    0.00091   -0.00029   -0.00690
 47 Cu    0.00086    0.00039   -0.01056
 48 H    -0.01332    0.03238   -0.07279
 49 H    -0.00397   -0.00951    0.09155
 50 H    -0.03416    0.00251   -0.01037
 51 H     0.01719   -0.02378    0.00062
 52 H    -0.00452   -0.00101   -0.02090
 53 H    -0.00228    0.01182   -0.01477
 54 H     0.00632   -0.00260   -0.01824
 55 H     0.02460    0.04580    0.05680
 56 H    -0.05560    0.02429    0.03035
 57 H     0.00132    0.00362    0.00242
 58 H     0.00223    0.00092   -0.00300
 59 H     0.00154    0.00381    0.00080
 60 H     0.00110    0.01588    0.00290
 61 H    -0.01085   -0.00401   -0.00071
 62 H     0.00276    0.00359   -0.00219
 63 H    -0.01070    0.01252   -0.02044
 64 H     0.00080   -0.00148    0.00115
 65 H     0.00293   -0.00646   -0.00479
 66 O     0.08728   -0.05021   -0.02166
 67 O    -0.00243   -0.01452   -0.00996
 68 O    -0.02281    0.00398    0.02604
 69 O     0.03562   -0.06116   -0.07058
 70 O     0.00067    0.00285    0.01075
 71 O     0.02710    0.01666   -0.02347
 72 O    -0.00370   -0.00628    0.00245
 73 O     0.00102    0.00399    0.00220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153159    1.469916   14.199199    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443854    3.683530   14.187005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735003    1.466110   14.198830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020151    3.684790   14.199233    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297963    4.404903   16.331829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014285    2.186717   16.321911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723591    4.417438   16.278872    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444117    2.184413   16.300488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731589    5.920591   14.197162    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019146    8.139169   14.197478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298886    5.905089   14.203776    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582338    8.145128   14.187653    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585159    6.642434   16.281945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295326    8.857508   16.313170    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014864    6.639165   16.316051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303470    1.460744   14.203179    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582389    3.687066   14.191137    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157917    4.414883   16.275524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571753    2.200243   16.350842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161147    5.914368   14.189307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444335    8.139169   14.187617    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723867    8.864192   16.281413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439050    6.638326   16.306277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154121    8.864963   16.274351    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310987    1.758532   19.562341    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292445    2.589538   18.004684    ( 0.0000,  0.0000,  0.0000)
  50 H      6.533024    2.453804   19.883205    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028471    4.626975   19.661024    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193407    4.517808   18.581454    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761784    4.004828   19.636380    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380083    4.918178   18.524395    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753841    1.507600   20.248456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697708    3.096646   20.274744    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353456    6.186569   19.668673    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354973    7.077500   18.555440    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100352    6.831519   20.106896    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027304    9.004723   19.665748    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192144    8.942884   18.577929    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793079    8.469226   19.695504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392781    9.324389   18.525186    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663997    5.901514   20.070759    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603061    7.623464   20.085862    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464330    2.594636   19.381444    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041833    4.572009   19.580102    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342150    0.401520   19.538794    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217778    2.313825   20.628348    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487758    7.027946   19.561675    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038984    8.912784   19.578691    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324594    4.844200   19.535810    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106829    6.770429   20.462465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:59  -5.30   +inf  -269.537356    2             
iter:   2  08:59:04  -5.04  -3.53  -269.536303    2             
iter:   3  09:00:08  -5.86  -3.62  -269.534678    2             
iter:   4  09:01:13  -6.42  -4.60  -269.534626    2             
iter:   5  09:02:18  -7.61  -5.02  -269.534618    2             

Converged after 5 iterations.

Dipole moment: (46.311479, -6.228487, 0.456047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.325118
Potential:     +463.249262
External:        +0.000000
XC:            -125.161100
Entropy (-ST):   -0.523057
Local:          +10.963867
--------------------------
Free energy:   -269.796147
Extrapolated:  -269.534618

Fermi level: -1.94745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23105    0.23615
  0   296     -2.19409    0.23044
  0   297     -2.04251    0.18031
  0   298     -1.67562    0.01547

  1   295     -2.27143    0.24058
  1   296     -2.24756    0.23816
  1   297     -2.14791    0.22032
  1   298     -2.04174    0.17992



Forces in eV/Ang:
  0 Cu    0.00253   -0.00617    0.02847
  1 Cu    0.00344   -0.00053    0.04425
  2 Cu    0.00394    0.00154    0.04529
  3 Cu   -0.00203    0.00092    0.04444
  4 Cu    0.00785   -0.01420   -0.03442
  5 Cu   -0.00144   -0.00095   -0.01089
  6 Cu   -0.01361   -0.02130   -0.03355
  7 Cu    0.00019   -0.01485   -0.02087
  8 Cu    0.00090   -0.00010   -0.00015
  9 Cu   -0.00406    0.00194    0.00947
 10 Cu    0.00189    0.00787    0.00624
 11 Cu    0.00342    0.00085    0.01118
 12 Cu    0.00424   -0.00513    0.01168
 13 Cu    0.00207   -0.00024    0.01285
 14 Cu    0.00353    0.00239   -0.00335
 15 Cu    0.00271    0.00195   -0.00255
 16 Cu   -0.00352    0.00111    0.04958
 17 Cu    0.00122    0.00017    0.03378
 18 Cu    0.00171    0.00871    0.02895
 19 Cu   -0.00931    0.00047    0.04516
 20 Cu   -0.01106   -0.02854   -0.01710
 21 Cu   -0.00222   -0.01288   -0.01246
 22 Cu   -0.01235   -0.00202   -0.04680
 23 Cu    0.00207   -0.00133   -0.00594
 24 Cu   -0.00118   -0.00125    0.00185
 25 Cu    0.00187   -0.00447    0.00502
 26 Cu   -0.00253    0.00190    0.00651
 27 Cu   -0.00225   -0.00706   -0.00214
 28 Cu   -0.00071   -0.00083    0.00131
 29 Cu    0.00510   -0.00760   -0.00613
 30 Cu   -0.00451    0.00123    0.04968
 31 Cu   -0.00006   -0.00130    0.03720
 32 Cu   -0.00394   -0.00359   -0.04692
 33 Cu   -0.00270   -0.01554   -0.06325
 34 Cu   -0.00221    0.00138   -0.00220
 35 Cu    0.00086   -0.00040   -0.00851
 36 Cu    0.00171    0.00072   -0.00242
 37 Cu   -0.00099    0.00550    0.00386
 38 Cu    0.00372    0.00253    0.04394
 39 Cu    0.00942    0.00000    0.04903
 40 Cu   -0.00561   -0.01005   -0.04750
 41 Cu    0.00863   -0.01095   -0.03390
 42 Cu    0.00832   -0.00774   -0.03063
 43 Cu    0.00014   -0.00012    0.00098
 44 Cu    0.00140   -0.00271   -0.00334
 45 Cu    0.00033    0.00356   -0.00179
 46 Cu    0.00014   -0.00038   -0.00603
 47 Cu    0.00062    0.00162   -0.00728
 48 H    -0.00914    0.02707   -0.07008
 49 H    -0.00366   -0.00896    0.09228
 50 H    -0.03119    0.00207   -0.01224
 51 H     0.01580   -0.02289    0.00030
 52 H    -0.00452   -0.00119   -0.02022
 53 H    -0.00287    0.01079   -0.01453
 54 H     0.00580   -0.00243   -0.01716
 55 H     0.02077    0.03657    0.05195
 56 H    -0.05119    0.01967    0.03004
 57 H     0.00138    0.00361    0.00193
 58 H     0.00257    0.00068   -0.00221
 59 H     0.00143    0.00345    0.00053
 60 H     0.00305    0.01504    0.00200
 61 H    -0.01053   -0.00392   -0.00224
 62 H     0.00258    0.00298   -0.00238
 63 H    -0.01028    0.01106   -0.01690
 64 H     0.00110   -0.00121    0.00087
 65 H     0.00257   -0.00627   -0.00499
 66 O     0.09236   -0.05059   -0.01888
 67 O    -0.00197   -0.01641   -0.00908
 68 O    -0.01754   -0.00282    0.02583
 69 O     0.03424   -0.06278   -0.06905
 70 O     0.00105    0.00091    0.00956
 71 O     0.02504    0.01334   -0.02764
 72 O    -0.00694   -0.00733    0.00149
 73 O     0.00067    0.00279    0.00190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153154    1.469921   14.199208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443831    3.683536   14.187046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735020    1.466151   14.198855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020176    3.684793   14.199291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298001    4.404851   16.331911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014292    2.186703   16.321966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723608    4.417453   16.278823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444152    2.184417   16.300447    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731602    5.920583   14.197124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019142    8.139160   14.197478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298897    5.905052   14.203810    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582325    8.145139   14.187678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585149    6.642395   16.281906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295320    8.857481   16.313146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014891    6.639113   16.316004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303465    1.460752   14.203164    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582394    3.687059   14.191084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157941    4.414886   16.275483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571756    2.200262   16.350898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161146    5.914364   14.189311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444344    8.139154   14.187587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723871    8.864197   16.281377    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439056    6.638321   16.306227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154130    8.864953   16.274276    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310937    1.758764   19.562152    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292294    2.589676   18.004379    ( 0.0000,  0.0000,  0.0000)
  50 H      6.533163    2.453908   19.883261    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028527    4.626906   19.661027    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193371    4.517841   18.581366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761725    4.004845   19.636344    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380092    4.918144   18.524330    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753851    1.507826   20.248823    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697356    3.096727   20.274989    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353474    6.186560   19.668687    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354989    7.077491   18.555445    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100342    6.831535   20.106935    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027292    9.004768   19.665751    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192086    8.942850   18.577932    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793116    8.469219   19.695501    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392695    9.324469   18.525119    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663990    5.901507   20.070775    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603070    7.623444   20.085847    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464888    2.594518   19.381648    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041799    4.572018   19.580048    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342090    0.401479   19.538928    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217768    2.313509   20.628209    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487780    7.027941   19.561726    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039095    8.912813   19.578552    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324548    4.844157   19.535823    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106827    6.770452   20.462487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:22  -5.77   +inf  -269.535694    2             
iter:   2  09:07:26  -5.49  -3.76  -269.535265    2             
iter:   3  09:08:31  -6.36  -3.83  -269.534740    2             
iter:   4  09:09:36  -6.74  -4.80  -269.534740    2             
iter:   5  09:10:40  -7.73  -5.05  -269.534733    2             

Converged after 5 iterations.

Dipole moment: (46.316664, -6.230509, 0.456386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.284075
Potential:     +463.215880
External:        +0.000000
XC:            -125.169865
Entropy (-ST):   -0.523064
Local:          +10.964859
--------------------------
Free energy:   -269.796265
Extrapolated:  -269.534733

Fermi level: -1.94764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23123    0.23615
  0   296     -2.19426    0.23043
  0   297     -2.04269    0.18030
  0   298     -1.67581    0.01547

  1   295     -2.27163    0.24058
  1   296     -2.24774    0.23815
  1   297     -2.14793    0.22027
  1   298     -2.04194    0.17992



Forces in eV/Ang:
  0 Cu    0.00242   -0.00597    0.02706
  1 Cu    0.00320   -0.00062    0.04290
  2 Cu    0.00413    0.00165    0.04388
  3 Cu   -0.00189    0.00077    0.04309
  4 Cu    0.00790   -0.01417   -0.03447
  5 Cu   -0.00123   -0.00079   -0.01123
  6 Cu   -0.01420   -0.02124   -0.03366
  7 Cu   -0.00007   -0.01483   -0.02117
  8 Cu    0.00055   -0.00000    0.00000
  9 Cu   -0.00372    0.00172    0.00874
 10 Cu    0.00185    0.00791    0.00532
 11 Cu    0.00335    0.00104    0.01018
 12 Cu    0.00411   -0.00435    0.00933
 13 Cu    0.00214   -0.00049    0.01090
 14 Cu    0.00298    0.00315   -0.00525
 15 Cu    0.00191    0.00183   -0.00417
 16 Cu   -0.00366    0.00097    0.04831
 17 Cu    0.00132    0.00032    0.03264
 18 Cu    0.00164    0.00847    0.02780
 19 Cu   -0.00945    0.00058    0.04404
 20 Cu   -0.01108   -0.02859   -0.01707
 21 Cu   -0.00229   -0.01301   -0.01244
 22 Cu   -0.01257   -0.00167   -0.04699
 23 Cu    0.00247   -0.00149   -0.00609
 24 Cu   -0.00076   -0.00143    0.00137
 25 Cu    0.00164   -0.00436    0.00463
 26 Cu   -0.00266    0.00190    0.00625
 27 Cu   -0.00214   -0.00626   -0.00370
 28 Cu   -0.00017   -0.00147   -0.00009
 29 Cu    0.00478   -0.00729   -0.00742
 30 Cu   -0.00459    0.00136    0.04835
 31 Cu    0.00003   -0.00146    0.03551
 32 Cu   -0.00387   -0.00387   -0.04713
 33 Cu   -0.00217   -0.01571   -0.06365
 34 Cu   -0.00182    0.00136   -0.00237
 35 Cu    0.00065   -0.00058   -0.00825
 36 Cu    0.00216    0.00104   -0.00401
 37 Cu   -0.00040    0.00496    0.00386
 38 Cu    0.00393    0.00238    0.04248
 39 Cu    0.00947    0.00013    0.04770
 40 Cu   -0.00579   -0.00989   -0.04784
 41 Cu    0.00882   -0.01086   -0.03444
 42 Cu    0.00862   -0.00793   -0.03099
 43 Cu   -0.00014    0.00001    0.00084
 44 Cu    0.00118   -0.00247   -0.00345
 45 Cu    0.00012    0.00262   -0.00337
 46 Cu    0.00036   -0.00038   -0.00700
 47 Cu    0.00033    0.00142   -0.00840
 48 H     0.00220    0.00978   -0.06554
 49 H    -0.00290   -0.00914    0.08843
 50 H    -0.02388    0.00172   -0.01487
 51 H     0.01250   -0.02261    0.00040
 52 H    -0.00470   -0.00119   -0.01932
 53 H    -0.00400    0.00837   -0.01425
 54 H     0.00558   -0.00269   -0.01388
 55 H     0.01059    0.01776    0.04264
 56 H    -0.04403    0.00921    0.03435
 57 H     0.00158    0.00334    0.00212
 58 H     0.00281    0.00072   -0.00029
 59 H     0.00195    0.00354    0.00045
 60 H     0.00708    0.01446    0.00135
 61 H    -0.00960   -0.00382   -0.00714
 62 H     0.00098    0.00030   -0.00161
 63 H    -0.01081    0.01084   -0.00939
 64 H     0.00159   -0.00018    0.00127
 65 H     0.00227   -0.00527   -0.00552
 66 O     0.06785   -0.03109   -0.01523
 67 O     0.00169   -0.01761   -0.00800
 68 O    -0.01390   -0.00072    0.01701
 69 O     0.03845   -0.02935   -0.06251
 70 O     0.00017    0.00108    0.00774
 71 O     0.01792    0.01246   -0.02048
 72 O    -0.00455   -0.00385   -0.00136
 73 O     0.00011    0.00110    0.00189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153144    1.469927   14.199222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443795    3.683546   14.187109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735047    1.466214   14.198893    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020214    3.684796   14.199378    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298061    4.404770   16.332037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014307    2.186681   16.322050    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723634    4.417477   16.278746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444202    2.184423   16.300382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731622    5.920572   14.197065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019136    8.139145   14.197477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298914    5.904995   14.203860    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582303    8.145156   14.187717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585134    6.642336   16.281847    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295315    8.857440   16.313106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014934    6.639034   16.315928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303457    1.460763   14.203139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582401    3.687049   14.191001    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157977    4.414891   16.275419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571761    2.200292   16.350983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161144    5.914358   14.189316    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444357    8.139130   14.187542    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723875    8.864204   16.281316    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439065    6.638314   16.306149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154142    8.864939   16.274161    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310900    1.759058   19.561870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292066    2.589885   18.003924    ( 0.0000,  0.0000,  0.0000)
  50 H      6.533393    2.454065   19.883332    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028602    4.626799   19.661031    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193316    4.517891   18.581232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761630    4.004865   19.636288    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380105    4.918091   18.524241    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753831    1.508103   20.249352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696842    3.096812   20.275380    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353501    6.186547   19.668707    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355015    7.077478   18.555460    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100329    6.831561   20.106993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027289    9.004835   19.665753    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191999    8.942798   18.577917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793166    8.469199   19.695498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392561    9.324588   18.525043    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663981    5.901500   20.070800    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603083    7.623416   20.085822    ( 0.0000,  0.0000,  0.0000)
  66 O      7.465680    2.594391   19.381967    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041761    4.572023   19.579969    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342016    0.401414   19.539107    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217772    2.313125   20.628009    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487810    7.027932   19.561797    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039241    8.912852   19.578353    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324479    4.844100   19.535832    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106822    6.770479   20.462521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:52  -5.09   +inf  -269.539228    3             
iter:   2  09:16:56  -4.81  -3.42  -269.537655    2             
iter:   3  09:18:01  -5.65  -3.50  -269.534873    2             
iter:   4  09:19:06  -6.25  -4.49  -269.534829    2             
iter:   5  09:20:10  -7.04  -4.83  -269.534823    2             
iter:   6  09:21:15  -7.21  -4.66  -269.534811    2             
iter:   7  09:22:20  -8.46  -5.25  -269.534814    2             

Converged after 7 iterations.

Dipole moment: (46.323750, -6.233037, 0.455365) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.255247
Potential:     +463.197223
External:        +0.000000
XC:            -125.179108
Entropy (-ST):   -0.523063
Local:          +10.963849
--------------------------
Free energy:   -269.796346
Extrapolated:  -269.534814

Fermi level: -1.94784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23142    0.23614
  0   296     -2.19439    0.23042
  0   297     -2.04282    0.18027
  0   298     -1.67607    0.01548

  1   295     -2.27185    0.24058
  1   296     -2.24792    0.23815
  1   297     -2.14829    0.22032
  1   298     -2.04216    0.17993



Forces in eV/Ang:
  0 Cu    0.00260   -0.00626    0.02950
  1 Cu    0.00356   -0.00042    0.04541
  2 Cu    0.00376    0.00143    0.04629
  3 Cu   -0.00215    0.00107    0.04566
  4 Cu    0.00785   -0.01415   -0.03351
  5 Cu   -0.00142   -0.00059   -0.01014
  6 Cu   -0.01408   -0.02125   -0.03325
  7 Cu    0.00007   -0.01469   -0.02028
  8 Cu    0.00074   -0.00013   -0.00021
  9 Cu   -0.00340    0.00157    0.00822
 10 Cu    0.00202    0.00743    0.00544
 11 Cu    0.00330    0.00045    0.01018
 12 Cu    0.00377   -0.00432    0.01149
 13 Cu    0.00193   -0.00046    0.01231
 14 Cu    0.00325    0.00321   -0.00261
 15 Cu    0.00272    0.00144   -0.00266
 16 Cu   -0.00344    0.00125    0.05049
 17 Cu    0.00119    0.00007    0.03486
 18 Cu    0.00176    0.00883    0.03000
 19 Cu   -0.00913    0.00036    0.04595
 20 Cu   -0.01073   -0.02862   -0.01672
 21 Cu   -0.00196   -0.01324   -0.01226
 22 Cu   -0.01247   -0.00167   -0.04686
 23 Cu    0.00199   -0.00144   -0.00544
 24 Cu   -0.00121   -0.00077    0.00180
 25 Cu    0.00191   -0.00446    0.00448
 26 Cu   -0.00228    0.00178    0.00585
 27 Cu   -0.00148   -0.00629   -0.00090
 28 Cu   -0.00056   -0.00139    0.00120
 29 Cu    0.00408   -0.00703   -0.00506
 30 Cu   -0.00439    0.00107    0.05069
 31 Cu   -0.00007   -0.00124    0.03810
 32 Cu   -0.00382   -0.00383   -0.04656
 33 Cu   -0.00223   -0.01573   -0.06311
 34 Cu   -0.00216    0.00151   -0.00195
 35 Cu    0.00052   -0.00074   -0.00780
 36 Cu    0.00235    0.00161   -0.00189
 37 Cu   -0.00133    0.00504    0.00642
 38 Cu    0.00359    0.00267    0.04486
 39 Cu    0.00928   -0.00012    0.04983
 40 Cu   -0.00609   -0.00994   -0.04730
 41 Cu    0.00877   -0.01077   -0.03394
 42 Cu    0.00822   -0.00812   -0.03055
 43 Cu   -0.00000    0.00019    0.00088
 44 Cu    0.00133   -0.00210   -0.00292
 45 Cu   -0.00027    0.00228   -0.00240
 46 Cu    0.00047    0.00000   -0.00458
 47 Cu    0.00122    0.00098   -0.00558
 48 H     0.01660   -0.01335   -0.05884
 49 H    -0.00218   -0.00877    0.08490
 50 H    -0.01424    0.00160   -0.01913
 51 H     0.00812   -0.02183    0.00029
 52 H    -0.00464   -0.00148   -0.01760
 53 H    -0.00518    0.00543   -0.01400
 54 H     0.00529   -0.00264   -0.00953
 55 H    -0.00224   -0.00627    0.02895
 56 H    -0.03354   -0.00291    0.03819
 57 H     0.00172    0.00298    0.00202
 58 H     0.00313    0.00057    0.00233
 59 H     0.00274    0.00331    0.00001
 60 H     0.01171    0.01337    0.00036
 61 H    -0.00844   -0.00351   -0.01353
 62 H    -0.00085   -0.00315   -0.00108
 63 H    -0.01070    0.00995    0.00047
 64 H     0.00231    0.00104    0.00162
 65 H     0.00173   -0.00415   -0.00627
 66 O     0.02500    0.00173   -0.02485
 67 O     0.00891   -0.01874   -0.01057
 68 O    -0.00630    0.00207    0.00099
 69 O     0.04856    0.02640   -0.05634
 70 O    -0.00116    0.00055    0.00280
 71 O     0.00730    0.01109   -0.01036
 72 O    -0.00107    0.00094   -0.00837
 73 O    -0.00126   -0.00196    0.00137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153131    1.469936   14.199241    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443747    3.683559   14.187193    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735084    1.466300   14.198946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020266    3.684800   14.199499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298144    4.404657   16.332221    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014328    2.186651   16.322171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723671    4.417511   16.278647    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444273    2.184430   16.300296    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731650    5.920556   14.196985    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019126    8.139127   14.197477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298938    5.904916   14.203929    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582274    8.145179   14.187769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585115    6.642255   16.281774    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295307    8.857383   16.313053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014992    6.638925   16.315829    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303446    1.460780   14.203107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582411    3.687034   14.190888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158027    4.414899   16.275338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571763    2.200335   16.351111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161141    5.914351   14.189322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444376    8.139098   14.187481    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723879    8.864211   16.281232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439078    6.638306   16.306047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154162    8.864920   16.274012    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310933    1.759338   19.561510    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291752    2.590175   18.003277    ( 0.0000,  0.0000,  0.0000)
  50 H      6.533767    2.454281   19.883407    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028682    4.626653   19.661037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193238    4.517958   18.581054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761491    4.004876   19.636211    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380121    4.918017   18.524141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753729    1.508347   20.250014    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696185    3.096857   20.275952    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353541    6.186527   19.668736    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355053    7.077459   18.555495    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100316    6.831596   20.107071    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027315    9.004923   19.665749    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191884    8.942726   18.577859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793224    8.469151   19.695498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392374    9.324750   18.524996    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663973    5.901497   20.070836    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603098    7.623383   20.085781    ( 0.0000,  0.0000,  0.0000)
  66 O      7.466576    2.594378   19.382383    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041743    4.572018   19.579851    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341954    0.401334   19.539276    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217827    2.312877   20.627764    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487845    7.027917   19.561873    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039388    8.912896   19.578125    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324400    4.844046   19.535810    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106808    6.770500   20.462565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:21  -5.93   +inf  -269.535237    3             
iter:   2  09:26:26  -5.92  -3.93  -269.535038    2             
iter:   3  09:27:30  -6.84  -4.04  -269.534872    2             
iter:   4  09:28:35  -6.80  -4.64  -269.534870    2             
iter:   5  09:29:40  -7.85  -4.84  -269.534852    2             

Converged after 5 iterations.

Dipole moment: (46.332422, -6.234744, 0.454967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.188638
Potential:     +463.142959
External:        +0.000000
XC:            -125.192547
Entropy (-ST):   -0.523079
Local:          +10.964914
--------------------------
Free energy:   -269.796392
Extrapolated:  -269.534852

Fermi level: -1.94845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23201    0.23614
  0   296     -2.19492    0.23041
  0   297     -2.04337    0.18024
  0   298     -1.67669    0.01549

  1   295     -2.27247    0.24058
  1   296     -2.24848    0.23815
  1   297     -2.14874    0.22027
  1   298     -2.04276    0.17993



Forces in eV/Ang:
  0 Cu    0.00255   -0.00619    0.02925
  1 Cu    0.00354   -0.00029    0.04533
  2 Cu    0.00368    0.00133    0.04615
  3 Cu   -0.00214    0.00111    0.04552
  4 Cu    0.00801   -0.01419   -0.03382
  5 Cu   -0.00130   -0.00041   -0.01061
  6 Cu   -0.01447   -0.02133   -0.03394
  7 Cu   -0.00002   -0.01455   -0.02083
  8 Cu    0.00078   -0.00045   -0.00087
  9 Cu   -0.00281    0.00113    0.00627
 10 Cu    0.00184    0.00671    0.00405
 11 Cu    0.00293    0.00019    0.00803
 12 Cu    0.00410   -0.00459    0.01087
 13 Cu    0.00304   -0.00063    0.01142
 14 Cu    0.00296    0.00335   -0.00363
 15 Cu    0.00155    0.00077   -0.00326
 16 Cu   -0.00343    0.00130    0.05019
 17 Cu    0.00123    0.00003    0.03463
 18 Cu    0.00177    0.00875    0.02976
 19 Cu   -0.00901    0.00026    0.04572
 20 Cu   -0.01061   -0.02861   -0.01726
 21 Cu   -0.00174   -0.01348   -0.01297
 22 Cu   -0.01264   -0.00155   -0.04803
 23 Cu    0.00195   -0.00108   -0.00601
 24 Cu   -0.00100   -0.00054    0.00087
 25 Cu    0.00165   -0.00383    0.00302
 26 Cu   -0.00211    0.00184    0.00480
 27 Cu   -0.00101   -0.00501   -0.00137
 28 Cu    0.00031   -0.00116    0.00060
 29 Cu    0.00369   -0.00618   -0.00585
 30 Cu   -0.00427    0.00100    0.05051
 31 Cu   -0.00006   -0.00124    0.03774
 32 Cu   -0.00383   -0.00391   -0.04721
 33 Cu   -0.00201   -0.01591   -0.06409
 34 Cu   -0.00199    0.00104   -0.00253
 35 Cu    0.00043   -0.00101   -0.00799
 36 Cu    0.00174    0.00143   -0.00185
 37 Cu   -0.00119    0.00427    0.00667
 38 Cu    0.00358    0.00271    0.04441
 39 Cu    0.00913   -0.00017    0.04950
 40 Cu   -0.00635   -0.00976   -0.04811
 41 Cu    0.00886   -0.01061   -0.03488
 42 Cu    0.00821   -0.00825   -0.03148
 43 Cu    0.00004    0.00072   -0.00011
 44 Cu    0.00112   -0.00150   -0.00321
 45 Cu   -0.00075    0.00160   -0.00363
 46 Cu    0.00038    0.00064   -0.00527
 47 Cu    0.00091    0.00087   -0.00574
 48 H     0.02990   -0.03251   -0.05258
 49 H    -0.00099   -0.00873    0.07798
 50 H    -0.00402    0.00072   -0.02153
 51 H     0.00490   -0.02167    0.00033
 52 H    -0.00500   -0.00159   -0.01612
 53 H    -0.00661    0.00198   -0.01350
 54 H     0.00497   -0.00314   -0.00588
 55 H    -0.01225   -0.02540    0.02024
 56 H    -0.02767   -0.01283    0.04221
 57 H     0.00203    0.00244    0.00237
 58 H     0.00339    0.00058    0.00435
 59 H     0.00322    0.00334    0.00018
 60 H     0.01599    0.01301   -0.00041
 61 H    -0.00706   -0.00311   -0.01951
 62 H    -0.00267   -0.00599    0.00013
 63 H    -0.01163    0.00988    0.00872
 64 H     0.00270    0.00185    0.00199
 65 H     0.00158   -0.00308   -0.00676
 66 O     0.00719    0.01734   -0.01080
 67 O     0.00926   -0.01981   -0.00849
 68 O    -0.00227    0.00250   -0.00598
 69 O     0.04434    0.04452   -0.04378
 70 O    -0.00187    0.00087    0.00101
 71 O     0.00082    0.00990   -0.00486
 72 O     0.00074    0.00543   -0.01083
 73 O    -0.00150   -0.00287    0.00126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153116    1.469945   14.199261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443691    3.683573   14.187288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735129    1.466403   14.199005    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020329    3.684802   14.199638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298245    4.404519   16.332446    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014359    2.186616   16.322319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723716    4.417553   16.278529    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444355    2.184436   16.300193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731683    5.920538   14.196885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019115    8.139107   14.197474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298967    5.904822   14.204007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582240    8.145208   14.187828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585094    6.642160   16.281691    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295301    8.857316   16.312991    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015061    6.638795   16.315710    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303432    1.460799   14.203066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582422    3.687015   14.190750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158085    4.414909   16.275246    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571763    2.200386   16.351271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161137    5.914345   14.189327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444398    8.139063   14.187406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723881    8.864218   16.281127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439093    6.638299   16.305926    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154187    8.864897   16.273839    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311070    1.759526   19.561094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291387    2.590515   18.002528    ( 0.0000,  0.0000,  0.0000)
  50 H      6.534265    2.454533   19.883463    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028757    4.626470   19.661044    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193143    4.518036   18.580844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761314    4.004870   19.636114    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380142    4.917926   18.524043    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753534    1.508489   20.250741    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695442    3.096834   20.276674    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353590    6.186502   19.668772    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355102    7.077437   18.555554    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100306    6.831638   20.107164    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027382    9.005031   19.665740    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191752    8.942642   18.577743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793280    8.469072   19.695503    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392145    9.324944   18.524999    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663968    5.901501   20.070883    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603114    7.623350   20.085727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.467476    2.594504   19.382895    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041748    4.571994   19.579709    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341914    0.401247   19.539408    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217927    2.312809   20.627508    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487880    7.027899   19.561944    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039512    8.912946   19.577895    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324320    4.844011   19.535753    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106786    6.770513   20.462616    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:50  -5.37   +inf  -269.537158    3             
iter:   2  09:35:55  -5.10  -3.56  -269.536289    2             
iter:   3  09:37:00  -6.01  -3.66  -269.534929    2             
iter:   4  09:38:04  -6.44  -4.54  -269.534906    2             
iter:   5  09:39:09  -7.41  -4.79  -269.534890    2             

Converged after 5 iterations.

Dipole moment: (46.340899, -6.236430, 0.454450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.131259
Potential:     +463.097428
External:        +0.000000
XC:            -125.203917
Entropy (-ST):   -0.523093
Local:          +10.964404
--------------------------
Free energy:   -269.796436
Extrapolated:  -269.534890

Fermi level: -1.94926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23283    0.23614
  0   296     -2.19562    0.23039
  0   297     -2.04410    0.18020
  0   298     -1.67753    0.01549

  1   295     -2.27332    0.24058
  1   296     -2.24925    0.23814
  1   297     -2.14935    0.22022
  1   298     -2.04357    0.17993



Forces in eV/Ang:
  0 Cu    0.00241   -0.00607    0.02844
  1 Cu    0.00364   -0.00008    0.04458
  2 Cu    0.00354    0.00124    0.04539
  3 Cu   -0.00231    0.00125    0.04468
  4 Cu    0.00815   -0.01404   -0.03387
  5 Cu   -0.00125   -0.00030   -0.01099
  6 Cu   -0.01476   -0.02120   -0.03460
  7 Cu   -0.00009   -0.01442   -0.02126
  8 Cu    0.00090   -0.00054   -0.00102
  9 Cu   -0.00207    0.00089    0.00505
 10 Cu    0.00170    0.00613    0.00355
 11 Cu    0.00235    0.00013    0.00669
 12 Cu    0.00359   -0.00449    0.00980
 13 Cu    0.00268   -0.00145    0.01146
 14 Cu    0.00252    0.00265   -0.00355
 15 Cu    0.00151    0.00052   -0.00252
 16 Cu   -0.00318    0.00127    0.04925
 17 Cu    0.00137   -0.00015    0.03364
 18 Cu    0.00170    0.00867    0.02897
 19 Cu   -0.00881    0.00011    0.04497
 20 Cu   -0.01043   -0.02875   -0.01744
 21 Cu   -0.00147   -0.01374   -0.01333
 22 Cu   -0.01271   -0.00144   -0.04895
 23 Cu    0.00190   -0.00097   -0.00621
 24 Cu   -0.00078   -0.00054    0.00054
 25 Cu    0.00132   -0.00322    0.00198
 26 Cu   -0.00207    0.00164    0.00396
 27 Cu   -0.00120   -0.00373   -0.00201
 28 Cu   -0.00007   -0.00099    0.00099
 29 Cu    0.00316   -0.00490   -0.00585
 30 Cu   -0.00401    0.00098    0.04974
 31 Cu    0.00000   -0.00108    0.03672
 32 Cu   -0.00381   -0.00398   -0.04783
 33 Cu   -0.00185   -0.01584   -0.06506
 34 Cu   -0.00195    0.00061   -0.00255
 35 Cu    0.00045   -0.00105   -0.00781
 36 Cu    0.00219    0.00085   -0.00200
 37 Cu   -0.00077    0.00306    0.00556
 38 Cu    0.00340    0.00270    0.04340
 39 Cu    0.00879   -0.00030    0.04883
 40 Cu   -0.00658   -0.00975   -0.04869
 41 Cu    0.00886   -0.01062   -0.03565
 42 Cu    0.00806   -0.00833   -0.03206
 43 Cu    0.00016    0.00107   -0.00104
 44 Cu    0.00105   -0.00110   -0.00336
 45 Cu   -0.00015    0.00168   -0.00323
 46 Cu    0.00116    0.00098   -0.00583
 47 Cu    0.00077    0.00131   -0.00560
 48 H     0.03976   -0.04704   -0.04653
 49 H    -0.00023   -0.00826    0.07019
 50 H     0.00367    0.00082   -0.02280
 51 H     0.00264   -0.02135    0.00020
 52 H    -0.00523   -0.00194   -0.01428
 53 H    -0.00746   -0.00049   -0.01296
 54 H     0.00496   -0.00332   -0.00346
 55 H    -0.01769   -0.03635    0.01446
 56 H    -0.02298   -0.01801    0.04411
 57 H     0.00230    0.00189    0.00271
 58 H     0.00335    0.00070    0.00562
 59 H     0.00345    0.00316    0.00038
 60 H     0.01855    0.01264   -0.00094
 61 H    -0.00604   -0.00258   -0.02391
 62 H    -0.00405   -0.00814    0.00092
 63 H    -0.01185    0.00961    0.01407
 64 H     0.00301    0.00221    0.00221
 65 H     0.00141   -0.00236   -0.00696
 66 O    -0.01462    0.03598    0.00170
 67 O     0.00905   -0.02003   -0.00770
 68 O     0.00046    0.00532   -0.01400
 69 O     0.04220    0.06464   -0.02966
 70 O    -0.00262    0.00168   -0.00035
 71 O    -0.00568    0.00968    0.00270
 72 O     0.00312    0.00912   -0.01339
 73 O    -0.00150   -0.00345    0.00142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153101    1.469953   14.199280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443633    3.683587   14.187388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735179    1.466516   14.199069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020396    3.684803   14.199787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298357    4.404365   16.332697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014396    2.186574   16.322490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723766    4.417600   16.278400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444444    2.184441   16.300081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731720    5.920518   14.196771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019102    8.139087   14.197470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298998    5.904720   14.204088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582202    8.145240   14.187892    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585073    6.642060   16.281599    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295296    8.857243   16.312924    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015135    6.638655   16.315576    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303416    1.460817   14.203019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582435    3.686992   14.190595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158150    4.414920   16.275146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571763    2.200439   16.351451    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161134    5.914342   14.189327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444422    8.139026   14.187322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723883    8.864225   16.281009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439111    6.638295   16.305790    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154214    8.864873   16.273650    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311326    1.759582   19.560639    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290996    2.590877   18.001741    ( 0.0000,  0.0000,  0.0000)
  50 H      6.534859    2.454804   19.883489    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028822    4.626256   19.661052    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193033    4.518116   18.580615    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761110    4.004846   19.636001    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380167    4.917823   18.523954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753254    1.508508   20.251487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694658    3.096741   20.277515    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353647    6.186474   19.668814    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355159    7.077414   18.555634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100300    6.831686   20.107264    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027495    9.005156   19.665724    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191611    8.942552   18.577564    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793327    8.468964   19.695514    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391883    9.325159   18.525059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663968    5.901512   20.070937    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603132    7.623317   20.085659    ( 0.0000,  0.0000,  0.0000)
  66 O      7.468291    2.594793   19.383498    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041773    4.571944   19.579552    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341897    0.401169   19.539483    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218074    2.312960   20.627273    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487910    7.027882   19.562007    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039596    8.913002   19.577693    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324250    4.844007   19.535658    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106758    6.770515   20.462672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:18  -4.95   +inf  -269.540865    2             
iter:   2  09:45:23  -4.68  -3.36  -269.538814    2             
iter:   3  09:46:27  -5.59  -3.44  -269.535056    2             
iter:   4  09:47:32  -6.16  -4.53  -269.534977    2             
iter:   5  09:48:37  -6.94  -4.68  -269.534966    2             
iter:   6  09:49:42  -7.59  -4.80  -269.534967    2             

Converged after 6 iterations.

Dipole moment: (46.348248, -6.238524, 0.452814) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.089490
Potential:     +463.066048
External:        +0.000000
XC:            -125.212342
Entropy (-ST):   -0.523075
Local:          +10.962356
--------------------------
Free energy:   -269.796504
Extrapolated:  -269.534967

Fermi level: -1.94995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23351    0.23614
  0   296     -2.19623    0.23037
  0   297     -2.04473    0.18017
  0   298     -1.67834    0.01551

  1   295     -2.27406    0.24059
  1   296     -2.24994    0.23814
  1   297     -2.15020    0.22027
  1   298     -2.04432    0.17996



Forces in eV/Ang:
  0 Cu    0.00247   -0.00641    0.02970
  1 Cu    0.00348   -0.00008    0.04599
  2 Cu    0.00376    0.00114    0.04667
  3 Cu   -0.00222    0.00136    0.04621
  4 Cu    0.00802   -0.01322   -0.03202
  5 Cu   -0.00123   -0.00003   -0.00989
  6 Cu   -0.01502   -0.02052   -0.03297
  7 Cu   -0.00025   -0.01437   -0.02024
  8 Cu    0.00038    0.00085    0.00008
  9 Cu   -0.00187    0.00172    0.00532
 10 Cu    0.00186    0.00682    0.00377
 11 Cu    0.00267    0.00072    0.00779
 12 Cu    0.00362   -0.00402    0.00987
 13 Cu    0.00281   -0.00018    0.01221
 14 Cu    0.00276    0.00250   -0.00196
 15 Cu    0.00118    0.00201   -0.00130
 16 Cu   -0.00340    0.00147    0.05107
 17 Cu    0.00139   -0.00020    0.03548
 18 Cu    0.00166    0.00896    0.03065
 19 Cu   -0.00913    0.00009    0.04637
 20 Cu   -0.01038   -0.02951   -0.01614
 21 Cu   -0.00144   -0.01398   -0.01162
 22 Cu   -0.01263   -0.00138   -0.04703
 23 Cu    0.00181   -0.00236   -0.00483
 24 Cu   -0.00059   -0.00111    0.00101
 25 Cu    0.00162   -0.00445    0.00266
 26 Cu   -0.00204    0.00043    0.00388
 27 Cu   -0.00095   -0.00527   -0.00062
 28 Cu    0.00001   -0.00064    0.00211
 29 Cu    0.00296   -0.00599   -0.00436
 30 Cu   -0.00427    0.00085    0.05096
 31 Cu    0.00007   -0.00099    0.03830
 32 Cu   -0.00366   -0.00401   -0.04667
 33 Cu   -0.00147   -0.01528   -0.06340
 34 Cu   -0.00157    0.00211   -0.00045
 35 Cu    0.00021   -0.00050   -0.00479
 36 Cu    0.00191    0.00075   -0.00163
 37 Cu   -0.00113    0.00419    0.00826
 38 Cu    0.00366    0.00288    0.04527
 39 Cu    0.00910   -0.00036    0.05019
 40 Cu   -0.00665   -0.01044   -0.04751
 41 Cu    0.00887   -0.01129   -0.03489
 42 Cu    0.00799   -0.00860   -0.03049
 43 Cu   -0.00018   -0.00013   -0.00030
 44 Cu    0.00095   -0.00159   -0.00288
 45 Cu    0.00014    0.00130   -0.00194
 46 Cu    0.00123   -0.00041   -0.00456
 47 Cu    0.00056    0.00152   -0.00376
 48 H     0.04292   -0.05317   -0.04179
 49 H     0.00020   -0.00717    0.06446
 50 H     0.00741    0.00123   -0.02403
 51 H     0.00117   -0.02020   -0.00037
 52 H    -0.00499   -0.00255   -0.01172
 53 H    -0.00687   -0.00086   -0.01277
 54 H     0.00496   -0.00293   -0.00216
 55 H    -0.01655   -0.03764    0.01077
 56 H    -0.01948   -0.01619    0.04044
 57 H     0.00241    0.00138    0.00255
 58 H     0.00312    0.00065    0.00594
 59 H     0.00357    0.00257    0.00021
 60 H     0.01791    0.01200   -0.00115
 61 H    -0.00519   -0.00185   -0.02510
 62 H    -0.00446   -0.00847    0.00082
 63 H    -0.01106    0.00861    0.01577
 64 H     0.00309    0.00176    0.00179
 65 H     0.00126   -0.00223   -0.00679
 66 O    -0.03783    0.04900   -0.01576
 67 O     0.01120   -0.01912   -0.01086
 68 O     0.00272    0.00697   -0.01990
 69 O     0.04707    0.07490   -0.02706
 70 O    -0.00335    0.00161   -0.00172
 71 O    -0.00773    0.00935    0.00848
 72 O     0.00478    0.00986   -0.01602
 73 O    -0.00164   -0.00302    0.00075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153085    1.469966   14.199301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443572    3.683605   14.187493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735234    1.466640   14.199137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020470    3.684805   14.199949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298479    4.404198   16.332972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014440    2.186530   16.322682    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723821    4.417650   16.278264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444537    2.184448   16.299964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731760    5.920493   14.196649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019089    8.139063   14.197465    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299033    5.904607   14.204173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582161    8.145271   14.187959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585050    6.641950   16.281505    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295290    8.857167   16.312858    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015213    6.638502   16.315435    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303399    1.460842   14.202974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582447    3.686967   14.190435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158220    4.414931   16.275040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571762    2.200498   16.351658    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161130    5.914337   14.189325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444448    8.138987   14.187231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723886    8.864231   16.280885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439134    6.638288   16.305644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154243    8.864850   16.273453    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311697    1.759501   19.560168    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290580    2.591266   18.000891    ( 0.0000,  0.0000,  0.0000)
  50 H      6.535556    2.455096   19.883486    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028872    4.626019   19.661058    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192912    4.518198   18.580377    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760882    4.004803   19.635875    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380196    4.917710   18.523877    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752901    1.508414   20.252240    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693848    3.096591   20.278448    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353712    6.186442   19.668863    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355222    7.077389   18.555734    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100300    6.831737   20.107371    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027644    9.005293   19.665703    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191465    8.942458   18.577326    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793365    8.468827   19.695532    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391596    9.325390   18.525177    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663972    5.901527   20.070997    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603150    7.623285   20.085579    ( 0.0000,  0.0000,  0.0000)
  66 O      7.468955    2.595273   19.384127    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041822    4.571877   19.579371    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341910    0.401104   19.539487    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218276    2.313338   20.627068    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487935    7.027866   19.562059    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039637    8.913062   19.577533    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324194    4.844031   19.535521    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106724    6.770510   20.462730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:35  -5.59   +inf  -269.535287    2             
iter:   2  09:52:40  -6.94  -4.35  -269.535163    2             
iter:   3  09:53:45  -6.26  -4.50  -269.535124    2             
iter:   4  09:54:49  -6.52  -4.41  -269.535112    2             
iter:   5  09:55:54  -7.12  -4.71  -269.535091    2             
iter:   6  09:56:59  -7.59  -4.96  -269.535088    2             

Converged after 6 iterations.

Dipole moment: (46.354834, -6.240140, 0.451633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.095531
Potential:     +463.075011
External:        +0.000000
XC:            -125.213926
Entropy (-ST):   -0.523071
Local:          +10.960893
--------------------------
Free energy:   -269.796624
Extrapolated:  -269.535088

Fermi level: -1.95095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23454    0.23615
  0   296     -2.19713    0.23036
  0   297     -2.04565    0.18013
  0   298     -1.67942    0.01552

  1   295     -2.27512    0.24059
  1   296     -2.25092    0.23814
  1   297     -2.15111    0.22024
  1   298     -2.04536    0.17998



Forces in eV/Ang:
  0 Cu    0.00266   -0.00632    0.02963
  1 Cu    0.00345   -0.00073    0.04570
  2 Cu    0.00390    0.00152    0.04662
  3 Cu   -0.00211    0.00082    0.04590
  4 Cu    0.00790   -0.01394   -0.03190
  5 Cu   -0.00121   -0.00028   -0.00937
  6 Cu   -0.01497   -0.02152   -0.03338
  7 Cu   -0.00026   -0.01489   -0.02006
  8 Cu    0.00029   -0.00015   -0.00013
  9 Cu   -0.00175    0.00116    0.00418
 10 Cu    0.00179    0.00475    0.00349
 11 Cu    0.00257   -0.00014    0.00709
 12 Cu    0.00360   -0.00416    0.01042
 13 Cu    0.00302   -0.00145    0.01332
 14 Cu    0.00295    0.00198   -0.00076
 15 Cu    0.00149    0.00084   -0.00036
 16 Cu   -0.00362    0.00121    0.05066
 17 Cu    0.00124    0.00036    0.03529
 18 Cu    0.00175    0.00886    0.03010
 19 Cu   -0.00943    0.00067    0.04603
 20 Cu   -0.01064   -0.02859   -0.01570
 21 Cu   -0.00144   -0.01358   -0.01189
 22 Cu   -0.01250   -0.00113   -0.04721
 23 Cu    0.00132   -0.00099   -0.00463
 24 Cu   -0.00074   -0.00019    0.00097
 25 Cu    0.00170   -0.00316    0.00222
 26 Cu   -0.00182    0.00080    0.00318
 27 Cu   -0.00054   -0.00401   -0.00010
 28 Cu   -0.00038   -0.00001    0.00283
 29 Cu    0.00264   -0.00420   -0.00362
 30 Cu   -0.00460    0.00114    0.05093
 31 Cu    0.00000   -0.00157    0.03830
 32 Cu   -0.00364   -0.00420   -0.04633
 33 Cu   -0.00139   -0.01627   -0.06351
 34 Cu   -0.00137    0.00088    0.00022
 35 Cu    0.00042   -0.00116   -0.00382
 36 Cu    0.00145    0.00053   -0.00099
 37 Cu   -0.00175    0.00291    0.00973
 38 Cu    0.00379    0.00259    0.04497
 39 Cu    0.00953    0.00018    0.04993
 40 Cu   -0.00648   -0.00950   -0.04702
 41 Cu    0.00894   -0.01040   -0.03486
 42 Cu    0.00793   -0.00826   -0.03053
 43 Cu    0.00006    0.00091   -0.00059
 44 Cu    0.00107   -0.00064   -0.00271
 45 Cu    0.00063    0.00124   -0.00139
 46 Cu    0.00125    0.00079   -0.00451
 47 Cu    0.00058    0.00152   -0.00336
 48 H     0.03933   -0.04786   -0.03904
 49 H     0.00012   -0.00592    0.05757
 50 H     0.00748    0.00204   -0.02253
 51 H     0.00141   -0.01935   -0.00091
 52 H    -0.00478   -0.00317   -0.00965
 53 H    -0.00578    0.00010   -0.01247
 54 H     0.00510   -0.00247   -0.00264
 55 H    -0.00962   -0.02799    0.01354
 56 H    -0.02057   -0.00898    0.03551
 57 H     0.00243    0.00109    0.00252
 58 H     0.00273    0.00081    0.00512
 59 H     0.00331    0.00203    0.00037
 60 H     0.01516    0.01188   -0.00102
 61 H    -0.00492   -0.00114   -0.02326
 62 H    -0.00390   -0.00700    0.00044
 63 H    -0.01030    0.00791    0.01279
 64 H     0.00292    0.00080    0.00131
 65 H     0.00124   -0.00243   -0.00627
 66 O    -0.04056    0.04723   -0.01733
 67 O     0.00904   -0.01798   -0.01108
 68 O     0.00130    0.00782   -0.01927
 69 O     0.04104    0.05949   -0.02046
 70 O    -0.00328    0.00205   -0.00109
 71 O    -0.00622    0.00961    0.00943
 72 O     0.00486    0.00946   -0.01517
 73 O    -0.00106   -0.00163    0.00046

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153064    1.469980   14.199327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443502    3.683625   14.187611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735300    1.466783   14.199217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020557    3.684805   14.200140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298626    4.403998   16.333306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014497    2.186475   16.322926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723889    4.417708   16.278113    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444647    2.184456   16.299835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731805    5.920464   14.196504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019074    8.139037   14.197460    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299076    5.904474   14.204272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582112    8.145305   14.188034    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585027    6.641821   16.281401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295283    8.857080   16.312789    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015304    6.638326   16.315272    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303379    1.460869   14.202928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582462    3.686936   14.190254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158302    4.414942   16.274920    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571755    2.200567   16.351922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161126    5.914333   14.189320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444479    8.138945   14.187123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723892    8.864236   16.280741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439164    6.638284   16.305471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154276    8.864825   16.273227    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312229    1.759270   19.559627    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290095    2.591727   17.999885    ( 0.0000,  0.0000,  0.0000)
  50 H      6.536436    2.455442   19.883449    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028914    4.625728   19.661061    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192766    4.518286   18.580109    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760608    4.004741   19.635718    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380236    4.917577   18.523802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752459    1.508217   20.253094    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692913    3.096389   20.279571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353792    6.186401   19.668923    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355298    7.077362   18.555864    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100304    6.831796   20.107497    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027844    9.005462   19.665673    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191297    8.942353   18.576998    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793398    8.468650   19.695555    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391251    9.325663   18.525360    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663983    5.901545   20.071068    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603170    7.623249   20.085480    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469506    2.596011   19.384838    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041897    4.571782   19.579141    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341949    0.401052   19.539412    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218548    2.313957   20.626890    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487954    7.027852   19.562106    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039642    8.913138   19.577408    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324149    4.844089   19.535324    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106683    6.770501   20.462796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:52  -5.72   +inf  -269.535338    2             
iter:   2  09:59:57  -6.63  -4.22  -269.535313    2             
iter:   3  10:01:01  -6.82  -4.23  -269.535253    2             
iter:   4  10:02:06  -6.53  -4.39  -269.535249    2             
iter:   5  10:03:10  -7.22  -4.61  -269.535247    2             
iter:   6  10:04:15  -7.58  -4.85  -269.535237    2             

Converged after 6 iterations.

Dipole moment: (46.360853, -6.242434, 0.450548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.072714
Potential:     +463.055838
External:        +0.000000
XC:            -125.216470
Entropy (-ST):   -0.523072
Local:          +10.959644
--------------------------
Free energy:   -269.796773
Extrapolated:  -269.535237

Fermi level: -1.95194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23550    0.23614
  0   296     -2.19800    0.23033
  0   297     -2.04655    0.18008
  0   298     -1.68049    0.01553

  1   295     -2.27614    0.24060
  1   296     -2.25188    0.23814
  1   297     -2.15198    0.22021
  1   298     -2.04637    0.17999



Forces in eV/Ang:
  0 Cu    0.00271   -0.00659    0.02921
  1 Cu    0.00355    0.00018    0.04563
  2 Cu    0.00380    0.00134    0.04611
  3 Cu   -0.00220    0.00176    0.04569
  4 Cu    0.00790   -0.01250   -0.03138
  5 Cu   -0.00134    0.00040   -0.00908
  6 Cu   -0.01503   -0.02027   -0.03358
  7 Cu   -0.00016   -0.01448   -0.02016
  8 Cu    0.00016    0.00114   -0.00053
  9 Cu   -0.00141    0.00212    0.00285
 10 Cu    0.00161    0.00516    0.00273
 11 Cu    0.00237    0.00073    0.00618
 12 Cu    0.00341   -0.00345    0.00895
 13 Cu    0.00274   -0.00064    0.01299
 14 Cu    0.00281    0.00189   -0.00118
 15 Cu    0.00162    0.00198   -0.00032
 16 Cu   -0.00359    0.00139    0.05083
 17 Cu    0.00121   -0.00059    0.03512
 18 Cu    0.00181    0.00912    0.03006
 19 Cu   -0.00936   -0.00027    0.04584
 20 Cu   -0.01059   -0.02990   -0.01547
 21 Cu   -0.00121   -0.01419   -0.01173
 22 Cu   -0.01255   -0.00154   -0.04724
 23 Cu    0.00101   -0.00202   -0.00439
 24 Cu   -0.00071   -0.00105    0.00050
 25 Cu    0.00163   -0.00409    0.00141
 26 Cu   -0.00164   -0.00041    0.00211
 27 Cu   -0.00014   -0.00485   -0.00042
 28 Cu   -0.00073   -0.00019    0.00311
 29 Cu    0.00216   -0.00459   -0.00351
 30 Cu   -0.00455    0.00096    0.05052
 31 Cu   -0.00002   -0.00062    0.03828
 32 Cu   -0.00359   -0.00371   -0.04649
 33 Cu   -0.00130   -0.01508   -0.06345
 34 Cu   -0.00100    0.00196    0.00057
 35 Cu    0.00057   -0.00023   -0.00291
 36 Cu    0.00141    0.00063   -0.00208
 37 Cu   -0.00167    0.00345    0.00978
 38 Cu    0.00370    0.00279    0.04500
 39 Cu    0.00949   -0.00073    0.04964
 40 Cu   -0.00674   -0.01067   -0.04690
 41 Cu    0.00910   -0.01173   -0.03512
 42 Cu    0.00780   -0.00886   -0.03026
 43 Cu    0.00019   -0.00022   -0.00108
 44 Cu    0.00108   -0.00125   -0.00285
 45 Cu    0.00101    0.00068   -0.00085
 46 Cu    0.00148   -0.00035   -0.00489
 47 Cu    0.00070    0.00112   -0.00336
 48 H     0.02760   -0.02986   -0.03841
 49 H    -0.00045   -0.00405    0.04990
 50 H     0.00237    0.00319   -0.01880
 51 H     0.00298   -0.01826   -0.00181
 52 H    -0.00436   -0.00388   -0.00835
 53 H    -0.00368    0.00298   -0.01235
 54 H     0.00545   -0.00172   -0.00529
 55 H     0.00362   -0.00809    0.02094
 56 H    -0.02405    0.00323    0.02789
 57 H     0.00233    0.00098    0.00229
 58 H     0.00213    0.00088    0.00305
 59 H     0.00272    0.00135    0.00060
 60 H     0.00992    0.01193   -0.00049
 61 H    -0.00512   -0.00041   -0.01733
 62 H    -0.00231   -0.00362   -0.00043
 63 H    -0.00916    0.00707    0.00484
 64 H     0.00254   -0.00071    0.00046
 65 H     0.00126   -0.00297   -0.00543
 66 O    -0.02682    0.03007   -0.02050
 67 O     0.00490   -0.01573   -0.01053
 68 O    -0.00308    0.00710   -0.01172
 69 O     0.03275    0.02394   -0.01798
 70 O    -0.00248    0.00221    0.00157
 71 O    -0.00015    0.00980    0.00634
 72 O     0.00366    0.00648   -0.01136
 73 O    -0.00018    0.00075   -0.00010

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153037    1.470004   14.199357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443422    3.683656   14.187741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735382    1.466958   14.199310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020664    3.684808   14.200369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298807    4.403755   16.333718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014572    2.186408   16.323247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723974    4.417776   16.277936    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444782    2.184473   16.299687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731858    5.920422   14.196327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019055    8.139004   14.197452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299130    5.904305   14.204384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582053    8.145338   14.188116    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585003    6.641660   16.281279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295272    8.856979   16.312719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015411    6.638112   16.315078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303357    1.460909   14.202884    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582482    3.686901   14.190049    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158401    4.414955   16.274771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571742    2.200652   16.352272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161122    5.914326   14.189307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444518    8.138893   14.186989    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723905    8.864239   16.280574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439206    6.638275   16.305257    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154318    8.864797   16.272959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312928    1.758921   19.558969    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289511    2.592292   17.998654    ( 0.0000,  0.0000,  0.0000)
  50 H      6.537535    2.455871   19.883376    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028957    4.625359   19.661054    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192585    4.518375   18.579803    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760282    4.004671   19.635512    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380293    4.917418   18.523712    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751973    1.507990   20.254140    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691776    3.096189   20.280926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353894    6.186348   19.668999    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355389    7.077331   18.556025    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100313    6.831861   20.107650    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028088    9.005682   19.665636    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191096    8.942236   18.576575    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793432    8.468436   19.695582    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390829    9.325992   18.525588    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664000    5.901558   20.071149    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603195    7.623204   20.085354    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469968    2.597019   19.385627    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041986    4.571651   19.578842    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341997    0.401016   19.539268    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218890    2.314714   20.626750    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487971    7.027843   19.562162    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039633    8.913241   19.577316    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324115    4.844181   19.535060    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106637    6.770500   20.462869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:22  -5.56   +inf  -269.535477    2             
iter:   2  10:09:27  -6.85  -4.22  -269.535382    2             
iter:   3  10:10:31  -6.13  -4.36  -269.535393    3             
iter:   4  10:11:36  -7.05  -4.35  -269.535349    2             
iter:   5  10:12:41  -7.00  -4.50  -269.535349    2             
iter:   6  10:13:45  -7.54  -4.71  -269.535335    2             

Converged after 6 iterations.

Dipole moment: (46.366512, -6.245258, 0.448842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.051263
Potential:     +463.035907
External:        +0.000000
XC:            -125.217326
Entropy (-ST):   -0.523075
Local:          +10.958885
--------------------------
Free energy:   -269.796873
Extrapolated:  -269.535335

Fermi level: -1.95336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23698    0.23615
  0   296     -2.19931    0.23031
  0   297     -2.04790    0.18005
  0   298     -1.68199    0.01554

  1   295     -2.27765    0.24060
  1   296     -2.25329    0.23814
  1   297     -2.15328    0.22018
  1   298     -2.04783    0.18001



Forces in eV/Ang:
  0 Cu    0.00270   -0.00632    0.02946
  1 Cu    0.00338   -0.00089    0.04575
  2 Cu    0.00393    0.00156    0.04643
  3 Cu   -0.00211    0.00069    0.04578
  4 Cu    0.00807   -0.01393   -0.03089
  5 Cu   -0.00106    0.00012   -0.00880
  6 Cu   -0.01579   -0.02181   -0.03373
  7 Cu   -0.00045   -0.01495   -0.01985
  8 Cu    0.00004   -0.00050   -0.00002
  9 Cu   -0.00047    0.00042    0.00128
 10 Cu    0.00158    0.00280    0.00199
 11 Cu    0.00201   -0.00089    0.00484
 12 Cu    0.00310   -0.00286    0.00808
 13 Cu    0.00259   -0.00320    0.01261
 14 Cu    0.00240    0.00153   -0.00049
 15 Cu    0.00081   -0.00025    0.00072
 16 Cu   -0.00369    0.00121    0.05048
 17 Cu    0.00126    0.00050    0.03523
 18 Cu    0.00178    0.00884    0.02986
 19 Cu   -0.00949    0.00084    0.04577
 20 Cu   -0.01055   -0.02850   -0.01515
 21 Cu   -0.00102   -0.01395   -0.01192
 22 Cu   -0.01272   -0.00058   -0.04789
 23 Cu    0.00110   -0.00040   -0.00411
 24 Cu   -0.00038    0.00046    0.00038
 25 Cu    0.00136   -0.00196    0.00061
 26 Cu   -0.00163    0.00060    0.00144
 27 Cu    0.00022   -0.00175    0.00041
 28 Cu   -0.00042    0.00014    0.00387
 29 Cu    0.00148   -0.00159   -0.00235
 30 Cu   -0.00468    0.00116    0.05088
 31 Cu    0.00005   -0.00174    0.03814
 32 Cu   -0.00356   -0.00457   -0.04618
 33 Cu   -0.00067   -0.01685   -0.06396
 34 Cu   -0.00081    0.00019    0.00159
 35 Cu    0.00026   -0.00185   -0.00148
 36 Cu    0.00163    0.00016   -0.00149
 37 Cu   -0.00085    0.00001    0.01084
 38 Cu    0.00383    0.00256    0.04456
 39 Cu    0.00957    0.00035    0.04944
 40 Cu   -0.00697   -0.00900   -0.04707
 41 Cu    0.00924   -0.00998   -0.03575
 42 Cu    0.00787   -0.00852   -0.03094
 43 Cu    0.00008    0.00168   -0.00159
 44 Cu    0.00099    0.00080   -0.00240
 45 Cu    0.00126    0.00021    0.00057
 46 Cu    0.00192    0.00207   -0.00389
 47 Cu    0.00033    0.00144   -0.00252
 48 H     0.00807    0.00028   -0.03966
 49 H    -0.00141   -0.00209    0.04154
 50 H    -0.00721    0.00438   -0.01289
 51 H     0.00514   -0.01700   -0.00277
 52 H    -0.00371   -0.00478   -0.00778
 53 H    -0.00101    0.00710   -0.01216
 54 H     0.00593   -0.00071   -0.00914
 55 H     0.01984    0.01639    0.03056
 56 H    -0.02727    0.01583    0.01989
 57 H     0.00196    0.00139    0.00203
 58 H     0.00140    0.00126    0.00036
 59 H     0.00194    0.00074    0.00092
 60 H     0.00328    0.01212    0.00025
 61 H    -0.00579    0.00037   -0.00735
 62 H     0.00004    0.00149   -0.00179
 63 H    -0.00783    0.00613   -0.00738
 64 H     0.00222   -0.00210   -0.00036
 65 H     0.00111   -0.00327   -0.00449
 66 O     0.00335   -0.00171   -0.02576
 67 O    -0.00088   -0.01330   -0.00773
 68 O    -0.01003    0.00513   -0.00004
 69 O     0.01950   -0.02191   -0.01570
 70 O    -0.00091    0.00220    0.00475
 71 O     0.00867    0.00957   -0.00303
 72 O     0.00133    0.00170   -0.00507
 73 O     0.00088    0.00280   -0.00084

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153004    1.470028   14.199394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443336    3.683688   14.187876    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735480    1.467153   14.199414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020791    3.684802   14.200634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299024    4.403468   16.334213    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014666    2.186310   16.323655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724078    4.417854   16.277738    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444937    2.184482   16.299528    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731919    5.920378   14.196115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019035    8.138972   14.197439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299195    5.904113   14.204506    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581983    8.145376   14.188202    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584983    6.641482   16.281146    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295257    8.856865   16.312655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015531    6.637876   16.314857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303333    1.460950   14.202849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582505    3.686850   14.189826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158520    4.414967   16.274597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571726    2.200733   16.352726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161118    5.914328   14.189280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444566    8.138846   14.186829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723929    8.864235   16.280392    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439264    6.638279   16.305003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154367    8.864768   16.272651    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313681    1.758643   19.558151    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288814    2.592978   17.997170    ( 0.0000,  0.0000,  0.0000)
  50 H      6.538793    2.456398   19.883292    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029019    4.624904   19.661028    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192370    4.518456   18.579452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759918    4.004626   19.635247    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380378    4.917239   18.523572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751562    1.507902   20.255471    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690384    3.096085   20.282483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354018    6.186287   19.669092    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355492    7.077301   18.556201    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100323    6.831930   20.107834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028337    9.005965   19.665595    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190852    8.942112   18.576109    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793483    8.468220   19.695602    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390330    9.326377   18.525778    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664024    5.901556   20.071235    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603225    7.623143   20.085204    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470533    2.598103   19.386443    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042052    4.571489   19.578484    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342002    0.400990   19.539127    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219236    2.315301   20.626650    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487993    7.027841   19.562253    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039674    8.913379   19.577194    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324077    4.844277   19.534765    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106593    6.770524   20.462944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:51  -5.40   +inf  -269.535624    3             
iter:   2  10:18:56  -6.48  -4.07  -269.535487    2             
iter:   3  10:20:01  -6.32  -4.16  -269.535435    2             
iter:   4  10:21:05  -6.34  -4.17  -269.535391    2             
iter:   5  10:22:10  -6.82  -4.42  -269.535386    2             
iter:   6  10:23:15  -7.35  -4.68  -269.535367    2             
iter:   7  10:24:20  -7.35  -4.83  -269.535339    2             
iter:   8  10:25:24  -8.20  -4.84  -269.535348    2             

Converged after 8 iterations.

Dipole moment: (46.374002, -6.250878, 0.447960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.048087
Potential:     +463.030841
External:        +0.000000
XC:            -125.217115
Entropy (-ST):   -0.523110
Local:          +10.960568
--------------------------
Free energy:   -269.796903
Extrapolated:  -269.535348

Fermi level: -1.95447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23806    0.23615
  0   296     -2.20027    0.23029
  0   297     -2.04891    0.17999
  0   298     -1.68313    0.01555

  1   295     -2.27877    0.24061
  1   296     -2.25438    0.23813
  1   297     -2.15418    0.22012
  1   298     -2.04889    0.17999



Forces in eV/Ang:
  0 Cu    0.00273   -0.00638    0.02835
  1 Cu    0.00367   -0.00079    0.04481
  2 Cu    0.00375    0.00159    0.04535
  3 Cu   -0.00235    0.00084    0.04476
  4 Cu    0.00795   -0.01315   -0.03041
  5 Cu   -0.00116    0.00045   -0.00889
  6 Cu   -0.01583   -0.02129   -0.03450
  7 Cu   -0.00047   -0.01494   -0.02044
  8 Cu    0.00002    0.00042   -0.00021
  9 Cu   -0.00004    0.00111    0.00089
 10 Cu    0.00167    0.00295    0.00180
 11 Cu    0.00194   -0.00036    0.00526
 12 Cu    0.00205   -0.00053    0.00354
 13 Cu    0.00073   -0.00161    0.00793
 14 Cu    0.00229    0.00184   -0.00223
 15 Cu    0.00224    0.00105   -0.00217
 16 Cu   -0.00344    0.00114    0.04978
 17 Cu    0.00126    0.00035    0.03422
 18 Cu    0.00178    0.00890    0.02905
 19 Cu   -0.00934    0.00073    0.04500
 20 Cu   -0.01036   -0.02910   -0.01508
 21 Cu   -0.00073   -0.01432   -0.01192
 22 Cu   -0.01259   -0.00054   -0.04834
 23 Cu    0.00088   -0.00114   -0.00304
 24 Cu   -0.00034   -0.00012    0.00022
 25 Cu    0.00145   -0.00277    0.00098
 26 Cu   -0.00147   -0.00040    0.00067
 27 Cu    0.00091   -0.00288   -0.00091
 28 Cu   -0.00085   -0.00185    0.00047
 29 Cu    0.00099   -0.00290   -0.00346
 30 Cu   -0.00453    0.00119    0.04975
 31 Cu   -0.00001   -0.00155    0.03719
 32 Cu   -0.00342   -0.00449   -0.04712
 33 Cu   -0.00049   -0.01637   -0.06471
 34 Cu   -0.00074    0.00089    0.00206
 35 Cu    0.00029   -0.00093   -0.00007
 36 Cu    0.00268    0.00183   -0.00495
 37 Cu    0.00011   -0.00001    0.00021
 38 Cu    0.00358    0.00253    0.04396
 39 Cu    0.00942    0.00024    0.04889
 40 Cu   -0.00729   -0.00944   -0.04726
 41 Cu    0.00934   -0.01035   -0.03646
 42 Cu    0.00754   -0.00886   -0.03086
 43 Cu    0.00010    0.00092   -0.00122
 44 Cu    0.00106    0.00036   -0.00235
 45 Cu    0.00100   -0.00086   -0.00133
 46 Cu    0.00205    0.00060   -0.00487
 47 Cu    0.00120   -0.00040   -0.00490
 48 H    -0.01059    0.02845   -0.03847
 49 H    -0.00249    0.00033    0.03112
 50 H    -0.02080    0.00354   -0.00573
 51 H     0.00577   -0.01431   -0.00408
 52 H    -0.00272   -0.00578   -0.00807
 53 H     0.00263    0.01172   -0.01148
 54 H     0.00648    0.00120   -0.01294
 55 H     0.03090    0.03031    0.03282
 56 H    -0.02253    0.01986    0.01191
 57 H     0.00138    0.00222    0.00115
 58 H     0.00070    0.00119   -0.00222
 59 H     0.00121   -0.00006    0.00064
 60 H    -0.00208    0.01124    0.00058
 61 H    -0.00598    0.00123    0.00350
 62 H     0.00219    0.00632   -0.00314
 63 H    -0.00528    0.00351   -0.01812
 64 H     0.00215   -0.00266   -0.00139
 65 H     0.00037   -0.00290   -0.00393
 66 O     0.04831   -0.04468   -0.02464
 67 O    -0.00359   -0.00999   -0.00336
 68 O    -0.01427   -0.00086    0.01683
 69 O     0.01480   -0.05034   -0.02549
 70 O     0.00191   -0.00100    0.00874
 71 O     0.01788    0.00625   -0.01659
 72 O    -0.00296   -0.00651    0.00263
 73 O     0.00116    0.00287   -0.00217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152964    1.470059   14.199436    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443248    3.683726   14.188012    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735596    1.467368   14.199528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020937    3.684791   14.200939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299269    4.403155   16.334756    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014767    2.186192   16.324119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724199    4.417945   16.277507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445123    2.184496   16.299337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731988    5.920325   14.195876    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019012    8.138937   14.197423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299272    5.903890   14.204641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581901    8.145411   14.188287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584971    6.641281   16.280993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295236    8.856724   16.312576    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015662    6.637610   16.314601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303309    1.460997   14.202828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582531    3.686789   14.189597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158667    4.414990   16.274371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571714    2.200810   16.353205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161114    5.914334   14.189244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444622    8.138800   14.186644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723961    8.864217   16.280183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439339    6.638285   16.304702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154428    8.864726   16.272286    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314352    1.758641   19.557164    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288002    2.593793   17.995401    ( 0.0000,  0.0000,  0.0000)
  50 H      6.540095    2.457012   19.883243    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029107    4.624376   19.660973    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192128    4.518518   18.579054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759546    4.004641   19.634925    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380497    4.917054   18.523353    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751318    1.508059   20.257106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.688773    3.096110   20.284185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354159    6.186227   19.669196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355602    7.077272   18.556373    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100331    6.831997   20.108045    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028553    9.006310   19.665554    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190562    8.941989   18.575681    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793566    8.468038   19.695604    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389772    9.326799   18.525846    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664055    5.901532   20.071318    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603254    7.623068   20.085032    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471532    2.598935   19.387274    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042076    4.571314   19.578098    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341926    0.400929   19.539116    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219563    2.315502   20.626505    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488042    7.027824   19.562410    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039836    8.913531   19.576942    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324006    4.844316   19.534493    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106554    6.770574   20.463010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:20  -5.35   +inf  -269.536543    2             
iter:   2  10:28:25  -5.46  -3.69  -269.536047    2             
iter:   3  10:29:30  -6.35  -3.82  -269.535496    2             
iter:   4  10:30:35  -6.64  -4.35  -269.535423    2             
iter:   5  10:31:39  -7.08  -4.52  -269.535426    2             
iter:   6  10:32:44  -7.58  -4.57  -269.535442    2             

Converged after 6 iterations.

Dipole moment: (46.382890, -6.256110, 0.445339) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.959448
Potential:     +462.954526
External:        +0.000000
XC:            -125.230865
Entropy (-ST):   -0.523076
Local:          +10.961883
--------------------------
Free energy:   -269.796980
Extrapolated:  -269.535442

Fermi level: -1.95592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23936    0.23613
  0   296     -2.20155    0.23025
  0   297     -2.05023    0.17993
  0   298     -1.68478    0.01558

  1   295     -2.28026    0.24061
  1   296     -2.25578    0.23813
  1   297     -2.15570    0.22014
  1   298     -2.05044    0.18003



Forces in eV/Ang:
  0 Cu    0.00276   -0.00660    0.03077
  1 Cu    0.00339   -0.00011    0.04767
  2 Cu    0.00386    0.00136    0.04779
  3 Cu   -0.00214    0.00150    0.04750
  4 Cu    0.00833   -0.01241   -0.02832
  5 Cu   -0.00092    0.00119   -0.00720
  6 Cu   -0.01666   -0.02077   -0.03281
  7 Cu   -0.00057   -0.01450   -0.01864
  8 Cu    0.00005    0.00037   -0.00038
  9 Cu    0.00110    0.00070   -0.00213
 10 Cu    0.00124    0.00172    0.00020
 11 Cu    0.00117   -0.00046    0.00158
 12 Cu    0.00251   -0.00118    0.00441
 13 Cu    0.00253   -0.00213    0.00853
 14 Cu    0.00170    0.00156   -0.00249
 15 Cu    0.00011   -0.00034   -0.00090
 16 Cu   -0.00378    0.00147    0.05224
 17 Cu    0.00125   -0.00028    0.03679
 18 Cu    0.00183    0.00915    0.03153
 19 Cu   -0.00950    0.00000    0.04731
 20 Cu   -0.01038   -0.02986   -0.01341
 21 Cu   -0.00036   -0.01503   -0.01060
 22 Cu   -0.01303   -0.00063   -0.04740
 23 Cu    0.00084   -0.00103   -0.00288
 24 Cu    0.00020   -0.00009   -0.00033
 25 Cu    0.00088   -0.00177   -0.00107
 26 Cu   -0.00118   -0.00080   -0.00039
 27 Cu    0.00144   -0.00037    0.00044
 28 Cu    0.00040   -0.00089    0.00190
 29 Cu    0.00037   -0.00057   -0.00283
 30 Cu   -0.00466    0.00088    0.05235
 31 Cu    0.00006   -0.00100    0.03972
 32 Cu   -0.00352   -0.00438   -0.04520
 33 Cu    0.00001   -0.01614   -0.06349
 34 Cu   -0.00027    0.00042    0.00217
 35 Cu    0.00015   -0.00099    0.00062
 36 Cu    0.00142    0.00072   -0.00313
 37 Cu    0.00023   -0.00161    0.00502
 38 Cu    0.00388    0.00282    0.04617
 39 Cu    0.00959   -0.00044    0.05086
 40 Cu   -0.00772   -0.00978   -0.04622
 41 Cu    0.00970   -0.01095   -0.03587
 42 Cu    0.00769   -0.00937   -0.03021
 43 Cu    0.00006    0.00110   -0.00229
 44 Cu    0.00068    0.00125   -0.00161
 45 Cu    0.00061   -0.00164   -0.00032
 46 Cu    0.00196    0.00182   -0.00405
 47 Cu    0.00063    0.00015   -0.00151
 48 H    -0.01730    0.03975   -0.03595
 49 H    -0.00373    0.00300    0.01886
 50 H    -0.01998    0.00500   -0.00309
 51 H     0.00391   -0.01376   -0.00488
 52 H    -0.00209   -0.00692   -0.00844
 53 H     0.00159    0.01107   -0.01140
 54 H     0.00641    0.00143   -0.01241
 55 H     0.02823    0.02291    0.03013
 56 H    -0.01410    0.01091    0.01592
 57 H     0.00121    0.00231    0.00107
 58 H     0.00071    0.00127   -0.00102
 59 H     0.00147   -0.00037    0.00092
 60 H    -0.00134    0.01109    0.00040
 61 H    -0.00606    0.00188    0.00778
 62 H     0.00212    0.00691   -0.00345
 63 H    -0.00565    0.00294   -0.01956
 64 H     0.00291   -0.00183   -0.00121
 65 H    -0.00028   -0.00161   -0.00415
 66 O     0.04762   -0.04503   -0.01260
 67 O    -0.00657   -0.01224    0.00203
 68 O    -0.01498    0.00050    0.01297
 69 O    -0.00686   -0.04442   -0.00051
 70 O     0.00224    0.00003    0.00620
 71 O     0.01186    0.00486   -0.01792
 72 O    -0.00176   -0.00225    0.00144
 73 O     0.00096   -0.00004   -0.00304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152920    1.470095   14.199479    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443169    3.683769   14.188125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735726    1.467599   14.199642    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021096    3.684775   14.201258    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299545    4.402820   16.335351    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014891    2.186051   16.324657    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724336    4.418049   16.277243    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445319    2.184503   16.299128    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732064    5.920263   14.195608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018993    8.138900   14.197400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299357    5.903646   14.204769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581809    8.145439   14.188365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584972    6.641075   16.280835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295219    8.856567   16.312501    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015796    6.637334   16.314315    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303285    1.461048   14.202825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582559    3.686717   14.189370    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158832    4.415018   16.274108    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571707    2.200869   16.353744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161110    5.914349   14.189185    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444686    8.138765   14.186439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724000    8.864181   16.279962    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439434    6.638307   16.304358    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154496    8.864678   16.271896    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314863    1.759039   19.555927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.287096    2.594714   17.993488    ( 0.0000,  0.0000,  0.0000)
  50 H      6.541335    2.457707   19.883213    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029220    4.623746   19.660874    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191864    4.518532   18.578587    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759171    4.004742   19.634516    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380664    4.916875   18.523032    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751290    1.508433   20.259047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687005    3.096222   20.286062    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354317    6.186177   19.669310    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355720    7.077249   18.556542    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100345    6.832059   20.108279    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028747    9.006741   19.665514    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190217    8.941879   18.575331    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793677    8.467912   19.695579    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389152    9.327254   18.525746    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664108    5.901492   20.071394    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603278    7.622985   20.084828    ( 0.0000,  0.0000,  0.0000)
  66 O      7.473006    2.599409   19.388112    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042032    4.571064   19.577730    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341731    0.400858   19.539225    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219748    2.315295   20.626444    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488119    7.027802   19.562623    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040098    8.913706   19.576523    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323911    4.844331   19.534237    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106522    6.770625   20.463053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:49  -5.35   +inf  -269.535671    3             
iter:   2  10:37:54  -6.36  -4.02  -269.535671    3             
iter:   3  10:38:58  -6.81  -4.09  -269.535603    2             
iter:   4  10:40:03  -6.60  -4.26  -269.535618    3             
iter:   5  10:41:08  -7.00  -4.46  -269.535556    2             
iter:   6  10:42:12  -7.46  -4.70  -269.535563    2             

Converged after 6 iterations.

Dipole moment: (46.394696, -6.262757, 0.443267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.915443
Potential:     +462.922881
External:        +0.000000
XC:            -125.246257
Entropy (-ST):   -0.523090
Local:          +10.964802
--------------------------
Free energy:   -269.797109
Extrapolated:  -269.535563

Fermi level: -1.95795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24151    0.23614
  0   296     -2.20342    0.23023
  0   297     -2.05214    0.17987
  0   298     -1.68689    0.01559

  1   295     -2.28243    0.24062
  1   296     -2.25778    0.23812
  1   297     -2.15743    0.22006
  1   298     -2.05251    0.18006



Forces in eV/Ang:
  0 Cu    0.00273   -0.00645    0.03009
  1 Cu    0.00335   -0.00085    0.04706
  2 Cu    0.00391    0.00154    0.04711
  3 Cu   -0.00219    0.00077    0.04681
  4 Cu    0.00848   -0.01309   -0.02835
  5 Cu   -0.00085    0.00134   -0.00757
  6 Cu   -0.01719   -0.02166   -0.03348
  7 Cu   -0.00065   -0.01465   -0.01917
  8 Cu   -0.00052    0.00007    0.00038
  9 Cu    0.00166   -0.00056   -0.00345
 10 Cu    0.00128    0.00043   -0.00058
 11 Cu    0.00129   -0.00163    0.00081
 12 Cu    0.00252   -0.00119    0.00470
 13 Cu    0.00309   -0.00185    0.00695
 14 Cu    0.00183    0.00060   -0.00057
 15 Cu   -0.00111   -0.00115   -0.00029
 16 Cu   -0.00379    0.00129    0.05149
 17 Cu    0.00136    0.00046    0.03619
 18 Cu    0.00178    0.00897    0.03072
 19 Cu   -0.00963    0.00075    0.04655
 20 Cu   -0.01024   -0.02911   -0.01383
 21 Cu   -0.00000   -0.01523   -0.01140
 22 Cu   -0.01311   -0.00011   -0.04860
 23 Cu    0.00093   -0.00047   -0.00264
 24 Cu    0.00066    0.00089   -0.00091
 25 Cu    0.00081   -0.00097   -0.00165
 26 Cu   -0.00105   -0.00015   -0.00131
 27 Cu    0.00186    0.00068    0.00273
 28 Cu    0.00180   -0.00042    0.00100
 29 Cu    0.00045   -0.00006   -0.00151
 30 Cu   -0.00469    0.00108    0.05180
 31 Cu    0.00015   -0.00179    0.03901
 32 Cu   -0.00345   -0.00477   -0.04577
 33 Cu    0.00044   -0.01727   -0.06450
 34 Cu    0.00036   -0.00001    0.00357
 35 Cu   -0.00017   -0.00227    0.00296
 36 Cu    0.00090   -0.00002   -0.00160
 37 Cu    0.00079   -0.00297    0.00311
 38 Cu    0.00395    0.00263    0.04529
 39 Cu    0.00961    0.00029    0.04998
 40 Cu   -0.00809   -0.00873   -0.04732
 41 Cu    0.00988   -0.00984   -0.03750
 42 Cu    0.00755   -0.00938   -0.03148
 43 Cu   -0.00020    0.00172   -0.00275
 44 Cu    0.00044    0.00268   -0.00167
 45 Cu   -0.00008   -0.00169   -0.00103
 46 Cu    0.00165    0.00233   -0.00228
 47 Cu    0.00021    0.00091    0.00090
 48 H    -0.00917    0.02450   -0.02576
 49 H    -0.00363    0.00485    0.00818
 50 H    -0.01329    0.00284   -0.00434
 51 H    -0.00168   -0.01116   -0.00519
 52 H    -0.00131   -0.00824   -0.00515
 53 H     0.00063    0.00744   -0.01013
 54 H     0.00606    0.00245   -0.00770
 55 H     0.01335   -0.00722    0.01157
 56 H     0.00549   -0.00907    0.01830
 57 H     0.00111    0.00224    0.00059
 58 H     0.00088    0.00108    0.00210
 59 H     0.00228   -0.00092    0.00024
 60 H     0.00237    0.00915   -0.00065
 61 H    -0.00403    0.00301    0.00514
 62 H    -0.00019    0.00421   -0.00290
 63 H    -0.00464    0.00019   -0.01055
 64 H     0.00371   -0.00026   -0.00116
 65 H    -0.00136    0.00028   -0.00484
 66 O     0.02932   -0.03051   -0.02643
 67 O    -0.00046   -0.01238    0.00328
 68 O    -0.00535   -0.00177    0.00257
 69 O    -0.00086    0.01084    0.00262
 70 O     0.00205   -0.00266    0.00209
 71 O     0.00372   -0.00003   -0.01540
 72 O    -0.00043   -0.00039   -0.00258
 73 O    -0.00086   -0.00422   -0.00401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152863    1.470134   14.199533    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443112    3.683802   14.188187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735878    1.467834   14.199745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021277    3.684735   14.201587    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299866    4.402451   16.336028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015059    2.185879   16.325287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724499    4.418160   16.276958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445510    2.184492   16.298903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732154    5.920195   14.195301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018983    8.138875   14.197359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299454    5.903382   14.204878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581703    8.145466   14.188420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585001    6.640876   16.280704    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295227    8.856393   16.312425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015940    6.637050   16.314001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303269    1.461099   14.202870    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582586    3.686612   14.189179    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159016    4.415045   16.273813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571713    2.200885   16.354345    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161103    5.914385   14.189088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444756    8.138765   14.186206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724038    8.864115   16.279712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439553    6.638359   16.303975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154571    8.864636   16.271503    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315246    1.759821   19.554426    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286063    2.595799   17.991290    ( 0.0000,  0.0000,  0.0000)
  50 H      6.542544    2.458488   19.883182    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029297    4.622989   19.660706    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191577    4.518451   18.578060    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758784    4.004923   19.633991    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380904    4.916717   18.522618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751397    1.508720   20.261189    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685274    3.096194   20.288232    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354495    6.186146   19.669435    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355850    7.077236   18.556749    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100381    6.832108   20.108532    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028962    9.007282   19.665463    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189816    8.941803   18.575059    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793796    8.467835   19.695518    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388455    9.327718   18.525513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664204    5.901448   20.071460    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603280    7.622911   20.084562    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474937    2.599529   19.388737    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041970    4.570692   19.577405    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341485    0.400743   19.539370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219823    2.315235   20.626530    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488233    7.027737   19.562865    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040401    8.913856   19.575889    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323801    4.844335   19.533950    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106475    6.770621   20.463046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:18  -5.30   +inf  -269.535729    3             
iter:   2  10:47:23  -6.66  -4.10  -269.535684    2             
iter:   3  10:48:27  -6.41  -4.19  -269.535731    2             
iter:   4  10:49:32  -6.52  -4.15  -269.535631    2             
iter:   5  10:50:36  -6.90  -4.41  -269.535595    2             
iter:   6  10:51:41  -7.30  -4.66  -269.535607    2             
iter:   7  10:52:46  -7.54  -4.80  -269.535615    2             

Converged after 7 iterations.

Dipole moment: (46.408006, -6.269699, 0.441322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.013483
Potential:     +463.026937
External:        +0.000000
XC:            -125.252658
Entropy (-ST):   -0.523070
Local:          +10.965124
--------------------------
Free energy:   -269.797149
Extrapolated:  -269.535615

Fermi level: -1.95968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24321    0.23614
  0   296     -2.20493    0.23019
  0   297     -2.05366    0.17977
  0   298     -1.68879    0.01561

  1   295     -2.28423    0.24063
  1   296     -2.25948    0.23812
  1   297     -2.15893    0.22000
  1   298     -2.05429    0.18008



Forces in eV/Ang:
  0 Cu    0.00288   -0.00666    0.02979
  1 Cu    0.00357   -0.00003    0.04667
  2 Cu    0.00386    0.00149    0.04685
  3 Cu   -0.00228    0.00164    0.04635
  4 Cu    0.00846   -0.01184   -0.02779
  5 Cu   -0.00077    0.00166   -0.00695
  6 Cu   -0.01725   -0.02067   -0.03401
  7 Cu   -0.00077   -0.01468   -0.01914
  8 Cu   -0.00042    0.00072    0.00078
  9 Cu    0.00210    0.00043   -0.00349
 10 Cu    0.00140   -0.00009    0.00032
 11 Cu    0.00093   -0.00096    0.00136
 12 Cu    0.00092    0.00081    0.00337
 13 Cu    0.00077   -0.00100    0.00563
 14 Cu    0.00181    0.00004    0.00250
 15 Cu    0.00097   -0.00017    0.00027
 16 Cu   -0.00375    0.00130    0.05149
 17 Cu    0.00126   -0.00048    0.03597
 18 Cu    0.00191    0.00919    0.03060
 19 Cu   -0.00966   -0.00007    0.04658
 20 Cu   -0.01040   -0.03035   -0.01315
 21 Cu    0.00012   -0.01558   -0.01133
 22 Cu   -0.01287   -0.00029   -0.04886
 23 Cu    0.00044   -0.00064   -0.00151
 24 Cu    0.00034    0.00008   -0.00033
 25 Cu    0.00072   -0.00129   -0.00100
 26 Cu   -0.00062   -0.00133   -0.00148
 27 Cu    0.00205    0.00013    0.00383
 28 Cu    0.00072   -0.00188    0.00062
 29 Cu   -0.00005   -0.00062    0.00029
 30 Cu   -0.00479    0.00103    0.05143
 31 Cu    0.00000   -0.00086    0.03881
 32 Cu   -0.00337   -0.00452   -0.04590
 33 Cu    0.00063   -0.01623   -0.06498
 34 Cu    0.00031    0.00018    0.00466
 35 Cu    0.00019   -0.00113    0.00433
 36 Cu    0.00244    0.00133   -0.00161
 37 Cu    0.00127   -0.00341   -0.00620
 38 Cu    0.00377    0.00269    0.04552
 39 Cu    0.00974   -0.00052    0.05033
 40 Cu   -0.00800   -0.00982   -0.04680
 41 Cu    0.00990   -0.01080   -0.03743
 42 Cu    0.00731   -0.00956   -0.03120
 43 Cu    0.00027    0.00113   -0.00244
 44 Cu    0.00073    0.00175   -0.00120
 45 Cu    0.00029   -0.00195   -0.00125
 46 Cu    0.00227    0.00092   -0.00098
 47 Cu    0.00115   -0.00020    0.00215
 48 H     0.01564   -0.01937   -0.00851
 49 H    -0.00339    0.00632   -0.00618
 50 H     0.00159    0.00024   -0.00864
 51 H    -0.00657   -0.00776   -0.00535
 52 H    -0.00086   -0.00934    0.00188
 53 H    -0.00039    0.00176   -0.00821
 54 H     0.00591    0.00396   -0.00088
 55 H    -0.00182   -0.03550   -0.00855
 56 H     0.01921   -0.01993    0.01470
 57 H     0.00197    0.00075    0.00005
 58 H     0.00085    0.00075    0.00500
 59 H     0.00300   -0.00160   -0.00082
 60 H     0.00639    0.00641   -0.00201
 61 H    -0.00013    0.00443   -0.00782
 62 H    -0.00413   -0.00173   -0.00164
 63 H    -0.00290   -0.00337    0.00504
 64 H     0.00333   -0.00003   -0.00199
 65 H    -0.00176    0.00082   -0.00530
 66 O    -0.03097    0.02011   -0.02214
 67 O     0.00548   -0.01021   -0.00308
 68 O     0.00896    0.00245   -0.01714
 69 O     0.02021    0.06448    0.00802
 70 O    -0.00046   -0.00333   -0.00258
 71 O    -0.00722   -0.00314    0.00459
 72 O     0.00407    0.00419   -0.01115
 73 O    -0.00243   -0.00362   -0.00408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152799    1.470185   14.199600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443082    3.683840   14.188199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736051    1.468067   14.199851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021471    3.684682   14.201935    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300204    4.402085   16.336759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015238    2.185690   16.325992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724686    4.418271   16.276701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445719    2.184476   16.298675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732250    5.920118   14.194973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018978    8.138850   14.197312    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299561    5.903097   14.204975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581588    8.145475   14.188452    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585057    6.640678   16.280620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295245    8.856189   16.312349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016083    6.636754   16.313688    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303259    1.461152   14.202977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582616    3.686492   14.189045    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159236    4.415089   16.273490    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571739    2.200853   16.354870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161099    5.914435   14.188957    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444836    8.138789   14.185954    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724080    8.864021   16.279440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439704    6.638422   16.303575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154662    8.864587   16.271132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315840    1.760362   19.552859    ( 0.0000,  0.0000,  0.0000)
  49 H      7.284945    2.597018   17.988814    ( 0.0000,  0.0000,  0.0000)
  50 H      6.543848    2.459294   19.883063    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029279    4.622142   19.660466    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191276    4.518253   18.577564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758382    4.005117   19.633366    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381217    4.916608   18.522201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751453    1.508530   20.263233    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683786    3.095888   20.290619    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354703    6.186119   19.669561    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355992    7.077229   18.557029    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100453    6.832135   20.108781    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029257    9.007899   19.665382    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189415    8.941784   18.574686    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793865    8.467729   19.695438    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387713    9.328141   18.525355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664343    5.901403   20.071502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603258    7.622851   20.084228    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476470    2.599955   19.389138    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041978    4.570204   19.577038    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341371    0.400652   19.539282    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220124    2.316048   20.626780    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488345    7.027625   19.563071    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040601    8.913950   19.575318    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323744    4.844393   19.533512    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106393    6.770568   20.462987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:48  -5.32   +inf  -269.535667    3             
iter:   2  10:56:53  -6.64  -4.15  -269.535656    2             
iter:   3  10:57:57  -6.45  -4.27  -269.535700    2             
iter:   4  10:59:02  -6.91  -4.41  -269.535677    2             
iter:   5  11:00:07  -7.66  -4.63  -269.535662    2             

Converged after 5 iterations.

Dipole moment: (46.417052, -6.269396, 0.439202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.005344
Potential:     +463.030496
External:        +0.000000
XC:            -125.265968
Entropy (-ST):   -0.523072
Local:          +10.966690
--------------------------
Free energy:   -269.797198
Extrapolated:  -269.535662

Fermi level: -1.96211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24577    0.23616
  0   296     -2.20720    0.23016
  0   297     -2.05595    0.17970
  0   298     -1.69130    0.01562

  1   295     -2.28683    0.24064
  1   296     -2.26187    0.23812
  1   297     -2.16088    0.21988
  1   298     -2.05680    0.18013



Forces in eV/Ang:
  0 Cu    0.00322   -0.00648    0.02856
  1 Cu    0.00360    0.00018    0.04615
  2 Cu    0.00376    0.00175    0.04563
  3 Cu   -0.00202    0.00184    0.04552
  4 Cu    0.00921   -0.01186   -0.02847
  5 Cu   -0.00057    0.00283   -0.00754
  6 Cu   -0.01777   -0.02097   -0.03494
  7 Cu   -0.00043   -0.01393   -0.01995
  8 Cu    0.00002    0.00007   -0.00029
  9 Cu    0.00273   -0.00042   -0.00566
 10 Cu    0.00063   -0.00185   -0.00154
 11 Cu   -0.00008   -0.00130   -0.00267
 12 Cu    0.00114    0.00014    0.00450
 13 Cu    0.00244   -0.00101    0.00662
 14 Cu    0.00115   -0.00029    0.00357
 15 Cu   -0.00037   -0.00121    0.00144
 16 Cu   -0.00418    0.00110    0.05056
 17 Cu    0.00089   -0.00068    0.03459
 18 Cu    0.00236    0.00902    0.02926
 19 Cu   -0.00963   -0.00040    0.04500
 20 Cu   -0.01057   -0.03037   -0.01409
 21 Cu    0.00084   -0.01659   -0.01296
 22 Cu   -0.01358   -0.00101   -0.05059
 23 Cu    0.00009    0.00029   -0.00050
 24 Cu    0.00076    0.00038   -0.00111
 25 Cu    0.00027    0.00044   -0.00225
 26 Cu    0.00013   -0.00111   -0.00204
 27 Cu    0.00255    0.00254    0.00415
 28 Cu    0.00181   -0.00112    0.00258
 29 Cu   -0.00032    0.00143    0.00149
 30 Cu   -0.00502    0.00117    0.05043
 31 Cu   -0.00029   -0.00075    0.03823
 32 Cu   -0.00381   -0.00384   -0.04654
 33 Cu    0.00053   -0.01673   -0.06645
 34 Cu    0.00069   -0.00101    0.00297
 35 Cu    0.00040   -0.00104    0.00363
 36 Cu    0.00079    0.00063    0.00093
 37 Cu    0.00132   -0.00481   -0.00331
 38 Cu    0.00375    0.00246    0.04423
 39 Cu    0.01007   -0.00069    0.04849
 40 Cu   -0.00857   -0.00914   -0.04817
 41 Cu    0.01054   -0.01052   -0.03959
 42 Cu    0.00741   -0.01025   -0.03337
 43 Cu    0.00029    0.00155   -0.00236
 44 Cu    0.00012    0.00267   -0.00010
 45 Cu    0.00014   -0.00224   -0.00048
 46 Cu    0.00147    0.00157   -0.00014
 47 Cu    0.00032   -0.00084    0.00346
 48 H     0.02689   -0.03676   -0.00075
 49 H    -0.00396    0.00797   -0.02083
 50 H     0.01669    0.00109   -0.01072
 51 H    -0.00518   -0.00831   -0.00566
 52 H    -0.00075   -0.01144    0.00634
 53 H    -0.00266   -0.00319   -0.00793
 54 H     0.00608    0.00405    0.00109
 55 H     0.00512   -0.02352   -0.00227
 56 H     0.00922   -0.00450    0.00952
 57 H     0.00374   -0.00182    0.00050
 58 H     0.00073    0.00081    0.00517
 59 H     0.00270   -0.00222   -0.00033
 60 H     0.00595    0.00692   -0.00246
 61 H     0.00225    0.00600   -0.01672
 62 H    -0.00558   -0.00284   -0.00070
 63 H    -0.00424   -0.00364    0.00921
 64 H     0.00232   -0.00192   -0.00290
 65 H    -0.00111   -0.00039   -0.00537
 66 O    -0.05148    0.03870    0.00341
 67 O    -0.00325   -0.01492   -0.00274
 68 O     0.00841    0.00409   -0.02128
 69 O     0.00119    0.02730    0.04004
 70 O    -0.00217    0.00119   -0.00395
 71 O    -0.01193    0.00271    0.01593
 72 O     0.00655    0.00995   -0.01278
 73 O    -0.00104   -0.00274   -0.00438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152742    1.470232   14.199654    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443099    3.683874   14.188124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736227    1.468270   14.199934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021658    3.684609   14.202236    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300545    4.401746   16.337534    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015453    2.185494   16.326802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724890    4.418378   16.276521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445906    2.184445   16.298489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732345    5.920047   14.194643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018984    8.138833   14.197253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299671    5.902830   14.205030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581476    8.145465   14.188457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585154    6.640526   16.280619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295291    8.855982   16.312336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016217    6.636494   16.313411    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303255    1.461188   14.203134    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582651    3.686357   14.188977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159458    4.415144   16.273200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571781    2.200746   16.355312    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161100    5.914513   14.188791    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444917    8.138858   14.185710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724123    8.863897   16.279178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439875    6.638514   16.303186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154754    8.864534   16.270840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316871    1.760238   19.551173    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283879    2.598229   17.986531    ( 0.0000,  0.0000,  0.0000)
  50 H      6.545218    2.460052   19.882695    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029192    4.621130   19.660133    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190971    4.517845   18.577161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757966    4.005286   19.632587    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381642    4.916581   18.521786    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751656    1.507942   20.265170    ( 0.0000,  0.0000,  0.0000)
  56 H      4.682513    3.095530   20.293090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354963    6.186078   19.669691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356144    7.077243   18.557379    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100580    6.832126   20.109003    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029662    9.008647   19.665266    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189052    8.941871   18.574033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793828    8.467590   19.695340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386924    9.328491   18.525332    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664527    5.901328   20.071488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603221    7.622778   20.083801    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477083    2.600923   19.389393    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041946    4.569417   19.576632    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341367    0.400651   19.538848    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220569    2.317308   20.627539    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488409    7.027539   19.563211    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040617    8.914120   19.575013    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323803    4.844620   19.532866    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106299    6.770468   20.462850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:17  -5.08   +inf  -269.537175    3             
iter:   2  11:06:22  -5.36  -3.67  -269.536530    3             
iter:   3  11:07:26  -6.38  -3.72  -269.535821    2             
iter:   4  11:08:31  -5.94  -4.22  -269.535812    3             
iter:   5  11:09:36  -6.89  -4.34  -269.535787    2             
iter:   6  11:10:41  -6.87  -4.61  -269.535787    2             
iter:   7  11:11:45  -7.04  -4.67  -269.535730    2             
iter:   8  11:12:50  -7.91  -4.72  -269.535731    2             

Converged after 8 iterations.

Dipole moment: (46.420171, -6.276314, 0.437792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.741026
Potential:     +462.798014
External:        +0.000000
XC:            -125.291943
Entropy (-ST):   -0.523145
Local:          +10.960796
--------------------------
Free energy:   -269.797303
Extrapolated:  -269.535731

Fermi level: -1.96333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24698    0.23615
  0   296     -2.20830    0.23014
  0   297     -2.05716    0.17969
  0   298     -1.69250    0.01562

  1   295     -2.28811    0.24065
  1   296     -2.26312    0.23812
  1   297     -2.16203    0.21986
  1   298     -2.05797    0.18010



Forces in eV/Ang:
  0 Cu    0.00261   -0.00645    0.02771
  1 Cu    0.00334   -0.00036    0.04466
  2 Cu    0.00400    0.00145    0.04481
  3 Cu   -0.00236    0.00139    0.04387
  4 Cu    0.00920   -0.01214   -0.02774
  5 Cu   -0.00075    0.00255   -0.00774
  6 Cu   -0.01790   -0.02141   -0.03399
  7 Cu   -0.00049   -0.01432   -0.01980
  8 Cu    0.00003    0.00068    0.00101
  9 Cu    0.00307   -0.00030   -0.00265
 10 Cu    0.00127   -0.00098    0.00033
 11 Cu    0.00053   -0.00141    0.00122
 12 Cu   -0.00003    0.00239   -0.00332
 13 Cu   -0.00154    0.00012    0.00039
 14 Cu    0.00093   -0.00178    0.00022
 15 Cu    0.00197    0.00132   -0.00074
 16 Cu   -0.00355    0.00121    0.04904
 17 Cu    0.00166   -0.00022    0.03380
 18 Cu    0.00158    0.00895    0.02802
 19 Cu   -0.00974    0.00025    0.04440
 20 Cu   -0.01014   -0.03015   -0.01395
 21 Cu    0.00106   -0.01656   -0.01239
 22 Cu   -0.01311   -0.00045   -0.05054
 23 Cu    0.00050   -0.00080    0.00180
 24 Cu    0.00143    0.00018   -0.00057
 25 Cu    0.00054   -0.00074    0.00068
 26 Cu    0.00018   -0.00143   -0.00174
 27 Cu    0.00242    0.00016   -0.00014
 28 Cu    0.00070   -0.00284   -0.00087
 29 Cu    0.00041   -0.00035   -0.00024
 30 Cu   -0.00465    0.00111    0.04950
 31 Cu    0.00029   -0.00111    0.03648
 32 Cu   -0.00349   -0.00452   -0.04668
 33 Cu    0.00085   -0.01708   -0.06670
 34 Cu    0.00023   -0.00041    0.00438
 35 Cu    0.00001   -0.00003    0.00679
 36 Cu    0.00270    0.00092   -0.00419
 37 Cu    0.00347   -0.00408   -0.01741
 38 Cu    0.00391    0.00257    0.04262
 39 Cu    0.00942   -0.00025    0.04805
 40 Cu   -0.00871   -0.00874   -0.04899
 41 Cu    0.01021   -0.00997   -0.04079
 42 Cu    0.00689   -0.00979   -0.03395
 43 Cu   -0.00012    0.00047   -0.00031
 44 Cu   -0.00021    0.00245   -0.00001
 45 Cu    0.00136   -0.00126   -0.00125
 46 Cu    0.00155   -0.00076   -0.00244
 47 Cu    0.00051   -0.00161   -0.00163
 48 H     0.00730   -0.01468    0.00542
 49 H    -0.00539    0.00993   -0.03020
 50 H     0.00619   -0.00134   -0.00322
 51 H    -0.00287   -0.00391   -0.00513
 52 H     0.00152   -0.01286    0.00727
 53 H     0.00153   -0.00029   -0.00614
 54 H     0.00632    0.00678   -0.00463
 55 H     0.02853    0.01816    0.00771
 56 H     0.00116    0.01751   -0.01169
 57 H     0.00365   -0.00233   -0.00073
 58 H    -0.00101    0.00068   -0.00159
 59 H     0.00055   -0.00290   -0.00083
 60 H    -0.00430    0.00499   -0.00093
 61 H     0.00342    0.00733   -0.00614
 62 H    -0.00315    0.00268   -0.00145
 63 H     0.00069   -0.00662   -0.00479
 64 H    -0.00031   -0.00501   -0.00509
 65 H    -0.00055   -0.00266   -0.00336
 66 O    -0.02826    0.01777   -0.00372
 67 O    -0.00738   -0.00427   -0.00029
 68 O     0.00411    0.00379   -0.00447
 69 O     0.00981   -0.05152    0.01452
 70 O    -0.00117    0.00079    0.00701
 71 O     0.00388   -0.00025    0.01214
 72 O     0.00310    0.00037   -0.00202
 73 O     0.00100    0.00635   -0.00372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152695    1.470290   14.199720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443184    3.683903   14.187998    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736422    1.468451   14.200027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021850    3.684509   14.202562    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300865    4.401490   16.338205    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015632    2.185311   16.327620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725112    4.418448   16.276368    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446116    2.184448   16.298309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732451    5.919958   14.194358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019020    8.138822   14.197190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299791    5.902562   14.205091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581368    8.145423   14.188432    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585300    6.640382   16.280632    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295352    8.855733   16.312330    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016355    6.636239   16.313141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303251    1.461215   14.203387    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582684    3.686227   14.189064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159725    4.415222   16.272839    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571893    2.200556   16.355343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161100    5.914604   14.188620    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444991    8.138981   14.185476    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724193    8.863756   16.278912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440076    6.638591   16.302760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154852    8.864461   16.270541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318057    1.759720   19.549473    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282841    2.599485   17.984248    ( 0.0000,  0.0000,  0.0000)
  50 H      6.546471    2.460700   19.882170    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029061    4.619998   19.659688    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190706    4.517135   18.576902    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757619    4.005481   19.631645    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382219    4.916719   18.521251    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752549    1.507725   20.267189    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681341    3.095573   20.295227    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355288    6.186005   19.669801    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356271    7.077281   18.557677    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100733    6.832057   20.109178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029989    9.009523   19.665133    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188766    8.942127   18.573237    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793706    8.467520   19.695203    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386175    9.328684   18.525189    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664714    5.901146   20.071355    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603176    7.622639   20.083295    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476994    2.602163   19.389324    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041771    4.568468   19.576226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341417    0.400762   19.538316    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221377    2.317463   20.628435    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488432    7.027479   19.563500    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040730    8.914322   19.574978    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323942    4.844863   19.532173    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106232    6.770501   20.462623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:31  -5.13   +inf  -269.536877    3             
iter:   2  11:18:36  -5.80  -3.77  -269.536214    3             
iter:   3  11:19:41  -6.41  -3.97  -269.536004    2             
iter:   4  11:20:46  -6.38  -4.13  -269.535845    3             
iter:   5  11:21:50  -6.45  -4.30  -269.535848    2             
iter:   6  11:22:55  -7.02  -4.60  -269.535846    2             
iter:   7  11:24:00  -6.52  -4.63  -269.535858    2             
iter:   8  11:25:04  -8.06  -4.85  -269.535846    2             

Converged after 8 iterations.

Dipole moment: (46.416261, -6.284987, 0.434584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.988773
Potential:     +463.012407
External:        +0.000000
XC:            -125.256407
Entropy (-ST):   -0.523082
Local:          +10.958468
--------------------------
Free energy:   -269.797387
Extrapolated:  -269.535846

Fermi level: -1.96559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24921    0.23615
  0   296     -2.21048    0.23012
  0   297     -2.05928    0.17961
  0   298     -1.69491    0.01564

  1   295     -2.29047    0.24066
  1   296     -2.26536    0.23812
  1   297     -2.16419    0.21983
  1   298     -2.06039    0.18018



Forces in eV/Ang:
  0 Cu    0.00325   -0.00713    0.02849
  1 Cu    0.00393   -0.00072    0.04612
  2 Cu    0.00369    0.00154    0.04572
  3 Cu   -0.00240    0.00111    0.04569
  4 Cu    0.00904   -0.01105   -0.02725
  5 Cu   -0.00097    0.00248   -0.00688
  6 Cu   -0.01702   -0.02084   -0.03421
  7 Cu   -0.00024   -0.01483   -0.01988
  8 Cu    0.00045    0.00063    0.00033
  9 Cu    0.00194    0.00133   -0.00333
 10 Cu    0.00034   -0.00272    0.00011
 11 Cu   -0.00000   -0.00025    0.00033
 12 Cu    0.00049    0.00207   -0.00214
 13 Cu   -0.00082   -0.00015    0.00215
 14 Cu    0.00073   -0.00268    0.00213
 15 Cu    0.00135    0.00117    0.00180
 16 Cu   -0.00397    0.00140    0.05116
 17 Cu    0.00088   -0.00000    0.03469
 18 Cu    0.00239    0.00969    0.02974
 19 Cu   -0.00976    0.00047    0.04526
 20 Cu   -0.01075   -0.03106   -0.01345
 21 Cu    0.00095   -0.01633   -0.01204
 22 Cu   -0.01266   -0.00105   -0.04971
 23 Cu   -0.00121    0.00063    0.00171
 24 Cu    0.00023   -0.00125   -0.00062
 25 Cu    0.00070    0.00025    0.00032
 26 Cu    0.00151   -0.00246   -0.00176
 27 Cu    0.00258    0.00013    0.00147
 28 Cu    0.00022   -0.00186    0.00164
 29 Cu    0.00033    0.00057    0.00140
 30 Cu   -0.00499    0.00086    0.05029
 31 Cu   -0.00022   -0.00145    0.03879
 32 Cu   -0.00342   -0.00406   -0.04630
 33 Cu    0.00033   -0.01625   -0.06597
 34 Cu    0.00101   -0.00098    0.00458
 35 Cu    0.00159    0.00116    0.00620
 36 Cu    0.00186    0.00028   -0.00247
 37 Cu    0.00378   -0.00434   -0.01809
 38 Cu    0.00353    0.00277    0.04534
 39 Cu    0.01020    0.00015    0.04941
 40 Cu   -0.00799   -0.00937   -0.04754
 41 Cu    0.01009   -0.01090   -0.03984
 42 Cu    0.00669   -0.00940   -0.03246
 43 Cu    0.00126    0.00016   -0.00071
 44 Cu    0.00009    0.00039   -0.00010
 45 Cu    0.00233   -0.00082    0.00272
 46 Cu    0.00129   -0.00119   -0.00213
 47 Cu    0.00032   -0.00131    0.00040
 48 H    -0.02934    0.03756    0.00223
 49 H    -0.00783    0.01206   -0.03829
 50 H    -0.01015   -0.00339    0.00753
 51 H    -0.00488   -0.00193   -0.00408
 52 H     0.00399   -0.01539    0.00378
 53 H     0.00342    0.00304   -0.00575
 54 H     0.00607    0.00840   -0.00744
 55 H     0.02747    0.01874    0.00524
 56 H     0.01792   -0.00170   -0.00821
 57 H     0.00225   -0.00056   -0.00144
 58 H    -0.00156    0.00043   -0.00108
 59 H    -0.00085   -0.00275   -0.00099
 60 H    -0.00698    0.00358    0.00051
 61 H     0.00155    0.00765    0.01837
 62 H     0.00136    0.01112   -0.00243
 63 H     0.00380   -0.00788   -0.01874
 64 H     0.00022   -0.00210   -0.00387
 65 H    -0.00201   -0.00089   -0.00354
 66 O     0.03339   -0.03413   -0.00420
 67 O    -0.00560   -0.00544    0.00745
 68 O    -0.00755    0.00076    0.00885
 69 O    -0.00850   -0.03297    0.01094
 70 O     0.00239   -0.00053    0.00485
 71 O     0.00816   -0.00184   -0.01536
 72 O    -0.00094   -0.00570    0.00167
 73 O     0.00076   -0.00198   -0.00479

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152671    1.470356   14.199780    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443317    3.683968   14.187804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736614    1.468568   14.200128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022030    3.684408   14.202891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301168    4.401326   16.338776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015785    2.185140   16.328485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725346    4.418459   16.276298    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446327    2.184487   16.298204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732526    5.919885   14.194124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019060    8.138786   14.197122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299923    5.902320   14.205149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581296    8.145325   14.188377    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585501    6.640250   16.280705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295417    8.855468   16.312398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016494    6.636019   16.312923    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303262    1.461220   14.203748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582750    3.686129   14.189306    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160016    4.415309   16.272451    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572085    2.200274   16.354902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161129    5.914705   14.188436    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445064    8.139116   14.185257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724314    8.863610   16.278742    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440300    6.638644   16.302308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154949    8.864376   16.270292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318566    1.759956   19.547631    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281845    2.600769   17.982045    ( 0.0000,  0.0000,  0.0000)
  50 H      6.547117    2.461152   19.881689    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028843    4.618768   19.659146    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190545    4.516031   18.576712    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757400    4.005795   19.630523    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382959    4.917080   18.520516    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754190    1.507912   20.269209    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680694    3.095612   20.297057    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355647    6.185944   19.669871    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356356    7.077343   18.557925    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100888    6.831927   20.109289    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030180    9.010513   19.665016    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188518    8.942575   18.572849    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793588    8.467725   19.694999    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385548    9.328674   18.524589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664919    5.900920   20.071118    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603090    7.622467   20.082695    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477540    2.602452   19.388797    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041490    4.567291   19.575999    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341243    0.400935   19.537988    ( 0.0000,  0.0000,  0.0000)
  69 O      5.222215    2.316865   20.629325    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488487    7.027418   19.563898    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041050    8.914537   19.574600    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324079    4.844987   19.531514    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106189    6.770482   20.462272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:12  -5.04   +inf  -269.536524    3             
iter:   2  11:30:17  -6.43  -4.18  -269.536195    2             
iter:   3  11:31:21  -6.12  -4.24  -269.535990    2             
iter:   4  11:32:26  -5.83  -4.29  -269.536038    2             
iter:   5  11:33:31  -6.90  -4.35  -269.536013    2             
iter:   6  11:34:36  -6.83  -4.64  -269.535986    2             
iter:   7  11:35:40  -6.82  -4.79  -269.535963    2             
iter:   8  11:36:45  -7.60  -4.87  -269.535957    2             

Converged after 8 iterations.

Dipole moment: (46.410000, -6.298366, 0.433661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.881407
Potential:     +462.913578
External:        +0.000000
XC:            -125.269136
Entropy (-ST):   -0.523113
Local:          +10.962564
--------------------------
Free energy:   -269.797513
Extrapolated:  -269.535957

Fermi level: -1.96653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25008    0.23614
  0   296     -2.21133    0.23010
  0   297     -2.06015    0.17958
  0   298     -1.69590    0.01565

  1   295     -2.29145    0.24066
  1   296     -2.26626    0.23811
  1   297     -2.16492    0.21978
  1   298     -2.06142    0.18022



Forces in eV/Ang:
  0 Cu    0.00254   -0.00690    0.02878
  1 Cu    0.00328   -0.00021    0.04547
  2 Cu    0.00412    0.00099    0.04587
  3 Cu   -0.00238    0.00153    0.04445
  4 Cu    0.00992   -0.01162   -0.02678
  5 Cu   -0.00071    0.00268   -0.00699
  6 Cu   -0.01779   -0.02123   -0.03170
  7 Cu   -0.00008   -0.01459   -0.01845
  8 Cu    0.00111   -0.00021   -0.00064
  9 Cu    0.00258   -0.00039   -0.00220
 10 Cu    0.00090   -0.00202   -0.00001
 11 Cu    0.00043   -0.00101   -0.00076
 12 Cu    0.00002    0.00072   -0.00346
 13 Cu   -0.00166    0.00108   -0.00282
 14 Cu    0.00021   -0.00352    0.00109
 15 Cu    0.00237    0.00108    0.00081
 16 Cu   -0.00348    0.00161    0.04984
 17 Cu    0.00187   -0.00038    0.03501
 18 Cu    0.00141    0.00939    0.02891
 19 Cu   -0.00992    0.00017    0.04573
 20 Cu   -0.01019   -0.03096   -0.01336
 21 Cu    0.00156   -0.01674   -0.01178
 22 Cu   -0.01301   -0.00060   -0.05005
 23 Cu    0.00045    0.00014    0.00181
 24 Cu    0.00166   -0.00049   -0.00155
 25 Cu    0.00023    0.00033    0.00018
 26 Cu    0.00111   -0.00104   -0.00235
 27 Cu    0.00189    0.00046    0.00072
 28 Cu    0.00113   -0.00253   -0.00134
 29 Cu    0.00149   -0.00013    0.00078
 30 Cu   -0.00471    0.00070    0.05056
 31 Cu    0.00038   -0.00090    0.03720
 32 Cu   -0.00371   -0.00468   -0.04527
 33 Cu    0.00055   -0.01667   -0.06622
 34 Cu   -0.00026   -0.00185    0.00100
 35 Cu    0.00030    0.00162    0.00336
 36 Cu    0.00227   -0.00062   -0.00140
 37 Cu    0.00321   -0.00199   -0.01797
 38 Cu    0.00402    0.00299    0.04350
 39 Cu    0.00943   -0.00041    0.04946
 40 Cu   -0.00872   -0.00882   -0.04934
 41 Cu    0.01026   -0.01038   -0.04143
 42 Cu    0.00660   -0.00904   -0.03487
 43 Cu    0.00006   -0.00020   -0.00071
 44 Cu   -0.00053    0.00142   -0.00052
 45 Cu    0.00152    0.00048   -0.00019
 46 Cu    0.00052   -0.00176   -0.00081
 47 Cu    0.00050   -0.00149    0.00067
 48 H    -0.03092    0.03555    0.00753
 49 H    -0.00891    0.01349   -0.04252
 50 H    -0.00370   -0.00544    0.00720
 51 H    -0.00848    0.00007   -0.00277
 52 H     0.00540   -0.01714    0.00365
 53 H     0.00160   -0.00070   -0.00554
 54 H     0.00491    0.00901   -0.00290
 55 H     0.00250   -0.02088   -0.01547
 56 H     0.04003   -0.03180   -0.00039
 57 H     0.00064    0.00160   -0.00207
 58 H    -0.00114    0.00003    0.00433
 59 H    -0.00062   -0.00232   -0.00205
 60 H     0.00076    0.00047   -0.00011
 61 H     0.00319    0.00782    0.01844
 62 H     0.00141    0.01059   -0.00128
 63 H     0.00585   -0.00961   -0.01051
 64 H     0.00097    0.00186   -0.00233
 65 H    -0.00284    0.00083   -0.00456
 66 O     0.02554   -0.02403    0.00210
 67 O     0.00006   -0.00822    0.01066
 68 O    -0.00277   -0.00241   -0.00186
 69 O    -0.00299    0.04269    0.01627
 70 O     0.00412   -0.00356   -0.00205
 71 O    -0.00492   -0.00429   -0.01199
 72 O    -0.00020   -0.00307   -0.00245
 73 O    -0.00237   -0.00980   -0.00501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152702    1.470404   14.199795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443533    3.684027   14.187559    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736811    1.468625   14.200236    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022206    3.684284   14.203191    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301422    4.401260   16.339159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015877    2.185029   16.329262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725580    4.418370   16.276316    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446560    2.184571   16.298175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732612    5.919817   14.193959    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019146    8.138742   14.197026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300058    5.902122   14.205192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581256    8.145194   14.188269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585754    6.640145   16.280843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295512    8.855173   16.312489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016664    6.635829   16.312760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303250    1.461170   14.204142    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582820    3.686089   14.189669    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160342    4.415382   16.272070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572358    2.199943   16.353833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161162    5.914807   14.188236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445116    8.139298   14.185049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724475    8.863501   16.278619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440529    6.638651   16.301868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155047    8.864278   16.270131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318152    1.761063   19.545697    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280962    2.602043   17.980173    ( 0.0000,  0.0000,  0.0000)
  50 H      6.547041    2.461247   19.881211    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028413    4.617449   19.658515    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190561    4.514349   18.576598    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757312    4.006172   19.629155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383884    4.917759   18.519644    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756095    1.507429   20.270569    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681433    3.094760   20.298680    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355994    6.185973   19.669868    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356399    7.077426   18.558262    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101061    6.831731   20.109271    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030431    9.011569   19.664903    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188370    8.943281   18.572985    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793470    8.468275   19.694736    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385150    9.328345   18.523632    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665176    5.900754   20.070787    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602930    7.622299   20.081938    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478619    2.601751   19.387733    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041247    4.565699   19.576106    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340898    0.401106   19.537603    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223341    2.317558   20.630278    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488629    7.027271   19.564230    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041253    8.914715   19.573880    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324241    4.845038   19.530773    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106088    6.770159   20.461749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:46  -4.96   +inf  -269.538303    3             
iter:   2  11:41:50  -5.21  -3.58  -269.537391    2             
iter:   3  11:42:55  -6.01  -3.66  -269.536334    2             
iter:   4  11:44:00  -5.48  -4.22  -269.536251    3             
iter:   5  11:45:05  -6.80  -4.43  -269.536149    2             
iter:   6  11:46:09  -6.41  -4.43  -269.536143    2             
iter:   7  11:47:14  -7.12  -4.80  -269.536165    2             
iter:   8  11:48:19  -7.74  -4.91  -269.536169    2             

Converged after 8 iterations.

Dipole moment: (46.398679, -6.317524, 0.432524) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.921364
Potential:     +462.961957
External:        +0.000000
XC:            -125.282627
Entropy (-ST):   -0.523052
Local:          +10.967391
--------------------------
Free energy:   -269.797695
Extrapolated:  -269.536169

Fermi level: -1.96702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25057    0.23614
  0   296     -2.21187    0.23011
  0   297     -2.06057    0.17955
  0   298     -1.69647    0.01566

  1   295     -2.29207    0.24067
  1   296     -2.26672    0.23811
  1   297     -2.16541    0.21977
  1   298     -2.06211    0.18032



Forces in eV/Ang:
  0 Cu    0.00297   -0.00712    0.02975
  1 Cu    0.00354   -0.00045    0.04750
  2 Cu    0.00388    0.00120    0.04675
  3 Cu   -0.00228    0.00133    0.04630
  4 Cu    0.01041   -0.01111   -0.02596
  5 Cu   -0.00061    0.00317   -0.00598
  6 Cu   -0.01728   -0.02095   -0.03078
  7 Cu    0.00038   -0.01448   -0.01775
  8 Cu    0.00194   -0.00060   -0.00153
  9 Cu    0.00208    0.00063   -0.00191
 10 Cu    0.00046   -0.00299   -0.00021
 11 Cu   -0.00041    0.00027   -0.00191
 12 Cu    0.00107   -0.00127    0.00086
 13 Cu    0.00100    0.00040   -0.00043
 14 Cu    0.00070   -0.00266    0.00430
 15 Cu    0.00175   -0.00044    0.00227
 16 Cu   -0.00387    0.00167    0.05225
 17 Cu    0.00126   -0.00025    0.03580
 18 Cu    0.00208    0.00973    0.03047
 19 Cu   -0.00982    0.00024    0.04652
 20 Cu   -0.01077   -0.03163   -0.01243
 21 Cu    0.00168   -0.01706   -0.01062
 22 Cu   -0.01318   -0.00149   -0.04883
 23 Cu    0.00009    0.00116    0.00246
 24 Cu    0.00038   -0.00181   -0.00031
 25 Cu   -0.00034    0.00145    0.00038
 26 Cu    0.00158   -0.00163   -0.00121
 27 Cu    0.00120    0.00068    0.00175
 28 Cu    0.00047   -0.00150    0.00075
 29 Cu    0.00121    0.00089    0.00215
 30 Cu   -0.00490    0.00070    0.05180
 31 Cu    0.00002   -0.00122    0.03975
 32 Cu   -0.00412   -0.00406   -0.04442
 33 Cu   -0.00011   -0.01615   -0.06516
 34 Cu   -0.00035   -0.00252   -0.00050
 35 Cu    0.00110    0.00243    0.00043
 36 Cu    0.00087   -0.00107    0.00181
 37 Cu    0.00073   -0.00032   -0.01064
 38 Cu    0.00374    0.00303    0.04577
 39 Cu    0.00990   -0.00014    0.05026
 40 Cu   -0.00840   -0.00909   -0.04807
 41 Cu    0.01057   -0.01093   -0.03993
 42 Cu    0.00681   -0.00912   -0.03342
 43 Cu    0.00109   -0.00009   -0.00028
 44 Cu    0.00056   -0.00073    0.00060
 45 Cu    0.00170    0.00014   -0.00028
 46 Cu    0.00107   -0.00127    0.00022
 47 Cu    0.00109   -0.00117    0.00328
 48 H     0.00751   -0.02699    0.02082
 49 H    -0.00756    0.01200   -0.04691
 50 H     0.02400   -0.00353   -0.00305
 51 H    -0.00304    0.00084   -0.00127
 52 H     0.00496   -0.01790    0.01451
 53 H    -0.00115   -0.00830   -0.00593
 54 H     0.00317    0.00834    0.00484
 55 H     0.00830   -0.00563   -0.01154
 56 H     0.01567    0.00291   -0.01825
 57 H     0.00151   -0.00029   -0.00196
 58 H    -0.00106   -0.00027    0.00586
 59 H    -0.00056   -0.00296   -0.00303
 60 H     0.00098   -0.00162   -0.00112
 61 H     0.00861    0.00896   -0.01044
 62 H    -0.00376    0.00056    0.00203
 63 H     0.00625   -0.01037    0.00949
 64 H    -0.00260   -0.00330   -0.00451
 65 H    -0.00023   -0.00397   -0.00319
 66 O    -0.05534    0.04940    0.00160
 67 O    -0.00406   -0.00568   -0.00413
 68 O     0.01425    0.00018   -0.02555
 69 O     0.02195   -0.01579    0.01868
 70 O    -0.00013   -0.00204   -0.00575
 71 O    -0.00943   -0.00143    0.02549
 72 O     0.00335    0.00381   -0.01062
 73 O    -0.00324    0.00200   -0.00386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.152826    1.470418   14.199726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443825    3.684117   14.187267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736997    1.468580   14.200344    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022345    3.684178   14.203418    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301652    4.401245   16.339465    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015987    2.184964   16.330017    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725828    4.418197   16.276546    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446789    2.184658   16.298289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732696    5.919789   14.193898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019242    8.138643   14.196941    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300175    5.902016   14.205223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581269    8.145007   14.188141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586040    6.640081   16.281094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295620    8.854884   16.312682    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016859    6.635714   16.312708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303208    1.461035   14.204523    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582920    3.686145   14.190070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160656    4.415425   16.271810    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572637    2.199617   16.352287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161234    5.914916   14.188034    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445180    8.139462   14.184894    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724686    8.863426   16.278552    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440781    6.638623   16.301481    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155165    8.864180   16.270164    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318001    1.761015   19.544085    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280313    2.603210   17.978705    ( 0.0000,  0.0000,  0.0000)
  50 H      6.547022    2.460980   19.880372    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027932    4.616048   19.657835    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190764    4.511982   18.576934    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757287    4.006374   19.627486    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384963    4.918780   18.518872    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758518    1.506700   20.271293    ( 0.0000,  0.0000,  0.0000)
  56 H      4.682940    3.094083   20.299442    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356354    6.186041   19.669783    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356394    7.077526   18.558745    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101258    6.831439   20.109065    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030759    9.012635   19.664760    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188519    8.944323   18.572733    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793172    8.468878   19.694514    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385028    9.327625   18.522945    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665371    5.900484   20.070274    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602775    7.621971   20.081048    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477529    2.602390   19.385981    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040911    4.563709   19.576094    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340926    0.401369   19.536352    ( 0.0000,  0.0000,  0.0000)
  69 O      5.225676    2.317736   20.631344    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488720    7.027078   19.564362    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041176    8.914956   19.574045    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324554    4.845238   19.529662    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105892    6.769894   20.461068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:56  -5.02   +inf  -269.537081    3             
iter:   2  11:53:01  -5.70  -3.78  -269.536949    2             
iter:   3  11:54:06  -6.38  -3.87  -269.536512    2             
iter:   4  11:55:10  -5.66  -4.22  -269.536572    3             
iter:   5  11:56:15  -6.95  -4.37  -269.536511    2             
iter:   6  11:57:20  -6.79  -4.44  -269.536465    2             
iter:   7  11:58:24  -6.67  -4.71  -269.536444    2             
iter:   8  11:59:29  -7.72  -4.85  -269.536432    2             

Converged after 8 iterations.

Dipole moment: (46.375885, -6.349558, 0.434048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.765733
Potential:     +462.821691
External:        +0.000000
XC:            -125.295076
Entropy (-ST):   -0.523109
Local:          +10.964239
--------------------------
Free energy:   -269.797987
Extrapolated:  -269.536432

Fermi level: -1.96634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24990    0.23614
  0   296     -2.21133    0.23014
  0   297     -2.06001    0.17961
  0   298     -1.69562    0.01564

  1   295     -2.29143    0.24068
  1   296     -2.26599    0.23810
  1   297     -2.16453    0.21972
  1   298     -2.06147    0.18034



Forces in eV/Ang:
  0 Cu    0.00255   -0.00676    0.02852
  1 Cu    0.00334   -0.00049    0.04543
  2 Cu    0.00414    0.00119    0.04565
  3 Cu   -0.00242    0.00133    0.04428
  4 Cu    0.01083   -0.01204   -0.02685
  5 Cu   -0.00059    0.00346   -0.00750
  6 Cu   -0.01704   -0.02163   -0.02940
  7 Cu    0.00052   -0.01411   -0.01818
  8 Cu    0.00230   -0.00076   -0.00237
  9 Cu    0.00075   -0.00153    0.00015
 10 Cu    0.00007   -0.00133   -0.00087
 11 Cu    0.00045   -0.00097   -0.00268
 12 Cu    0.00118   -0.00214   -0.00406
 13 Cu    0.00006    0.00049   -0.00578
 14 Cu   -0.00035   -0.00240   -0.00063
 15 Cu    0.00200   -0.00046   -0.00132
 16 Cu   -0.00343    0.00143    0.04982
 17 Cu    0.00184   -0.00020    0.03477
 18 Cu    0.00140    0.00928    0.02875
 19 Cu   -0.00998    0.00033    0.04542
 20 Cu   -0.01034   -0.03123   -0.01434
 21 Cu    0.00188   -0.01750   -0.01171
 22 Cu   -0.01305   -0.00188   -0.04993
 23 Cu    0.00071    0.00007    0.00186
 24 Cu    0.00107   -0.00028   -0.00142
 25 Cu    0.00007    0.00062    0.00027
 26 Cu    0.00190    0.00114   -0.00075
 27 Cu    0.00133    0.00029   -0.00352
 28 Cu    0.00126   -0.00116   -0.00218
 29 Cu    0.00175   -0.00009    0.00090
 30 Cu   -0.00475    0.00086    0.05030
 31 Cu    0.00035   -0.00106    0.03726
 32 Cu   -0.00410   -0.00382   -0.04468
 33 Cu   -0.00036   -0.01658   -0.06590
 34 Cu   -0.00048   -0.00223   -0.00488
 35 Cu    0.00070    0.00177   -0.00409
 36 Cu    0.00109   -0.00182   -0.00141
 37 Cu    0.00111    0.00190   -0.00921
 38 Cu    0.00397    0.00286    0.04343
 39 Cu    0.00946   -0.00020    0.04928
 40 Cu   -0.00842   -0.00834   -0.05089
 41 Cu    0.01026   -0.01033   -0.04294
 42 Cu    0.00664   -0.00888   -0.03655
 43 Cu    0.00017   -0.00124    0.00024
 44 Cu   -0.00033    0.00028    0.00020
 45 Cu    0.00107    0.00130    0.00008
 46 Cu   -0.00036   -0.00157   -0.00053
 47 Cu    0.00067   -0.00170   -0.00444
 48 H    -0.00968    0.00193    0.01361
 49 H    -0.00838    0.01133   -0.04621
 50 H     0.01242   -0.00103    0.00326
 51 H     0.00095   -0.00079    0.00017
 52 H     0.00642   -0.02121    0.00772
 53 H     0.00141   -0.00469   -0.00821
 54 H     0.00270    0.00831   -0.00412
 55 H     0.02162    0.01874    0.00093
 56 H     0.01335    0.00821   -0.01972
 57 H     0.00314   -0.00334   -0.00172
 58 H    -0.00273    0.00005   -0.00547
 59 H    -0.00320   -0.00322   -0.00282
 60 H    -0.00909   -0.00127    0.00095
 61 H     0.00711    0.00944    0.00382
 62 H    -0.00210    0.00269    0.00202
 63 H     0.00840   -0.00929   -0.01239
 64 H    -0.00440   -0.00539   -0.00458
 65 H    -0.00091   -0.00420   -0.00247
 66 O    -0.01058    0.01602    0.01092
 67 O    -0.00505   -0.01140    0.00678
 68 O     0.00202    0.00433    0.00325
 69 O     0.00740   -0.05127    0.00560
 70 O    -0.00156    0.00302    0.00820
 71 O     0.00578    0.00344    0.01160
 72 O     0.00042   -0.00196    0.00443
 73 O     0.00037    0.00076   -0.00408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153070    1.470386   14.199528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444153    3.684158   14.187001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737153    1.468482   14.200427    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022476    3.684046   14.203532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301855    4.401260   16.339488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016080    2.184955   16.330539    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726051    4.417939   16.276831    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447023    2.184746   16.298427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732802    5.919766   14.193931    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019374    8.138542   14.196827    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300288    5.901985   14.205234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581356    8.144862   14.188009    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586369    6.640049   16.281271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295771    8.854616   16.312878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017103    6.635647   16.312734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303126    1.460813   14.204721    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583039    3.686284   14.190340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160962    4.415404   16.271566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572937    2.199382   16.350245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161315    5.914989   14.187848    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445223    8.139643   14.184784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724928    8.863432   16.278564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441003    6.638542   16.301124    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155289    8.864063   16.270122    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317485    1.760767   19.542565    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279934    2.604220   17.977791    ( 0.0000,  0.0000,  0.0000)
  50 H      6.546596    2.460392   19.879367    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027547    4.614488   19.657154    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191237    4.508708   18.577524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757433    4.006517   19.625383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386198    4.920191   18.517869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.762058    1.506630   20.271765    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685249    3.093810   20.299156    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356791    6.186039   19.669614    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356267    7.077657   18.558959    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101384    6.831028   20.108650    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030792    9.013724   19.664661    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188949    8.945766   18.572589    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792729    8.469620   19.694340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385301    9.326501   18.521722    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665428    5.900017   20.069548    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602599    7.621450   20.080031    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475690    2.603245   19.383780    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040434    4.561043   19.576362    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340906    0.401906   19.535222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228840    2.315960   20.632034    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488699    7.027027   19.564802    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041363    8.915459   19.574685    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324932    4.845391   19.528706    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105731    6.769644   20.460197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:45  -4.86   +inf  -269.537636    3             
iter:   2  12:05:49  -5.83  -3.79  -269.537059    3             
iter:   3  12:06:54  -6.41  -3.91  -269.536854    2             
iter:   4  12:07:59  -5.93  -4.09  -269.536665    3             
iter:   5  12:09:03  -6.12  -4.24  -269.536723    2             
iter:   6  12:10:08  -6.78  -4.45  -269.536676    2             
iter:   7  12:11:13  -6.05  -4.54  -269.536668    2             
iter:   8  12:12:18  -7.93  -4.70  -269.536657    2             

Converged after 8 iterations.

Dipole moment: (46.342457, -6.411350, 0.433460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.928262
Potential:     +462.950735
External:        +0.000000
XC:            -125.258425
Entropy (-ST):   -0.523075
Local:          +10.960833
--------------------------
Free energy:   -269.798194
Extrapolated:  -269.536657

Fermi level: -1.96637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.25006    0.23616
  0   296     -2.21162    0.23019
  0   297     -2.06014    0.17966
  0   298     -1.69551    0.01562

  1   295     -2.29163    0.24069
  1   296     -2.26602    0.23810
  1   297     -2.16468    0.21975
  1   298     -2.06168    0.18043



Forces in eV/Ang:
  0 Cu    0.00313   -0.00653    0.02833
  1 Cu    0.00387   -0.00089    0.04702
  2 Cu    0.00351    0.00191    0.04525
  3 Cu   -0.00239    0.00084    0.04549
  4 Cu    0.01146   -0.01188   -0.02632
  5 Cu   -0.00030    0.00433   -0.00719
  6 Cu   -0.01631   -0.02161   -0.02965
  7 Cu    0.00113   -0.01351   -0.01805
  8 Cu    0.00263   -0.00060   -0.00234
  9 Cu    0.00043   -0.00024    0.00178
 10 Cu   -0.00013   -0.00185   -0.00026
 11 Cu   -0.00076    0.00056   -0.00192
 12 Cu    0.00113   -0.00296   -0.00070
 13 Cu    0.00227   -0.00028   -0.00431
 14 Cu    0.00101   -0.00051    0.00008
 15 Cu    0.00134   -0.00169    0.00002
 16 Cu   -0.00383    0.00113    0.05173
 17 Cu    0.00087    0.00011    0.03397
 18 Cu    0.00248    0.00922    0.02946
 19 Cu   -0.00935    0.00051    0.04484
 20 Cu   -0.01090   -0.03154   -0.01365
 21 Cu    0.00209   -0.01821   -0.01046
 22 Cu   -0.01351   -0.00319   -0.04908
 23 Cu    0.00035    0.00063    0.00367
 24 Cu   -0.00092   -0.00152    0.00165
 25 Cu   -0.00069    0.00148    0.00161
 26 Cu    0.00163    0.00034    0.00144
 27 Cu    0.00012   -0.00038   -0.00115
 28 Cu   -0.00037    0.00033   -0.00052
 29 Cu    0.00057    0.00010    0.00165
 30 Cu   -0.00470    0.00127    0.05064
 31 Cu   -0.00021   -0.00165    0.03960
 32 Cu   -0.00475   -0.00269   -0.04468
 33 Cu   -0.00125   -0.01617   -0.06536
 34 Cu   -0.00038   -0.00199   -0.00501
 35 Cu    0.00132    0.00161   -0.00619
 36 Cu    0.00007   -0.00172    0.00111
 37 Cu   -0.00058    0.00229   -0.00099
 38 Cu    0.00331    0.00247    0.04508
 39 Cu    0.00982    0.00029    0.04846
 40 Cu   -0.00822   -0.00834   -0.04935
 41 Cu    0.01083   -0.01071   -0.04067
 42 Cu    0.00711   -0.00963   -0.03442
 43 Cu    0.00155   -0.00102    0.00185
 44 Cu    0.00181   -0.00236    0.00239
 45 Cu    0.00194    0.00020    0.00411
 46 Cu    0.00126   -0.00119    0.00026
 47 Cu    0.00142   -0.00066   -0.00169
 48 H    -0.03477    0.04769    0.00067
 49 H    -0.00924    0.01030   -0.03845
 50 H    -0.00760    0.00058    0.01121
 51 H    -0.00383   -0.00267    0.00283
 52 H     0.00693   -0.02343    0.00268
 53 H     0.00124   -0.00229   -0.00933
 54 H     0.00076    0.00732    0.00070
 55 H    -0.00593   -0.02911   -0.01668
 56 H     0.04925   -0.04372    0.00425
 57 H     0.00034   -0.00017   -0.00096
 58 H    -0.00182   -0.00007    0.00131
 59 H    -0.00288   -0.00277   -0.00335
 60 H    -0.00183   -0.00316    0.00247
 61 H     0.00312    0.00815    0.03236
 62 H     0.00274    0.00819    0.00151
 63 H     0.00948   -0.00819   -0.01247
 64 H    -0.00187   -0.00054   -0.00083
 65 H    -0.00399    0.00120   -0.00316
 66 O     0.05482   -0.03226    0.00294
 67 O     0.00845   -0.01754    0.01364
 68 O    -0.00762    0.00072    0.00642
 69 O    -0.00607    0.05512   -0.00169
 70 O     0.00110    0.00071   -0.00141
 71 O     0.00140   -0.00093   -0.02572
 72 O    -0.00205   -0.00347    0.00105
 73 O    -0.00293   -0.01449   -0.00479

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153466    1.470311   14.199184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444508    3.684199   14.186834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737272    1.468297   14.200504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022546    3.683950   14.203545    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302042    4.401244   16.339353    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016256    2.184971   16.330848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726309    4.417663   16.277194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447250    2.184775   16.298635    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732918    5.919774   14.194157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019458    8.138379   14.196811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300361    5.902070   14.205292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581518    8.144730   14.187966    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586696    6.640019   16.281453    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295901    8.854427   16.313133    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017355    6.635633   16.312876    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303006    1.460500   14.204691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583211    3.686513   14.190348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161222    4.415308   16.271439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573188    2.199271   16.348020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161469    5.915026   14.187754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445341    8.139721   14.184820    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725250    8.863478   16.278837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441267    6.638413   16.300825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155459    8.863957   16.270091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315369    1.762465   19.540682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279703    2.605152   17.977302    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544986    2.459567   19.878612    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027041    4.612684   19.656598    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192052    4.504258   18.578197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757746    4.006671   19.622735    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387518    4.922006   18.516828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.765604    1.505158   20.271192    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690120    3.091597   20.298791    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357203    6.186083   19.669382    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356038    7.077810   18.559177    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101424    6.830492   20.107983    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030788    9.014736   19.664684    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189533    8.947622   18.573908    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792354    8.470783   19.694205    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386080    9.324953   18.519860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665427    5.899533   20.068751    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602252    7.620957   20.078838    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476054    2.602231   19.380895    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040398    4.557343   19.577286    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340411    0.402575   19.534385    ( 0.0000,  0.0000,  0.0000)
  69 O      5.232238    2.316755   20.632112    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488680    7.027035   19.565171    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041658    8.916044   19.574162    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325260    4.845407   19.527788    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105452    6.768713   20.459073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:27  -4.58   +inf  -269.538519    3             
iter:   2  12:17:31  -5.69  -3.75  -269.537867    2             
iter:   3  12:18:36  -6.26  -3.79  -269.537387    2             
iter:   4  12:19:41  -4.82  -4.00  -269.537569    2             
iter:   5  12:20:45  -5.70  -4.06  -269.536912    2             
iter:   6  12:21:50  -5.63  -4.33  -269.536968    2             
iter:   7  12:22:55  -6.77  -4.45  -269.536868    2             
iter:   8  12:24:00  -6.86  -4.62  -269.536846    2             
iter:   9  12:25:04  -7.63  -4.71  -269.536863    2             

Converged after 9 iterations.

Dipole moment: (46.318186, -6.495325, 0.436128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.951105
Potential:     +462.976197
External:        +0.000000
XC:            -125.271287
Entropy (-ST):   -0.523038
Local:          +10.970851
--------------------------
Free energy:   -269.798382
Extrapolated:  -269.536863

Fermi level: -1.96380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24751    0.23616
  0   296     -2.20928    0.23023
  0   297     -2.05768    0.17972
  0   298     -1.69292    0.01561

  1   295     -2.28919    0.24070
  1   296     -2.26338    0.23810
  1   297     -2.16229    0.21980
  1   298     -2.05930    0.18053



Forces in eV/Ang:
  0 Cu    0.00305   -0.00636    0.03016
  1 Cu    0.00369   -0.00056    0.04716
  2 Cu    0.00379    0.00171    0.04685
  3 Cu   -0.00225    0.00126    0.04601
  4 Cu    0.01175   -0.01201   -0.02623
  5 Cu    0.00046    0.00340   -0.00756
  6 Cu   -0.01661   -0.02154   -0.02736
  7 Cu    0.00059   -0.01422   -0.01727
  8 Cu    0.00143   -0.00068   -0.00072
  9 Cu   -0.00034   -0.00086    0.00366
 10 Cu    0.00039   -0.00068    0.00069
 11 Cu    0.00053    0.00060   -0.00131
 12 Cu    0.00205   -0.00498    0.00308
 13 Cu    0.00346   -0.00073   -0.00302
 14 Cu    0.00079   -0.00022    0.00376
 15 Cu    0.00115   -0.00277    0.00138
 16 Cu   -0.00368    0.00107    0.05179
 17 Cu    0.00118   -0.00019    0.03616
 18 Cu    0.00206    0.00901    0.03083
 19 Cu   -0.00960    0.00033    0.04701
 20 Cu   -0.01071   -0.03177   -0.01330
 21 Cu    0.00179   -0.01754   -0.00941
 22 Cu   -0.01347   -0.00216   -0.04835
 23 Cu    0.00133   -0.00032    0.00231
 24 Cu   -0.00021   -0.00092    0.00220
 25 Cu   -0.00042    0.00063    0.00157
 26 Cu    0.00111    0.00127    0.00212
 27 Cu   -0.00055   -0.00022    0.00161
 28 Cu    0.00118    0.00155    0.00035
 29 Cu    0.00143   -0.00019    0.00345
 30 Cu   -0.00491    0.00131    0.05171
 31 Cu   -0.00018   -0.00116    0.03914
 32 Cu   -0.00471   -0.00352   -0.04370
 33 Cu   -0.00073   -0.01577   -0.06469
 34 Cu    0.00017   -0.00129   -0.00552
 35 Cu    0.00039    0.00078   -0.00713
 36 Cu   -0.00032   -0.00241    0.00410
 37 Cu   -0.00245    0.00384    0.00954
 38 Cu    0.00357    0.00249    0.04550
 39 Cu    0.00971   -0.00014    0.05083
 40 Cu   -0.00790   -0.00862   -0.04958
 41 Cu    0.01059   -0.01118   -0.04036
 42 Cu    0.00762   -0.00860   -0.03476
 43 Cu    0.00069   -0.00121    0.00191
 44 Cu    0.00165   -0.00243    0.00206
 45 Cu    0.00050    0.00061    0.00032
 46 Cu    0.00060   -0.00040    0.00452
 47 Cu    0.00145    0.00051    0.00241
 48 H     0.03155   -0.04191    0.00890
 49 H    -0.00664    0.00737   -0.02463
 50 H     0.02883    0.01149   -0.00780
 51 H     0.01293   -0.00565    0.00329
 52 H     0.00312   -0.02013    0.01691
 53 H    -0.00138   -0.00766   -0.00906
 54 H    -0.00115    0.00510    0.00869
 55 H     0.02179    0.02675    0.00941
 56 H    -0.02054    0.04811   -0.03035
 57 H    -0.00373    0.00395   -0.00037
 58 H    -0.00056    0.00047    0.00564
 59 H    -0.00138   -0.00464   -0.00453
 60 H     0.00489   -0.00476   -0.00019
 61 H     0.01105    0.00841   -0.02796
 62 H     0.00075   -0.00077    0.00298
 63 H     0.00593   -0.00611    0.02173
 64 H    -0.00535   -0.01164   -0.00443
 65 H     0.00181   -0.00850    0.00134
 66 O    -0.06091    0.06199    0.00659
 67 O    -0.00730   -0.00405   -0.01412
 68 O     0.01449   -0.00753   -0.02886
 69 O     0.03640   -0.10858    0.00490
 70 O     0.00021   -0.00526   -0.00991
 71 O    -0.01178    0.00128    0.04621
 72 O     0.00134    0.00530   -0.00936
 73 O    -0.00711    0.01180   -0.00190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153963    1.470187   14.198770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444851    3.684202   14.186874    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737386    1.468073   14.200621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022623    3.683893   14.203481    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302283    4.401052   16.339280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016596    2.184976   16.330985    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726600    4.417378   16.277811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447482    2.184672   16.298970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733099    5.919766   14.194522    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019528    8.138173   14.196929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300406    5.902228   14.205409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581739    8.144664   14.188051    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586988    6.639994   16.281765    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296089    8.854369   16.313470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017668    6.635649   16.313230    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302879    1.460118   14.204374    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583398    3.686796   14.190000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161428    4.415090   16.271579    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573293    2.199377   16.346182    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161661    5.915008   14.187765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445541    8.139677   14.184993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725591    8.863580   16.279182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441549    6.638267   16.300800    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155690    8.863911   16.270255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314911    1.761758   19.538960    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279589    2.606040   17.977264    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544231    2.459134   19.877244    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027261    4.610487   19.656213    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193051    4.498673   18.579728    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758076    4.006515   19.619518    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388818    4.924144   18.516188    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770528    1.505050   20.270898    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694156    3.091970   20.296614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357389    6.186379   19.669118    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355765    7.078008   18.559648    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101430    6.829714   20.107000    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031082    9.015556   19.664705    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190706    8.949953   18.573736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791968    8.471942   19.694204    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387224    9.323048   18.519088    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665167    5.898444   20.067693    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602012    7.619994   20.077692    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472951    2.604173   19.377710    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040021    4.553250   19.577489    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340581    0.402930   19.532026    ( 0.0000,  0.0000,  0.0000)
  69 O      5.237962    2.311866   20.632056    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488634    7.026787   19.565015    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041368    8.916798   19.576088    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325692    4.845718   19.526366    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104813    6.768390   20.457822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:43  -4.40   +inf  -269.542229    3             
iter:   2  12:29:48  -4.69  -3.30  -269.541270    3             
iter:   3  12:30:53  -5.58  -3.37  -269.537323    2             
iter:   4  12:31:57  -5.39  -3.92  -269.537033    3             
iter:   5  12:33:02  -6.28  -4.06  -269.536967    3             
iter:   6  12:34:07  -6.28  -4.14  -269.536873    2             
iter:   7  12:35:12  -6.58  -4.43  -269.536807    2             
iter:   8  12:36:17  -7.53  -4.51  -269.536805    2             

Converged after 8 iterations.

Dipole moment: (46.279682, -6.617652, 0.441147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.906828
Potential:     +462.923257
External:        +0.000000
XC:            -125.258391
Entropy (-ST):   -0.523098
Local:          +10.966706
--------------------------
Free energy:   -269.798354
Extrapolated:  -269.536805

Fermi level: -1.96085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24466    0.23617
  0   296     -2.20668    0.23029
  0   297     -2.05506    0.17988
  0   298     -1.68955    0.01555

  1   295     -2.28634    0.24071
  1   296     -2.26041    0.23809
  1   297     -2.15910    0.21974
  1   298     -2.05630    0.18051



Forces in eV/Ang:
  0 Cu    0.00253   -0.00706    0.02712
  1 Cu    0.00321   -0.00047    0.04485
  2 Cu    0.00402    0.00085    0.04382
  3 Cu   -0.00213    0.00120    0.04325
  4 Cu    0.01160   -0.01220   -0.02877
  5 Cu    0.00087    0.00285   -0.01057
  6 Cu   -0.01632   -0.02146   -0.03088
  7 Cu    0.00018   -0.01481   -0.02038
  8 Cu    0.00009   -0.00019   -0.00071
  9 Cu   -0.00138   -0.00100    0.00334
 10 Cu   -0.00015    0.00033   -0.00175
 11 Cu    0.00055    0.00057   -0.00155
 12 Cu    0.00197   -0.00179   -0.00284
 13 Cu    0.00216    0.00045   -0.00769
 14 Cu    0.00023    0.00161   -0.00490
 15 Cu    0.00006   -0.00088   -0.00508
 16 Cu   -0.00354    0.00200    0.04929
 17 Cu    0.00154   -0.00035    0.03267
 18 Cu    0.00175    0.00961    0.02755
 19 Cu   -0.00955    0.00011    0.04371
 20 Cu   -0.01031   -0.03182   -0.01586
 21 Cu    0.00180   -0.01719   -0.01215
 22 Cu   -0.01332   -0.00129   -0.05176
 23 Cu    0.00070   -0.00113    0.00005
 24 Cu    0.00013   -0.00046   -0.00004
 25 Cu    0.00105    0.00010    0.00074
 26 Cu    0.00100    0.00113    0.00134
 27 Cu    0.00088   -0.00138   -0.00563
 28 Cu    0.00297    0.00047   -0.00431
 29 Cu    0.00184   -0.00255    0.00024
 30 Cu   -0.00462    0.00053    0.04912
 31 Cu    0.00018   -0.00105    0.03685
 32 Cu   -0.00438   -0.00401   -0.04667
 33 Cu   -0.00040   -0.01537   -0.06799
 34 Cu    0.00193    0.00020   -0.00636
 35 Cu    0.00063   -0.00029   -0.00701
 36 Cu   -0.00026    0.00001   -0.00256
 37 Cu    0.00093    0.00160    0.00186
 38 Cu    0.00373    0.00341    0.04250
 39 Cu    0.00931   -0.00030    0.04725
 40 Cu   -0.00782   -0.00860   -0.05197
 41 Cu    0.01052   -0.01130   -0.04330
 42 Cu    0.00774   -0.00853   -0.03739
 43 Cu   -0.00004   -0.00076    0.00198
 44 Cu    0.00095   -0.00266    0.00021
 45 Cu   -0.00021   -0.00101    0.00319
 46 Cu   -0.00186   -0.00145    0.00124
 47 Cu   -0.00036   -0.00158   -0.01022
 48 H    -0.02421    0.05621   -0.01730
 49 H    -0.00851    0.00715   -0.01024
 50 H    -0.01141    0.00674    0.00894
 51 H    -0.00846   -0.01118    0.00573
 52 H     0.00728   -0.02459   -0.02194
 53 H     0.00307    0.00361   -0.00952
 54 H    -0.00016    0.00624   -0.01364
 55 H    -0.03941   -0.08555   -0.03349
 56 H     0.08389   -0.10642    0.04230
 57 H     0.00021   -0.00458    0.00031
 58 H    -0.00291    0.00089   -0.01605
 59 H    -0.00782   -0.00325   -0.00243
 60 H    -0.01126   -0.00245    0.00423
 61 H    -0.00232    0.00530    0.04805
 62 H     0.00208    0.00089    0.00022
 63 H     0.00755   -0.00321   -0.03414
 64 H     0.00293    0.00452    0.00409
 65 H    -0.00913    0.00765   -0.00332
 66 O     0.08029   -0.05261    0.02079
 67 O     0.02693   -0.02161    0.03904
 68 O    -0.00999    0.00914    0.04427
 69 O    -0.02322    0.19771   -0.01726
 70 O    -0.00654    0.00520    0.01777
 71 O     0.01771   -0.00794   -0.05510
 72 O    -0.00416   -0.00939    0.02007
 73 O     0.00380   -0.03114   -0.00514

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153967    1.470184   14.198758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444836    3.684192   14.186911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737381    1.468077   14.200603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022626    3.683900   14.203463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302297    4.401044   16.339236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016617    2.184985   16.330900    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726601    4.417396   16.277766    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447475    2.184664   16.298922    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733106    5.919754   14.194525    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019529    8.138169   14.196931    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300417    5.902234   14.205414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581749    8.144676   14.188067    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639981   16.281711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296120    8.854380   16.313431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017686    6.635626   16.313236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302898    1.460120   14.204307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583404    3.686795   14.189927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161420    4.415090   16.271558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573301    2.199397   16.346188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161660    5.915000   14.187787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445550    8.139649   14.184998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725588    8.863572   16.279223    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441528    6.638252   16.300818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155684    8.863898   16.270154    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314651    1.762335   19.538738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279557    2.606062   17.977375    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544026    2.459181   19.877317    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027177    4.610357   19.656275    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193132    4.498403   18.579489    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758120    4.006565   19.619406    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388820    4.924216   18.516035    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770134    1.504129   20.270514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695084    3.090837   20.297042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357388    6.186336   19.669120    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355732    7.078020   18.559470    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101351    6.829680   20.106965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030966    9.015536   19.664752    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190682    8.950013   18.574248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791984    8.471956   19.694203    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387311    9.323010   18.518716    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665202    5.898493   20.067734    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601915    7.620074   20.077654    ( 0.0000,  0.0000,  0.0000)
  66 O      7.473778    2.603570   19.377853    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040315    4.552998   19.577909    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340462    0.403038   19.532500    ( 0.0000,  0.0000,  0.0000)
  69 O      5.237762    2.313988   20.631827    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488559    7.026846   19.565205    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041562    8.916726   19.575500    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325652    4.845620   19.526581    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104856    6.768055   20.457764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:01  -4.95   +inf  -269.541542    2             
iter:   2  12:43:06  -4.92  -3.42  -269.539868    2             
iter:   3  12:44:10  -5.69  -3.53  -269.537726    2             
iter:   4  12:45:15  -5.70  -4.09  -269.537417    2             
iter:   5  12:46:20  -6.44  -4.35  -269.537412    3             
iter:   6  12:47:24  -6.61  -4.32  -269.537399    2             
iter:   7  12:48:29  -6.47  -4.68  -269.537435    2             
iter:   8  12:49:34  -8.07  -4.81  -269.537433    2             

Converged after 8 iterations.

Dipole moment: (46.283745, -6.611286, 0.439357) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.123380
Potential:     +463.120094
External:        +0.000000
XC:            -125.238888
Entropy (-ST):   -0.522990
Local:          +10.966235
--------------------------
Free energy:   -269.798928
Extrapolated:  -269.537433

Fermi level: -1.96126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24495    0.23616
  0   296     -2.20705    0.23028
  0   297     -2.05537    0.17983
  0   298     -1.69028    0.01560

  1   295     -2.28676    0.24071
  1   296     -2.26076    0.23809
  1   297     -2.15984    0.21983
  1   298     -2.05690    0.18060



Forces in eV/Ang:
  0 Cu    0.00315   -0.00543    0.03025
  1 Cu    0.00399   -0.00072    0.04643
  2 Cu    0.00350    0.00251    0.04682
  3 Cu   -0.00238    0.00109    0.04572
  4 Cu    0.01164   -0.01263   -0.02623
  5 Cu    0.00107    0.00329   -0.00822
  6 Cu   -0.01686   -0.02207   -0.02779
  7 Cu    0.00010   -0.01438   -0.01776
  8 Cu    0.00021   -0.00012    0.00005
  9 Cu   -0.00079   -0.00165    0.00357
 10 Cu    0.00065    0.00030    0.00009
 11 Cu    0.00103   -0.00018   -0.00083
 12 Cu    0.00118   -0.00317    0.00200
 13 Cu    0.00158   -0.00076   -0.00334
 14 Cu    0.00052    0.00002    0.00403
 15 Cu    0.00140   -0.00269    0.00074
 16 Cu   -0.00351    0.00013    0.05108
 17 Cu    0.00110    0.00012    0.03621
 18 Cu    0.00210    0.00805    0.03109
 19 Cu   -0.00928    0.00056    0.04731
 20 Cu   -0.01053   -0.03122   -0.01321
 21 Cu    0.00142   -0.01760   -0.00871
 22 Cu   -0.01333   -0.00167   -0.04849
 23 Cu    0.00138   -0.00128    0.00087
 24 Cu    0.00018    0.00018    0.00171
 25 Cu   -0.00002   -0.00033    0.00104
 26 Cu    0.00075    0.00225    0.00159
 27 Cu   -0.00026    0.00009    0.00370
 28 Cu    0.00183    0.00098    0.00009
 29 Cu    0.00134   -0.00079    0.00367
 30 Cu   -0.00472    0.00210    0.05128
 31 Cu   -0.00035   -0.00140    0.03813
 32 Cu   -0.00444   -0.00366   -0.04437
 33 Cu    0.00011   -0.01604   -0.06510
 34 Cu    0.00131    0.00020   -0.00488
 35 Cu    0.00024   -0.00122   -0.00623
 36 Cu    0.00119   -0.00126    0.00379
 37 Cu    0.00004    0.00169    0.00917
 38 Cu    0.00334    0.00161    0.04521
 39 Cu    0.00948    0.00006    0.05124
 40 Cu   -0.00762   -0.00821   -0.04946
 41 Cu    0.01056   -0.01105   -0.03987
 42 Cu    0.00818   -0.00883   -0.03417
 43 Cu    0.00070   -0.00142    0.00141
 44 Cu    0.00163   -0.00180    0.00095
 45 Cu   -0.00028    0.00001    0.00166
 46 Cu    0.00037   -0.00041    0.00758
 47 Cu    0.00190    0.00029    0.00292
 48 H     0.00329    0.01591   -0.00855
 49 H    -0.00747    0.00621   -0.00344
 50 H     0.00213    0.00959    0.00327
 51 H     0.00613   -0.00855    0.00363
 52 H     0.00167   -0.01400   -0.00009
 53 H    -0.00068   -0.00159   -0.00549
 54 H    -0.00189    0.00321    0.00014
 55 H    -0.00043   -0.00513    0.00008
 56 H     0.01227   -0.01159    0.00488
 57 H    -0.00185   -0.00157   -0.00003
 58 H    -0.00017    0.00064   -0.00413
 59 H    -0.00520   -0.00316   -0.00251
 60 H    -0.00352   -0.00457    0.00190
 61 H     0.00249    0.00313    0.01017
 62 H     0.00262   -0.00284    0.00058
 63 H     0.00313   -0.00213   -0.00395
 64 H    -0.00011   -0.00303    0.00068
 65 H    -0.00316   -0.00017    0.00084
 66 O     0.02478   -0.01336    0.00100
 67 O     0.00722   -0.01030   -0.00105
 68 O     0.00476   -0.00448    0.00872
 69 O     0.00674    0.01171   -0.01712
 70 O    -0.00545    0.00318   -0.00148
 71 O     0.01243    0.00027   -0.01001
 72 O     0.00145    0.00063   -0.00128
 73 O    -0.00022   -0.00565   -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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153974    1.470178   14.198747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444812    3.684159   14.186999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737385    1.468084   14.200588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022644    3.683904   14.203435    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302325    4.400993   16.339223    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016658    2.184982   16.330774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726610    4.417412   16.277787    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447488    2.184618   16.298892    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733132    5.919724   14.194541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019532    8.138168   14.196958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300425    5.902235   14.205433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581770    8.144720   14.188106    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587001    6.639972   16.281718    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296175    8.854407   16.313401    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017722    6.635596   16.313297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302933    1.460125   14.204173    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583413    3.686776   14.189770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161429    4.415072   16.271598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573308    2.199439   16.346326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161670    5.914973   14.187828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445582    8.139598   14.185019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725580    8.863567   16.279287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441513    6.638232   16.300948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155706    8.863892   16.270109    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314467    1.763081   19.538400    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279437    2.606157   17.977492    ( 0.0000,  0.0000,  0.0000)
  50 H      6.543848    2.459356   19.877423    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027194    4.610109   19.656384    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193229    4.497950   18.579271    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758153    4.006590   19.619221    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388796    4.924331   18.515898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.769782    1.503224   20.270161    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696109    3.089648   20.297491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357358    6.186276   19.669120    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355700    7.078041   18.559247    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101204    6.829602   20.106893    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030812    9.015453   19.664822    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190698    8.950114   18.574859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792036    8.471928   19.694211    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387438    9.322944   18.518321    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665232    5.898493   20.067780    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601782    7.620142   20.077631    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474879    2.602818   19.377973    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040689    4.552612   19.578273    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340422    0.403073   19.533056    ( 0.0000,  0.0000,  0.0000)
  69 O      5.237698    2.316073   20.631353    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488409    7.026947   19.565354    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041923    8.916669   19.574824    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325638    4.845542   19.526754    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104892    6.767670   20.457645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:30  -5.03   +inf  -269.538679    2             
iter:   2  12:52:35  -5.27  -3.57  -269.538378    2             
iter:   3  12:53:40  -6.04  -3.68  -269.537194    2             
iter:   4  12:54:44  -5.16  -4.14  -269.537456    2             
iter:   5  12:55:49  -6.46  -4.32  -269.537142    2             
iter:   6  12:56:54  -6.09  -4.41  -269.537021    2             
iter:   7  12:57:59  -6.55  -4.66  -269.537036    2             
iter:   8  12:59:03  -7.80  -4.81  -269.537024    2             

Converged after 8 iterations.

Dipole moment: (46.289295, -6.611404, 0.441197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.836656
Potential:     +462.866214
External:        +0.000000
XC:            -125.271916
Entropy (-ST):   -0.523060
Local:          +10.966865
--------------------------
Free energy:   -269.798555
Extrapolated:  -269.537024

Fermi level: -1.96030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24393    0.23615
  0   296     -2.20612    0.23029
  0   297     -2.05449    0.17987
  0   298     -1.68911    0.01557

  1   295     -2.28578    0.24071
  1   296     -2.25983    0.23809
  1   297     -2.15869    0.21977
  1   298     -2.05581    0.18053



Forces in eV/Ang:
  0 Cu    0.00242   -0.00705    0.02898
  1 Cu    0.00297   -0.00061    0.04735
  2 Cu    0.00432    0.00101    0.04570
  3 Cu   -0.00209    0.00103    0.04556
  4 Cu    0.01145   -0.01272   -0.02758
  5 Cu    0.00086    0.00326   -0.00904
  6 Cu   -0.01639   -0.02186   -0.03046
  7 Cu    0.00008   -0.01453   -0.01911
  8 Cu    0.00047   -0.00014   -0.00202
  9 Cu   -0.00077   -0.00174    0.00154
 10 Cu    0.00029   -0.00040   -0.00165
 11 Cu    0.00036   -0.00029   -0.00211
 12 Cu    0.00201   -0.00400   -0.00046
 13 Cu    0.00255   -0.00027   -0.00615
 14 Cu    0.00089   -0.00069   -0.00108
 15 Cu    0.00167   -0.00236   -0.00443
 16 Cu   -0.00363    0.00202    0.05173
 17 Cu    0.00170   -0.00037    0.03446
 18 Cu    0.00168    0.00968    0.02915
 19 Cu   -0.00987    0.00019    0.04521
 20 Cu   -0.01021   -0.03142   -0.01447
 21 Cu    0.00202   -0.01761   -0.01138
 22 Cu   -0.01325   -0.00148   -0.05095
 23 Cu    0.00072   -0.00061    0.00010
 24 Cu   -0.00002    0.00045    0.00027
 25 Cu    0.00108    0.00025   -0.00023
 26 Cu    0.00101    0.00122   -0.00054
 27 Cu   -0.00011   -0.00062   -0.00206
 28 Cu    0.00119    0.00116   -0.00483
 29 Cu    0.00179   -0.00080   -0.00175
 30 Cu   -0.00480    0.00071    0.05137
 31 Cu    0.00038   -0.00116    0.03954
 32 Cu   -0.00420   -0.00377   -0.04559
 33 Cu   -0.00017   -0.01588   -0.06689
 34 Cu    0.00150   -0.00002   -0.00586
 35 Cu    0.00090   -0.00105   -0.00662
 36 Cu   -0.00008   -0.00127   -0.00096
 37 Cu   -0.00102    0.00212    0.00427
 38 Cu    0.00389    0.00339    0.04462
 39 Cu    0.00948   -0.00021    0.04843
 40 Cu   -0.00794   -0.00821   -0.05071
 41 Cu    0.01061   -0.01068   -0.04191
 42 Cu    0.00755   -0.00915   -0.03613
 43 Cu    0.00016   -0.00049    0.00025
 44 Cu    0.00140   -0.00164   -0.00049
 45 Cu   -0.00034    0.00025   -0.00498
 46 Cu   -0.00006   -0.00071    0.00147
 47 Cu    0.00225    0.00047   -0.00188
 48 H     0.03673   -0.03723    0.00244
 49 H    -0.00525    0.00504   -0.00753
 50 H     0.02117    0.01277   -0.00385
 51 H     0.01948   -0.00930    0.00378
 52 H    -0.00013   -0.01288    0.01927
 53 H    -0.00245   -0.00642   -0.00417
 54 H    -0.00213    0.00269    0.01052
 55 H     0.04241    0.07249    0.03214
 56 H    -0.05793    0.08810   -0.03821
 57 H    -0.00515    0.00276    0.00036
 58 H     0.00090    0.00046    0.00673
 59 H    -0.00079   -0.00451   -0.00418
 60 H     0.01003   -0.00533   -0.00139
 61 H     0.00944    0.00467   -0.03555
 62 H     0.00124   -0.00575    0.00277
 63 H     0.00182   -0.00169    0.02736
 64 H    -0.00408   -0.01382   -0.00403
 65 H     0.00347   -0.01067    0.00370
 66 O    -0.03738    0.04390    0.00929
 67 O    -0.00931   -0.00640   -0.02301
 68 O     0.01618   -0.00842   -0.02337
 69 O     0.03854   -0.18057   -0.00573
 70 O    -0.00215   -0.00219   -0.01123
 71 O    -0.00971    0.00491    0.04747
 72 O     0.00371    0.00694   -0.01166
 73 O    -0.00686    0.01644   -0.00086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153976    1.470177   14.198741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444810    3.684155   14.187003    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737385    1.468083   14.200583    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022644    3.683904   14.203429    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302329    4.400984   16.339219    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016664    2.184982   16.330757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726612    4.417411   16.277785    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447491    2.184612   16.298881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733134    5.919723   14.194541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019532    8.138170   14.196959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300428    5.902237   14.205432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581773    8.144723   14.188105    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587000    6.639970   16.281714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296178    8.854411   16.313389    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017726    6.635595   16.313293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302937    1.460125   14.204158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583415    3.686773   14.189753    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161428    4.415069   16.271597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573305    2.199445   16.346335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161671    5.914972   14.187828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445586    8.139593   14.185018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725579    8.863568   16.279275    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441513    6.638231   16.300952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155712    8.863894   16.270105    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314565    1.762977   19.538400    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279433    2.606161   17.977511    ( 0.0000,  0.0000,  0.0000)
  50 H      6.543890    2.459386   19.877409    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027247    4.610082   19.656394    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193230    4.497914   18.579321    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758148    4.006575   19.619208    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388791    4.924339   18.515925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.769901    1.503418   20.270243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695959    3.089886   20.297384    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357344    6.186284   19.669121    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355702    7.078043   18.559264    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101203    6.829590   20.106880    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030840    9.015440   19.664819    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190723    8.950127   18.574763    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792038    8.471914   19.694218    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387444    9.322939   18.518393    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665221    5.898456   20.067768    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601792    7.620113   20.077641    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474772    2.602929   19.377984    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040665    4.552591   19.578211    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340463    0.403052   19.532993    ( 0.0000,  0.0000,  0.0000)
  69 O      5.237810    2.315589   20.631330    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488402    7.026941   19.565323    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041897    8.916685   19.574952    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325649    4.845561   19.526723    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104874    6.767714   20.457642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:01:00  -5.05   +inf  -269.539419    3             
iter:   2  13:02:04  -5.26  -3.63  -269.538394    2             
iter:   3  13:03:09  -6.01  -3.74  -269.537417    2             
iter:   4  13:04:14  -5.75  -4.44  -269.537213    2             
iter:   5  13:05:19  -6.91  -4.89  -269.537194    2             
iter:   6  13:06:23  -7.62  -4.99  -269.537181    2             

Converged after 6 iterations.

Dipole moment: (46.288762, -6.613488, 0.440744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.861734
Potential:     +462.889763
External:        +0.000000
XC:            -125.268344
Entropy (-ST):   -0.523070
Local:          +10.964669
--------------------------
Free energy:   -269.798716
Extrapolated:  -269.537181

Fermi level: -1.96068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24444    0.23617
  0   296     -2.20650    0.23029
  0   297     -2.05485    0.17986
  0   298     -1.68948    0.01557

  1   295     -2.28621    0.24072
  1   296     -2.26021    0.23809
  1   297     -2.15913    0.21979
  1   298     -2.05619    0.18054



Forces in eV/Ang:
  0 Cu    0.00302   -0.00574    0.02842
  1 Cu    0.00360   -0.00072    0.04567
  2 Cu    0.00368    0.00226    0.04499
  3 Cu   -0.00211    0.00102    0.04431
  4 Cu    0.01178   -0.01246   -0.02751
  5 Cu    0.00113    0.00329   -0.00936
  6 Cu   -0.01687   -0.02182   -0.03036
  7 Cu    0.00018   -0.01442   -0.01948
  8 Cu    0.00049   -0.00018   -0.00018
  9 Cu   -0.00024   -0.00104    0.00305
 10 Cu    0.00052   -0.00027   -0.00021
 11 Cu    0.00025    0.00039   -0.00099
 12 Cu    0.00126   -0.00265   -0.00032
 13 Cu    0.00136   -0.00087   -0.00399
 14 Cu    0.00065    0.00004   -0.00194
 15 Cu    0.00184   -0.00216   -0.00231
 16 Cu   -0.00369    0.00057    0.05056
 17 Cu    0.00117   -0.00006    0.03442
 18 Cu    0.00215    0.00836    0.02920
 19 Cu   -0.00937    0.00040    0.04543
 20 Cu   -0.01062   -0.03141   -0.01419
 21 Cu    0.00172   -0.01762   -0.01033
 22 Cu   -0.01353   -0.00160   -0.05030
 23 Cu    0.00107   -0.00089    0.00143
 24 Cu   -0.00015   -0.00034    0.00171
 25 Cu    0.00013    0.00019    0.00103
 26 Cu    0.00073    0.00094    0.00130
 27 Cu   -0.00011   -0.00040   -0.00170
 28 Cu    0.00068    0.00036   -0.00234
 29 Cu    0.00107   -0.00021    0.00014
 30 Cu   -0.00478    0.00193    0.05011
 31 Cu   -0.00022   -0.00140    0.03754
 32 Cu   -0.00455   -0.00367   -0.04603
 33 Cu   -0.00002   -0.01582   -0.06702
 34 Cu    0.00120   -0.00003   -0.00446
 35 Cu    0.00057   -0.00064   -0.00543
 36 Cu    0.00090   -0.00068   -0.00026
 37 Cu   -0.00019    0.00168    0.00645
 38 Cu    0.00351    0.00207    0.04391
 39 Cu    0.00951   -0.00003    0.04899
 40 Cu   -0.00779   -0.00830   -0.05033
 41 Cu    0.01088   -0.01107   -0.04120
 42 Cu    0.00814   -0.00911   -0.03522
 43 Cu    0.00077   -0.00069    0.00165
 44 Cu    0.00189   -0.00227    0.00132
 45 Cu    0.00040   -0.00080    0.00057
 46 Cu    0.00067   -0.00032    0.00245
 47 Cu    0.00213   -0.00045   -0.00242
 48 H     0.03168   -0.03120    0.00223
 49 H    -0.00531    0.00517   -0.00735
 50 H     0.01946    0.01209   -0.00259
 51 H     0.01632   -0.00936    0.00450
 52 H     0.00100   -0.01285    0.01555
 53 H    -0.00195   -0.00553   -0.00374
 54 H    -0.00207    0.00248    0.00897
 55 H     0.03395    0.05625    0.02584
 56 H    -0.04529    0.06835   -0.03068
 57 H    -0.00510    0.00222    0.00072
 58 H     0.00027    0.00054    0.00564
 59 H    -0.00057   -0.00419   -0.00404
 60 H     0.00893   -0.00474   -0.00111
 61 H     0.00781    0.00418   -0.02817
 62 H     0.00129   -0.00504    0.00290
 63 H     0.00229   -0.00076    0.02312
 64 H    -0.00327   -0.01235   -0.00324
 65 H     0.00295   -0.00920    0.00326
 66 O    -0.03855    0.04540    0.00582
 67 O    -0.00364   -0.01228   -0.01698
 68 O     0.01169   -0.00310   -0.02372
 69 O     0.03434   -0.16286   -0.00482
 70 O    -0.00275   -0.00269   -0.01116
 71 O    -0.01344    0.00135    0.04021
 72 O     0.00281    0.00496   -0.01040
 73 O    -0.00602    0.01327   -0.00135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153979    1.470176   14.198735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444808    3.684148   14.187016    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737387    1.468081   14.200579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022645    3.683904   14.203420    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302335    4.400970   16.339213    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016674    2.184980   16.330730    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726616    4.417409   16.277779    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447498    2.184601   16.298865    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733139    5.919718   14.194547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019531    8.138170   14.196966    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300431    5.902240   14.205433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581777    8.144729   14.188109    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586999    6.639968   16.281705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296183    8.854417   16.313373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017733    6.635594   16.313291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302943    1.460125   14.204130    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583418    3.686769   14.189721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161429    4.415064   16.271596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573301    2.199456   16.346361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161674    5.914969   14.187834    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445594    8.139583   14.185022    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725579    8.863567   16.279267    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441514    6.638228   16.300965    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155723    8.863896   16.270096    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314749    1.762784   19.538400    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279424    2.606171   17.977544    ( 0.0000,  0.0000,  0.0000)
  50 H      6.543972    2.459444   19.877385    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027345    4.610028   19.656417    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193233    4.497842   18.579413    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758140    4.006547   19.619183    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388781    4.924354   18.515975    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770114    1.503760   20.270390    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695694    3.090305   20.297192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357315    6.186300   19.669123    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355704    7.078046   18.559296    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101201    6.829567   20.106855    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030893    9.015416   19.664813    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190770    8.950152   18.574592    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792043    8.471886   19.694232    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387458    9.322931   18.518527    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665203    5.898386   20.067748    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601810    7.620059   20.077659    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474555    2.603158   19.377998    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040634    4.552532   19.578106    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340533    0.403026   19.532865    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238023    2.314667   20.631287    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488387    7.026929   19.565263    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041835    8.916705   19.575188    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325668    4.845593   19.526663    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104840    6.767793   20.457636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:06  -5.66   +inf  -269.537789    2             
iter:   2  13:11:11  -6.78  -4.25  -269.537548    2             
iter:   3  13:12:15  -6.72  -4.54  -269.537479    2             
iter:   4  13:13:20  -6.82  -4.46  -269.537412    2             
iter:   5  13:14:24  -6.53  -4.74  -269.537412    2             
iter:   6  13:15:29  -7.56  -4.77  -269.537395    2             

Converged after 6 iterations.

Dipole moment: (46.287353, -6.615623, 0.441026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.779316
Potential:     +462.814346
External:        +0.000000
XC:            -125.275583
Entropy (-ST):   -0.523083
Local:          +10.964700
--------------------------
Free energy:   -269.798937
Extrapolated:  -269.537395

Fermi level: -1.96053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24428    0.23617
  0   296     -2.20637    0.23029
  0   297     -2.05473    0.17988
  0   298     -1.68929    0.01556

  1   295     -2.28606    0.24072
  1   296     -2.26007    0.23809
  1   297     -2.15896    0.21978
  1   298     -2.05603    0.18053



Forces in eV/Ang:
  0 Cu    0.00292   -0.00593    0.02803
  1 Cu    0.00352   -0.00077    0.04563
  2 Cu    0.00370    0.00209    0.04470
  3 Cu   -0.00218    0.00097    0.04414
  4 Cu    0.01169   -0.01236   -0.02779
  5 Cu    0.00098    0.00321   -0.00970
  6 Cu   -0.01677   -0.02177   -0.03096
  7 Cu    0.00023   -0.01450   -0.01992
  8 Cu    0.00043   -0.00007   -0.00034
  9 Cu   -0.00031   -0.00100    0.00249
 10 Cu    0.00036   -0.00030   -0.00049
 11 Cu    0.00016    0.00040   -0.00128
 12 Cu    0.00135   -0.00302   -0.00105
 13 Cu    0.00140   -0.00126   -0.00408
 14 Cu    0.00076   -0.00048   -0.00367
 15 Cu    0.00178   -0.00214   -0.00305
 16 Cu   -0.00364    0.00077    0.05053
 17 Cu    0.00127   -0.00007    0.03412
 18 Cu    0.00205    0.00857    0.02886
 19 Cu   -0.00940    0.00042    0.04501
 20 Cu   -0.01052   -0.03148   -0.01457
 21 Cu    0.00174   -0.01755   -0.01072
 22 Cu   -0.01344   -0.00150   -0.05070
 23 Cu    0.00088   -0.00086    0.00088
 24 Cu   -0.00014   -0.00036    0.00136
 25 Cu    0.00035    0.00021    0.00045
 26 Cu    0.00083    0.00080    0.00068
 27 Cu   -0.00035   -0.00048   -0.00378
 28 Cu    0.00009    0.00087   -0.00298
 29 Cu    0.00106    0.00021   -0.00089
 30 Cu   -0.00470    0.00180    0.04997
 31 Cu   -0.00009   -0.00144    0.03750
 32 Cu   -0.00445   -0.00378   -0.04638
 33 Cu   -0.00004   -0.01575   -0.06736
 34 Cu    0.00144    0.00005   -0.00429
 35 Cu    0.00072   -0.00071   -0.00527
 36 Cu    0.00062   -0.00139   -0.00185
 37 Cu   -0.00014    0.00160    0.00617
 38 Cu    0.00353    0.00222    0.04364
 39 Cu    0.00943   -0.00002    0.04846
 40 Cu   -0.00780   -0.00835   -0.05065
 41 Cu    0.01081   -0.01112   -0.04170
 42 Cu    0.00803   -0.00907   -0.03552
 43 Cu    0.00075   -0.00064    0.00098
 44 Cu    0.00173   -0.00226    0.00079
 45 Cu    0.00100   -0.00044    0.00106
 46 Cu    0.00098   -0.00014    0.00061
 47 Cu    0.00204    0.00011   -0.00450
 48 H     0.02126   -0.01549   -0.00036
 49 H    -0.00561    0.00539   -0.00697
 50 H     0.01469    0.00992   -0.00042
 51 H     0.01106   -0.00946    0.00480
 52 H     0.00225   -0.01374    0.00782
 53 H    -0.00132   -0.00411   -0.00387
 54 H    -0.00193    0.00266    0.00523
 55 H     0.01569    0.02311    0.01141
 56 H    -0.01716    0.02882   -0.01356
 57 H    -0.00457    0.00132    0.00072
 58 H    -0.00029    0.00060    0.00223
 59 H    -0.00154   -0.00375   -0.00364
 60 H     0.00670   -0.00461   -0.00044
 61 H     0.00557    0.00364   -0.01319
 62 H     0.00195   -0.00345    0.00249
 63 H     0.00286   -0.00062    0.01394
 64 H    -0.00146   -0.00830   -0.00141
 65 H     0.00061   -0.00536    0.00181
 66 O    -0.01777    0.02938    0.00393
 67 O     0.00172   -0.01464   -0.00599
 68 O     0.00701   -0.00345   -0.01262
 69 O     0.02338   -0.07429   -0.00553
 70 O    -0.00252   -0.00211   -0.00578
 71 O    -0.00781   -0.00143    0.02054
 72 O     0.00159    0.00226   -0.00415
 73 O    -0.00399    0.00332   -0.00164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153985    1.470174   14.198726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444805    3.684138   14.187038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737388    1.468078   14.200573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022646    3.683907   14.203407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302344    4.400948   16.339201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016687    2.184974   16.330689    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726622    4.417406   16.277761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447510    2.184583   16.298842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733146    5.919712   14.194555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019530    8.138169   14.196977    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300435    5.902244   14.205436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581785    8.144737   14.188115    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639965   16.281685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296187    8.854427   16.313349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017743    6.635595   16.313286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302954    1.460125   14.204090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583424    3.686763   14.189674    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161431    4.415054   16.271590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573297    2.199472   16.346404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161679    5.914964   14.187843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445609    8.139565   14.185029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725583    8.863565   16.279265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441518    6.638225   16.300979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155740    8.863898   16.270073    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314995    1.762547   19.538390    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279408    2.606188   17.977597    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544083    2.459528   19.877356    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027477    4.609941   19.656455    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193245    4.497725   18.579524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758131    4.006508   19.619144    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388766    4.924380   18.516038    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770372    1.504154   20.270559    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695396    3.090794   20.296962    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357270    6.186320   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355705    7.078052   18.559331    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101194    6.829532   20.106816    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030967    9.015378   19.664805    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190833    8.950189   18.574387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792053    8.471850   19.694254    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387482    9.322921   18.518698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665181    5.898293   20.067724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601829    7.619990   20.077681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474285    2.603467   19.378007    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040613    4.552419   19.577989    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340620    0.402992   19.532703    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238313    2.313558   20.631218    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488363    7.026910   19.565186    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041751    8.916721   19.575478    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325692    4.845631   19.526594    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104795    6.767877   20.457622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:34  -5.30   +inf  -269.538451    2             
iter:   2  13:20:39  -5.89  -3.85  -269.537899    2             
iter:   3  13:21:43  -6.48  -4.04  -269.537668    2             
iter:   4  13:22:48  -5.97  -4.31  -269.537477    2             
iter:   5  13:23:53  -6.38  -4.61  -269.537495    2             
iter:   6  13:24:57  -6.91  -4.63  -269.537469    2             
iter:   7  13:26:02  -6.70  -4.89  -269.537485    2             
iter:   8  13:27:07  -7.75  -5.14  -269.537498    2             

Converged after 8 iterations.

Dipole moment: (46.287021, -6.617920, 0.440004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.066697
Potential:     +463.071330
External:        +0.000000
XC:            -125.245484
Entropy (-ST):   -0.523009
Local:          +10.964858
--------------------------
Free energy:   -269.799002
Extrapolated:  -269.537498

Fermi level: -1.96084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24452    0.23616
  0   296     -2.20662    0.23028
  0   297     -2.05496    0.17984
  0   298     -1.68982    0.01559

  1   295     -2.28635    0.24071
  1   296     -2.26034    0.23809
  1   297     -2.15941    0.21982
  1   298     -2.05645    0.18059



Forces in eV/Ang:
  0 Cu    0.00270   -0.00662    0.03006
  1 Cu    0.00360   -0.00044    0.04670
  2 Cu    0.00390    0.00130    0.04688
  3 Cu   -0.00239    0.00130    0.04597
  4 Cu    0.01115   -0.01249   -0.02642
  5 Cu    0.00086    0.00283   -0.00825
  6 Cu   -0.01670   -0.02175   -0.02835
  7 Cu   -0.00020   -0.01486   -0.01791
  8 Cu    0.00016   -0.00026   -0.00018
  9 Cu   -0.00103   -0.00139    0.00260
 10 Cu    0.00037   -0.00004   -0.00043
 11 Cu    0.00120   -0.00019   -0.00084
 12 Cu    0.00137   -0.00226    0.00070
 13 Cu    0.00091   -0.00077   -0.00250
 14 Cu    0.00055   -0.00026    0.00048
 15 Cu    0.00150   -0.00178   -0.00013
 16 Cu   -0.00343    0.00141    0.05077
 17 Cu    0.00147   -0.00021    0.03586
 18 Cu    0.00178    0.00919    0.03067
 19 Cu   -0.00957    0.00025    0.04653
 20 Cu   -0.01020   -0.03145   -0.01357
 21 Cu    0.00154   -0.01716   -0.00959
 22 Cu   -0.01298   -0.00111   -0.04921
 23 Cu    0.00086   -0.00099    0.00094
 24 Cu    0.00044    0.00014    0.00124
 25 Cu    0.00068   -0.00030    0.00094
 26 Cu    0.00106    0.00147    0.00085
 27 Cu    0.00008   -0.00058    0.00049
 28 Cu    0.00119    0.00047   -0.00051
 29 Cu    0.00131   -0.00048    0.00282
 30 Cu   -0.00468    0.00091    0.05133
 31 Cu    0.00005   -0.00105    0.03839
 32 Cu   -0.00388   -0.00413   -0.04425
 33 Cu    0.00044   -0.01586   -0.06539
 34 Cu    0.00152    0.00024   -0.00410
 35 Cu    0.00052   -0.00077   -0.00462
 36 Cu    0.00077   -0.00093    0.00139
 37 Cu    0.00040    0.00179    0.00776
 38 Cu    0.00359    0.00286    0.04489
 39 Cu    0.00940   -0.00021    0.05046
 40 Cu   -0.00759   -0.00844   -0.04977
 41 Cu    0.01027   -0.01119   -0.04072
 42 Cu    0.00779   -0.00857   -0.03485
 43 Cu    0.00039   -0.00114    0.00132
 44 Cu    0.00096   -0.00157    0.00066
 45 Cu    0.00053   -0.00045    0.00382
 46 Cu    0.00019   -0.00045    0.00481
 47 Cu    0.00157   -0.00044   -0.00107
 48 H     0.00887    0.00292   -0.00347
 49 H    -0.00627    0.00624   -0.00445
 50 H     0.00795    0.00660    0.00239
 51 H     0.00589   -0.00931    0.00436
 52 H     0.00301   -0.01431   -0.00002
 53 H    -0.00009   -0.00151   -0.00428
 54 H    -0.00147    0.00326    0.00096
 55 H    -0.00566   -0.01731   -0.00555
 56 H     0.01469   -0.01707    0.00566
 57 H    -0.00394    0.00078    0.00022
 58 H    -0.00054    0.00066   -0.00105
 59 H    -0.00239   -0.00296   -0.00343
 60 H     0.00223   -0.00439    0.00079
 61 H     0.00287    0.00294    0.00473
 62 H     0.00329   -0.00108    0.00131
 63 H     0.00348   -0.00109    0.00326
 64 H     0.00025   -0.00367    0.00023
 65 H    -0.00214   -0.00106    0.00032
 66 O     0.00235    0.01128   -0.00149
 67 O     0.00701   -0.01704    0.00132
 68 O     0.00245   -0.00325   -0.00332
 69 O     0.01282    0.01098   -0.00706
 70 O    -0.00265   -0.00100   -0.00437
 71 O    -0.00150   -0.00372   -0.00043
 72 O     0.00092    0.00042   -0.00209
 73 O    -0.00267   -0.00483   -0.00239

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153985    1.470174   14.198726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444804    3.684137   14.187040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737388    1.468078   14.200573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022647    3.683907   14.203407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302345    4.400947   16.339201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016687    2.184974   16.330688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726622    4.417406   16.277762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447511    2.184581   16.298842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733147    5.919711   14.194556    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019530    8.138169   14.196978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300435    5.902244   14.205436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581785    8.144738   14.188115    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639965   16.281685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296188    8.854427   16.313349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017743    6.635594   16.313288    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302955    1.460125   14.204087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583425    3.686763   14.189671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161431    4.415053   16.271591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573297    2.199474   16.346409    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161679    5.914964   14.187844    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445609    8.139564   14.185030    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725583    8.863565   16.279268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441518    6.638225   16.300983    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155741    8.863898   16.270073    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315000    1.762549   19.538387    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279405    2.606191   17.977599    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544087    2.459532   19.877357    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027481    4.609934   19.656458    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193247    4.497715   18.579524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758131    4.006508   19.619141    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388765    4.924382   18.516039    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770368    1.504143   20.270555    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695406    3.090782   20.296966    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357268    6.186320   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355704    7.078053   18.559330    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101192    6.829530   20.106814    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030968    9.015375   19.664806    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190835    8.950191   18.574390    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792055    8.471849   19.694255    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387484    9.322920   18.518700    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665181    5.898290   20.067724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601827    7.619989   20.077682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474286    2.603474   19.378005    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040618    4.552407   19.577990    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340621    0.402990   19.532701    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238323    2.313565   20.631213    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488361    7.026910   19.565183    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041750    8.916718   19.575478    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325692    4.845631   19.526593    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104793    6.767873   20.457621    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:02  -5.41   +inf  -269.538384    2             
iter:   2  13:30:06  -5.50  -3.76  -269.538249    2             
iter:   3  13:31:11  -6.28  -3.86  -269.537526    2             
iter:   4  13:32:15  -6.19  -4.70  -269.537479    2             
iter:   5  13:33:20  -7.55  -5.20  -269.537480    2             

Converged after 5 iterations.

Dipole moment: (46.286787, -6.617784, 0.440437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.978099
Potential:     +462.991055
External:        +0.000000
XC:            -125.254415
Entropy (-ST):   -0.523033
Local:          +10.965496
--------------------------
Free energy:   -269.798996
Extrapolated:  -269.537480

Fermi level: -1.96061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24430    0.23616
  0   296     -2.20641    0.23029
  0   297     -2.05477    0.17985
  0   298     -1.68952    0.01558

  1   295     -2.28612    0.24071
  1   296     -2.26013    0.23809
  1   297     -2.15914    0.21981
  1   298     -2.05618    0.18056



Forces in eV/Ang:
  0 Cu    0.00270   -0.00653    0.02948
  1 Cu    0.00348   -0.00055    0.04660
  2 Cu    0.00390    0.00143    0.04624
  3 Cu   -0.00229    0.00118    0.04548
  4 Cu    0.01137   -0.01247   -0.02683
  5 Cu    0.00088    0.00296   -0.00868
  6 Cu   -0.01664   -0.02176   -0.02928
  7 Cu   -0.00000   -0.01473   -0.01854
  8 Cu    0.00030   -0.00020   -0.00045
  9 Cu   -0.00072   -0.00134    0.00245
 10 Cu    0.00039   -0.00015   -0.00047
 11 Cu    0.00078   -0.00007   -0.00105
 12 Cu    0.00141   -0.00257    0.00017
 13 Cu    0.00137   -0.00042   -0.00391
 14 Cu    0.00058   -0.00023   -0.00019
 15 Cu    0.00148   -0.00185   -0.00164
 16 Cu   -0.00351    0.00135    0.05105
 17 Cu    0.00147   -0.00017    0.03529
 18 Cu    0.00180    0.00912    0.03007
 19 Cu   -0.00957    0.00030    0.04612
 20 Cu   -0.01027   -0.03146   -0.01387
 21 Cu    0.00171   -0.01732   -0.01002
 22 Cu   -0.01315   -0.00127   -0.04980
 23 Cu    0.00085   -0.00094    0.00084
 24 Cu    0.00023    0.00006    0.00112
 25 Cu    0.00061   -0.00012    0.00072
 26 Cu    0.00098    0.00125    0.00065
 27 Cu    0.00019   -0.00049   -0.00026
 28 Cu    0.00148    0.00055   -0.00198
 29 Cu    0.00139   -0.00081    0.00109
 30 Cu   -0.00467    0.00106    0.05108
 31 Cu    0.00007   -0.00121    0.03852
 32 Cu   -0.00411   -0.00397   -0.04499
 33 Cu    0.00018   -0.01581   -0.06602
 34 Cu    0.00147    0.00017   -0.00440
 35 Cu    0.00059   -0.00082   -0.00507
 36 Cu    0.00073   -0.00083    0.00055
 37 Cu    0.00017    0.00160    0.00588
 38 Cu    0.00365    0.00281    0.04468
 39 Cu    0.00939   -0.00015    0.04984
 40 Cu   -0.00771   -0.00841   -0.05010
 41 Cu    0.01048   -0.01113   -0.04102
 42 Cu    0.00779   -0.00878   -0.03510
 43 Cu    0.00049   -0.00092    0.00123
 44 Cu    0.00127   -0.00174    0.00063
 45 Cu    0.00015   -0.00037    0.00094
 46 Cu    0.00004   -0.00064    0.00375
 47 Cu    0.00164   -0.00041   -0.00165
 48 H     0.00847    0.00345   -0.00359
 49 H    -0.00621    0.00608   -0.00525
 50 H     0.00735    0.00606    0.00245
 51 H     0.00601   -0.00905    0.00400
 52 H     0.00274   -0.01393   -0.00013
 53 H    -0.00004   -0.00139   -0.00428
 54 H    -0.00133    0.00333    0.00060
 55 H    -0.00650   -0.01741   -0.00630
 56 H     0.01526   -0.01700    0.00644
 57 H    -0.00382    0.00092    0.00004
 58 H    -0.00040    0.00062   -0.00134
 59 H    -0.00246   -0.00289   -0.00335
 60 H     0.00179   -0.00436    0.00070
 61 H     0.00297    0.00284    0.00457
 62 H     0.00338   -0.00081    0.00115
 63 H     0.00325   -0.00133    0.00301
 64 H     0.00031   -0.00340    0.00029
 65 H    -0.00235   -0.00082    0.00006
 66 O     0.00819    0.00507    0.00254
 67 O     0.00681   -0.01421    0.00204
 68 O     0.00288   -0.00492    0.00053
 69 O     0.01042    0.03012   -0.00820
 70 O    -0.00255   -0.00058   -0.00290
 71 O     0.00183   -0.00224   -0.00283
 72 O     0.00056   -0.00009   -0.00086
 73 O    -0.00258   -0.00552   -0.00224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153985    1.470174   14.198726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444803    3.684135   14.187044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737389    1.468078   14.200572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022648    3.683907   14.203406    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302347    4.400944   16.339201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016689    2.184973   16.330683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726623    4.417406   16.277762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447513    2.184579   16.298841    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733148    5.919710   14.194557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019530    8.138170   14.196980    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300436    5.902244   14.205437    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581787    8.144740   14.188116    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639964   16.281686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296190    8.854428   16.313348    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017745    6.635594   16.313291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302957    1.460125   14.204081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583425    3.686762   14.189664    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161432    4.415052   16.271592    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573297    2.199476   16.346417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161680    5.914962   14.187846    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445611    8.139562   14.185031    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725584    8.863564   16.279271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441519    6.638224   16.300989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155743    8.863897   16.270071    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315012    1.762552   19.538381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279400    2.606196   17.977603    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544093    2.459539   19.877359    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027489    4.609922   19.656464    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193251    4.497696   18.579523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758131    4.006506   19.619135    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388763    4.924387   18.516039    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770362    1.504119   20.270546    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695428    3.090760   20.296973    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357262    6.186322   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355704    7.078054   18.559328    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101189    6.829526   20.106809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030971    9.015370   19.664807    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190838    8.950195   18.574396    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792059    8.471848   19.694256    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387489    9.322919   18.518704    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665182    5.898285   20.067724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601824    7.619988   20.077682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474292    2.603482   19.378002    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040628    4.552385   19.577992    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340624    0.402985   19.532699    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238341    2.313594   20.631200    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488358    7.026909   19.565178    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041751    8.916715   19.575475    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325693    4.845632   19.526591    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104790    6.767866   20.457618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:11  -6.72   +inf  -269.537524    2             
iter:   2  13:36:16  -6.63  -4.35  -269.537561    2             
iter:   3  13:37:20  -7.51  -4.40  -269.537489    2             

Converged after 3 iterations.

Dipole moment: (46.286259, -6.617849, 0.440378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.027162
Potential:     +463.035278
External:        +0.000000
XC:            -125.249642
Entropy (-ST):   -0.523027
Local:          +10.965550
--------------------------
Free energy:   -269.799003
Extrapolated:  -269.537489

Fermi level: -1.96082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24455    0.23616
  0   296     -2.20661    0.23029
  0   297     -2.05496    0.17985
  0   298     -1.68971    0.01558

  1   295     -2.28636    0.24072
  1   296     -2.26034    0.23809
  1   297     -2.15928    0.21979
  1   298     -2.05639    0.18057



Forces in eV/Ang:
  0 Cu    0.00298   -0.00585    0.02865
  1 Cu    0.00360   -0.00074    0.04610
  2 Cu    0.00367    0.00215    0.04529
  3 Cu   -0.00219    0.00102    0.04465
  4 Cu    0.01169   -0.01242   -0.02725
  5 Cu    0.00102    0.00327   -0.00909
  6 Cu   -0.01678   -0.02180   -0.03032
  7 Cu    0.00025   -0.01446   -0.01919
  8 Cu    0.00055   -0.00032   -0.00083
  9 Cu   -0.00026   -0.00077    0.00218
 10 Cu    0.00044   -0.00040   -0.00063
 11 Cu    0.00019    0.00050   -0.00146
 12 Cu    0.00103   -0.00203    0.00075
 13 Cu    0.00090   -0.00093   -0.00281
 14 Cu    0.00066    0.00011   -0.00021
 15 Cu    0.00205   -0.00198   -0.00110
 16 Cu   -0.00363    0.00071    0.05098
 17 Cu    0.00120   -0.00008    0.03467
 18 Cu    0.00209    0.00850    0.02948
 19 Cu   -0.00934    0.00041    0.04563
 20 Cu   -0.01049   -0.03142   -0.01388
 21 Cu    0.00182   -0.01761   -0.00995
 22 Cu   -0.01348   -0.00155   -0.04991
 23 Cu    0.00085   -0.00079    0.00099
 24 Cu   -0.00004   -0.00047    0.00126
 25 Cu    0.00028    0.00021    0.00049
 26 Cu    0.00083    0.00063    0.00054
 27 Cu   -0.00007   -0.00042   -0.00043
 28 Cu    0.00037    0.00006   -0.00126
 29 Cu    0.00090   -0.00022    0.00138
 30 Cu   -0.00472    0.00181    0.05050
 31 Cu   -0.00015   -0.00140    0.03805
 32 Cu   -0.00450   -0.00372   -0.04573
 33 Cu   -0.00002   -0.01581   -0.06666
 34 Cu    0.00119   -0.00009   -0.00481
 35 Cu    0.00067   -0.00037   -0.00557
 36 Cu    0.00103   -0.00047    0.00068
 37 Cu    0.00016    0.00135    0.00659
 38 Cu    0.00348    0.00212    0.04424
 39 Cu    0.00945   -0.00004    0.04912
 40 Cu   -0.00787   -0.00835   -0.04990
 41 Cu    0.01088   -0.01110   -0.04076
 42 Cu    0.00801   -0.00915   -0.03480
 43 Cu    0.00079   -0.00066    0.00117
 44 Cu    0.00164   -0.00227    0.00085
 45 Cu    0.00061   -0.00091    0.00212
 46 Cu    0.00083   -0.00033    0.00337
 47 Cu    0.00223   -0.00072   -0.00146
 48 H     0.00825    0.00386   -0.00365
 49 H    -0.00624    0.00612   -0.00506
 50 H     0.00746    0.00622    0.00238
 51 H     0.00582   -0.00914    0.00405
 52 H     0.00279   -0.01408   -0.00030
 53 H    -0.00014   -0.00141   -0.00426
 54 H    -0.00135    0.00333    0.00077
 55 H    -0.00511   -0.01560   -0.00535
 56 H     0.01447   -0.01583    0.00582
 57 H    -0.00375    0.00068    0.00009
 58 H    -0.00050    0.00057   -0.00151
 59 H    -0.00258   -0.00293   -0.00333
 60 H     0.00218   -0.00445    0.00072
 61 H     0.00298    0.00285    0.00447
 62 H     0.00320   -0.00117    0.00119
 63 H     0.00337   -0.00135    0.00278
 64 H     0.00035   -0.00335    0.00030
 65 H    -0.00234   -0.00084    0.00011
 66 O     0.00674    0.00769    0.00123
 67 O     0.00599   -0.01539    0.00143
 68 O     0.00284   -0.00486   -0.00091
 69 O     0.01222    0.02313   -0.00760
 70 O    -0.00256   -0.00096   -0.00316
 71 O     0.00124   -0.00259   -0.00141
 72 O     0.00067    0.00005   -0.00100
 73 O    -0.00244   -0.00564   -0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153986    1.470173   14.198724    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444802    3.684133   14.187048    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737389    1.468078   14.200571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022649    3.683907   14.203403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302349    4.400941   16.339201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016691    2.184972   16.330677    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726624    4.417406   16.277763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447515    2.184575   16.298839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733150    5.919708   14.194559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019531    8.138169   14.196982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300437    5.902244   14.205439    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581789    8.144742   14.188118    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639963   16.281686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296192    8.854429   16.313346    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017747    6.635593   16.313294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302960    1.460126   14.204072    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583426    3.686761   14.189654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161434    4.415051   16.271595    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573298    2.199479   16.346430    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161681    5.914961   14.187848    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445613    8.139558   14.185033    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725584    8.863563   16.279276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441519    6.638224   16.300997    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155747    8.863897   16.270069    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315029    1.762557   19.538371    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279392    2.606204   17.977610    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544102    2.459550   19.877362    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027501    4.609902   19.656472    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193257    4.497667   18.579523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758132    4.006504   19.619126    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388761    4.924394   18.516041    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770352    1.504086   20.270533    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695460    3.090727   20.296983    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357254    6.186324   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355703    7.078055   18.559325    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101185    6.829521   20.106801    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030976    9.015361   19.664809    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190844    8.950201   18.574405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792065    8.471846   19.694258    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387496    9.322916   18.518709    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665183    5.898279   20.067724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601820    7.619986   20.077682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474301    2.603495   19.377998    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040641    4.552353   19.577996    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340629    0.402976   19.532697    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238368    2.313639   20.631182    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488352    7.026907   19.565171    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041753    8.916711   19.575472    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325695    4.845632   19.526588    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104785    6.767855   20.457613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:27  -5.92   +inf  -269.537613    2             
iter:   2  13:43:32  -6.92  -4.48  -269.537559    2             
iter:   3  13:44:36  -7.31  -4.60  -269.537507    2             
iter:   4  13:45:41  -6.67  -4.93  -269.537484    2             
iter:   5  13:46:46  -7.80  -5.53  -269.537490    2             

Converged after 5 iterations.

Dipole moment: (46.286647, -6.617681, 0.440551) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.983048
Potential:     +462.995518
External:        +0.000000
XC:            -125.254055
Entropy (-ST):   -0.523031
Local:          +10.965611
--------------------------
Free energy:   -269.799005
Extrapolated:  -269.537490

Fermi level: -1.96057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24426    0.23616
  0   296     -2.20637    0.23029
  0   297     -2.05472    0.17985
  0   298     -1.68947    0.01558

  1   295     -2.28609    0.24071
  1   296     -2.26008    0.23809
  1   297     -2.15908    0.21981
  1   298     -2.05614    0.18056



Forces in eV/Ang:
  0 Cu    0.00276   -0.00633    0.02927
  1 Cu    0.00351   -0.00062    0.04655
  2 Cu    0.00383    0.00161    0.04600
  3 Cu   -0.00228    0.00111    0.04532
  4 Cu    0.01143   -0.01244   -0.02696
  5 Cu    0.00091    0.00303   -0.00881
  6 Cu   -0.01664   -0.02177   -0.02961
  7 Cu    0.00009   -0.01466   -0.01875
  8 Cu    0.00036   -0.00023   -0.00063
  9 Cu   -0.00061   -0.00120    0.00223
 10 Cu    0.00040   -0.00022   -0.00067
 11 Cu    0.00059    0.00006   -0.00128
 12 Cu    0.00133   -0.00247    0.00001
 13 Cu    0.00129   -0.00053   -0.00384
 14 Cu    0.00054   -0.00019   -0.00052
 15 Cu    0.00157   -0.00181   -0.00180
 16 Cu   -0.00353    0.00119    0.05113
 17 Cu    0.00142   -0.00013    0.03517
 18 Cu    0.00187    0.00896    0.02994
 19 Cu   -0.00949    0.00034    0.04604
 20 Cu   -0.01032   -0.03143   -0.01392
 21 Cu    0.00176   -0.01740   -0.01006
 22 Cu   -0.01323   -0.00134   -0.04990
 23 Cu    0.00081   -0.00088    0.00071
 24 Cu    0.00016   -0.00006    0.00091
 25 Cu    0.00053   -0.00004    0.00047
 26 Cu    0.00093    0.00111    0.00049
 27 Cu    0.00023   -0.00043   -0.00062
 28 Cu    0.00129    0.00049   -0.00209
 29 Cu    0.00125   -0.00069    0.00080
 30 Cu   -0.00466    0.00127    0.05098
 31 Cu    0.00002   -0.00128    0.03847
 32 Cu   -0.00421   -0.00391   -0.04526
 33 Cu    0.00011   -0.01581   -0.06624
 34 Cu    0.00138    0.00010   -0.00456
 35 Cu    0.00064   -0.00068   -0.00525
 36 Cu    0.00083   -0.00072    0.00030
 37 Cu    0.00028    0.00137    0.00551
 38 Cu    0.00360    0.00264    0.04465
 39 Cu    0.00938   -0.00011    0.04967
 40 Cu   -0.00778   -0.00840   -0.05010
 41 Cu    0.01059   -0.01112   -0.04097
 42 Cu    0.00783   -0.00890   -0.03505
 43 Cu    0.00058   -0.00084    0.00105
 44 Cu    0.00133   -0.00184    0.00052
 45 Cu    0.00020   -0.00047    0.00087
 46 Cu    0.00017   -0.00062    0.00325
 47 Cu    0.00172   -0.00045   -0.00190
 48 H     0.00829    0.00383   -0.00368
 49 H    -0.00621    0.00611   -0.00529
 50 H     0.00731    0.00621    0.00243
 51 H     0.00629   -0.00918    0.00396
 52 H     0.00272   -0.01407    0.00013
 53 H    -0.00002   -0.00132   -0.00428
 54 H    -0.00128    0.00337    0.00050
 55 H    -0.00397   -0.01342   -0.00450
 56 H     0.01285   -0.01337    0.00483
 57 H    -0.00376    0.00076    0.00002
 58 H    -0.00045    0.00059   -0.00155
 59 H    -0.00245   -0.00295   -0.00339
 60 H     0.00154   -0.00435    0.00071
 61 H     0.00309    0.00289    0.00375
 62 H     0.00321   -0.00108    0.00114
 63 H     0.00330   -0.00137    0.00264
 64 H     0.00018   -0.00374    0.00013
 65 H    -0.00224   -0.00115    0.00016
 66 O     0.00770    0.00584    0.00285
 67 O     0.00622   -0.01491    0.00193
 68 O     0.00308   -0.00425    0.00046
 69 O     0.01122    0.02005   -0.00808
 70 O    -0.00273   -0.00067   -0.00260
 71 O     0.00164   -0.00207   -0.00125
 72 O     0.00051   -0.00011   -0.00081
 73 O    -0.00262   -0.00487   -0.00218

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153988    1.470172   14.198722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444800    3.684130   14.187055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737390    1.468077   14.200570    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022650    3.683907   14.203400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302351    4.400936   16.339200    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016693    2.184970   16.330668    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726625    4.417405   16.277763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447519    2.184571   16.298836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733152    5.919705   14.194562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019531    8.138169   14.196986    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300438    5.902245   14.205440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581791    8.144745   14.188120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586997    6.639962   16.281686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296195    8.854431   16.313342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017750    6.635592   16.313298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302963    1.460126   14.204060    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583428    3.686759   14.189640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161435    4.415049   16.271597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573298    2.199483   16.346445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161682    5.914958   14.187852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445617    8.139553   14.185035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725585    8.863562   16.279282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441520    6.638222   16.301007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155752    8.863896   16.270066    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315052    1.762563   19.538357    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279381    2.606215   17.977620    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544113    2.459564   19.877366    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027518    4.609876   19.656483    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193265    4.497628   18.579522    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758133    4.006502   19.619113    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388758    4.924403   18.516042    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770341    1.504043   20.270516    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695501    3.090686   20.296995    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357244    6.186327   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355701    7.078057   18.559321    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101179    6.829513   20.106791    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030982    9.015350   19.664811    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190853    8.950209   18.574416    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792073    8.471844   19.694261    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387506    9.322912   18.518716    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665184    5.898269   20.067725    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601814    7.619983   20.077682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474315    2.603510   19.377993    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040659    4.552309   19.578000    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340635    0.402966   19.532695    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238405    2.313697   20.631156    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488345    7.026905   19.565163    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041756    8.916705   19.575469    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325697    4.845632   19.526585    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104778    6.767841   20.457606    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:28  -7.29   +inf  -269.537488    2             
iter:   2  13:49:33  -7.84  -4.89  -269.537503    2             
iter:   3  13:50:38  -8.48  -5.01  -269.537495    2             

Converged after 3 iterations.

Dipole moment: (46.286747, -6.617738, 0.440607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.005860
Potential:     +463.016201
External:        +0.000000
XC:            -125.252020
Entropy (-ST):   -0.523035
Local:          +10.965701
--------------------------
Free energy:   -269.799013
Extrapolated:  -269.537495

Fermi level: -1.96073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24447    0.23617
  0   296     -2.20653    0.23029
  0   297     -2.05488    0.17985
  0   298     -1.68963    0.01558

  1   295     -2.28627    0.24072
  1   296     -2.26024    0.23809
  1   297     -2.15917    0.21979
  1   298     -2.05630    0.18057



Forces in eV/Ang:
  0 Cu    0.00269   -0.00664    0.02892
  1 Cu    0.00346   -0.00049    0.04579
  2 Cu    0.00396    0.00131    0.04569
  3 Cu   -0.00229    0.00126    0.04482
  4 Cu    0.01127   -0.01248   -0.02720
  5 Cu    0.00089    0.00287   -0.00906
  6 Cu   -0.01671   -0.02173   -0.02952
  7 Cu   -0.00014   -0.01479   -0.01896
  8 Cu    0.00023   -0.00019   -0.00065
  9 Cu   -0.00078   -0.00137    0.00207
 10 Cu    0.00037   -0.00013   -0.00076
 11 Cu    0.00091   -0.00013   -0.00130
 12 Cu    0.00142   -0.00233    0.00040
 13 Cu    0.00117   -0.00073   -0.00332
 14 Cu    0.00064   -0.00025   -0.00005
 15 Cu    0.00155   -0.00193   -0.00121
 16 Cu   -0.00350    0.00144    0.05006
 17 Cu    0.00148   -0.00024    0.03467
 18 Cu    0.00178    0.00919    0.02940
 19 Cu   -0.00962    0.00025    0.04545
 20 Cu   -0.01026   -0.03145   -0.01434
 21 Cu    0.00161   -0.01724   -0.01053
 22 Cu   -0.01306   -0.00113   -0.05022
 23 Cu    0.00084   -0.00093    0.00058
 24 Cu    0.00033    0.00009    0.00088
 25 Cu    0.00068   -0.00020    0.00054
 26 Cu    0.00098    0.00125    0.00034
 27 Cu   -0.00001   -0.00053   -0.00008
 28 Cu    0.00100    0.00039   -0.00146
 29 Cu    0.00133   -0.00047    0.00173
 30 Cu   -0.00473    0.00095    0.05038
 31 Cu    0.00009   -0.00109    0.03761
 32 Cu   -0.00396   -0.00405   -0.04530
 33 Cu    0.00033   -0.01585   -0.06642
 34 Cu    0.00148    0.00023   -0.00440
 35 Cu    0.00053   -0.00078   -0.00492
 36 Cu    0.00058   -0.00087    0.00062
 37 Cu    0.00031    0.00157    0.00599
 38 Cu    0.00366    0.00287    0.04386
 39 Cu    0.00945   -0.00021    0.04926
 40 Cu   -0.00760   -0.00841   -0.05054
 41 Cu    0.01036   -0.01115   -0.04166
 42 Cu    0.00781   -0.00867   -0.03562
 43 Cu    0.00039   -0.00093    0.00086
 44 Cu    0.00110   -0.00160    0.00025
 45 Cu    0.00044   -0.00049    0.00205
 46 Cu    0.00033   -0.00043    0.00394
 47 Cu    0.00177   -0.00038   -0.00147
 48 H     0.00795    0.00447   -0.00378
 49 H    -0.00620    0.00624   -0.00473
 50 H     0.00730    0.00648    0.00243
 51 H     0.00610   -0.00931    0.00401
 52 H     0.00281   -0.01428   -0.00001
 53 H    -0.00007   -0.00133   -0.00430
 54 H    -0.00131    0.00339    0.00048
 55 H    -0.00207   -0.01024   -0.00321
 56 H     0.01161   -0.01107    0.00396
 57 H    -0.00364    0.00047    0.00003
 58 H    -0.00052    0.00057   -0.00183
 59 H    -0.00261   -0.00303   -0.00337
 60 H     0.00189   -0.00445    0.00065
 61 H     0.00314    0.00289    0.00366
 62 H     0.00299   -0.00151    0.00118
 63 H     0.00339   -0.00145    0.00209
 64 H     0.00024   -0.00373    0.00014
 65 H    -0.00221   -0.00126    0.00014
 66 O     0.00801    0.00670    0.00114
 67 O     0.00527   -0.01562    0.00137
 68 O     0.00317   -0.00473   -0.00005
 69 O     0.01243    0.01779   -0.00797
 70 O    -0.00262   -0.00089   -0.00264
 71 O     0.00185   -0.00218   -0.00081
 72 O     0.00066    0.00019   -0.00078
 73 O    -0.00242   -0.00534   -0.00228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153989    1.470171   14.198720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444798    3.684126   14.187063    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737391    1.468077   14.200568    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022652    3.683907   14.203395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302355    4.400929   16.339200    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016697    2.184969   16.330656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726627    4.417405   16.277764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447524    2.184564   16.298833    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733155    5.919702   14.194565    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019532    8.138169   14.196989    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300440    5.902245   14.205442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581794    8.144749   14.188122    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586998    6.639961   16.281686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296198    8.854433   16.313338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017754    6.635591   16.313304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302968    1.460126   14.204045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583430    3.686757   14.189623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161437    4.415046   16.271600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573299    2.199489   16.346464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161684    5.914956   14.187855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445621    8.139547   14.185037    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725586    8.863561   16.279289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441521    6.638221   16.301020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155757    8.863895   16.270062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315080    1.762573   19.538340    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279368    2.606229   17.977633    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544128    2.459582   19.877371    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027540    4.609844   19.656497    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193275    4.497579   18.579521    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758134    4.006499   19.619098    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388754    4.924416   18.516043    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770331    1.503995   20.270497    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695550    3.090639   20.297009    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357231    6.186330   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355699    7.078059   18.559315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101171    6.829503   20.106778    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030989    9.015336   19.664813    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190863    8.950219   18.574430    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792083    8.471841   19.694265    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387518    9.322907   18.518725    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665185    5.898257   20.067725    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601806    7.619979   20.077682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474334    2.603529   19.377988    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040681    4.552255   19.578006    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340644    0.402952   19.532694    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238452    2.313767   20.631124    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488335    7.026903   19.565153    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041761    8.916699   19.575465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325700    4.845633   19.526581    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104770    6.767823   20.457598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:38  -6.30   +inf  -269.537623    2             
iter:   2  13:55:43  -6.88  -4.44  -269.537528    2             
iter:   3  13:56:47  -7.55  -4.55  -269.537517    2             

Converged after 3 iterations.

Dipole moment: (46.286427, -6.617697, 0.440566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.929547
Potential:     +462.947442
External:        +0.000000
XC:            -125.259683
Entropy (-ST):   -0.523026
Local:          +10.965785
--------------------------
Free energy:   -269.799030
Extrapolated:  -269.537517

Fermi level: -1.96022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24382    0.23615
  0   296     -2.20602    0.23029
  0   297     -2.05438    0.17986
  0   298     -1.68912    0.01558

  1   295     -2.28571    0.24071
  1   296     -2.25974    0.23809
  1   297     -2.15885    0.21984
  1   298     -2.05577    0.18055



Forces in eV/Ang:
  0 Cu    0.00304   -0.00543    0.02977
  1 Cu    0.00373   -0.00098    0.04783
  2 Cu    0.00340    0.00256    0.04632
  3 Cu   -0.00225    0.00075    0.04601
  4 Cu    0.01186   -0.01236   -0.02639
  5 Cu    0.00091    0.00348   -0.00821
  6 Cu   -0.01658   -0.02186   -0.03013
  7 Cu    0.00063   -0.01433   -0.01863
  8 Cu    0.00066   -0.00033   -0.00050
  9 Cu   -0.00003   -0.00048    0.00247
 10 Cu    0.00040   -0.00050   -0.00034
 11 Cu   -0.00027    0.00069   -0.00132
 12 Cu    0.00089   -0.00225   -0.00032
 13 Cu    0.00100   -0.00052   -0.00396
 14 Cu    0.00040    0.00004   -0.00137
 15 Cu    0.00200   -0.00165   -0.00250
 16 Cu   -0.00360    0.00039    0.05313
 17 Cu    0.00114    0.00017    0.03600
 18 Cu    0.00218    0.00818    0.03093
 19 Cu   -0.00911    0.00058    0.04707
 20 Cu   -0.01044   -0.03135   -0.01273
 21 Cu    0.00211   -0.01782   -0.00897
 22 Cu   -0.01368   -0.00183   -0.04911
 23 Cu    0.00067   -0.00070    0.00136
 24 Cu   -0.00021   -0.00061    0.00129
 25 Cu    0.00018    0.00042    0.00043
 26 Cu    0.00079    0.00033    0.00080
 27 Cu    0.00044   -0.00023   -0.00182
 28 Cu    0.00091    0.00027   -0.00288
 29 Cu    0.00074   -0.00060   -0.00058
 30 Cu   -0.00452    0.00224    0.05199
 31 Cu   -0.00022   -0.00174    0.03994
 32 Cu   -0.00477   -0.00350   -0.04546
 33 Cu   -0.00037   -0.01578   -0.06610
 34 Cu    0.00109   -0.00026   -0.00453
 35 Cu    0.00093   -0.00019   -0.00546
 36 Cu    0.00141   -0.00037   -0.00054
 37 Cu    0.00020    0.00098    0.00459
 38 Cu    0.00336    0.00183    0.04604
 39 Cu    0.00927    0.00016    0.05030
 40 Cu   -0.00823   -0.00832   -0.04872
 41 Cu    0.01118   -0.01107   -0.03934
 42 Cu    0.00791   -0.00952   -0.03335
 43 Cu    0.00103   -0.00052    0.00150
 44 Cu    0.00179   -0.00246    0.00135
 45 Cu    0.00018   -0.00074   -0.00048
 46 Cu    0.00049   -0.00065    0.00168
 47 Cu    0.00204   -0.00077   -0.00264
 48 H     0.00821    0.00416   -0.00380
 49 H    -0.00615    0.00606   -0.00588
 50 H     0.00700    0.00645    0.00250
 51 H     0.00700   -0.00942    0.00383
 52 H     0.00264   -0.01432    0.00070
 53 H     0.00009   -0.00120   -0.00433
 54 H    -0.00115    0.00348    0.00025
 55 H    -0.00025   -0.00707   -0.00192
 56 H     0.00905   -0.00729    0.00229
 57 H    -0.00370    0.00062   -0.00006
 58 H    -0.00046    0.00056   -0.00187
 59 H    -0.00239   -0.00307   -0.00349
 60 H     0.00086   -0.00431    0.00066
 61 H     0.00330    0.00298    0.00216
 62 H     0.00308   -0.00135    0.00110
 63 H     0.00336   -0.00148    0.00230
 64 H    -0.00007   -0.00440   -0.00018
 65 H    -0.00208   -0.00172    0.00020
 66 O     0.00852    0.00545    0.00492
 67 O     0.00540   -0.01552    0.00203
 68 O     0.00376   -0.00354    0.00120
 69 O     0.01181    0.00963   -0.00866
 70 O    -0.00301   -0.00072   -0.00181
 71 O     0.00194   -0.00141    0.00037
 72 O     0.00040   -0.00010   -0.00086
 73 O    -0.00270   -0.00403   -0.00218

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153991    1.470170   14.198717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444796    3.684122   14.187072    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737392    1.468075   14.200566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022654    3.683908   14.203390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302359    4.400922   16.339199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016701    2.184967   16.330642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726629    4.417404   16.277763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447530    2.184557   16.298828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733158    5.919699   14.194569    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019532    8.138168   14.196994    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300442    5.902246   14.205443    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581798    8.144752   14.188124    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586998    6.639960   16.281684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296202    8.854436   16.313332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017758    6.635590   16.313309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302973    1.460127   14.204027    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583433    3.686755   14.189603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161440    4.415044   16.271603    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573299    2.199495   16.346486    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161687    5.914952   14.187860    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445627    8.139539   14.185041    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725588    8.863559   16.279295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441522    6.638219   16.301034    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155765    8.863893   16.270056    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315114    1.762584   19.538318    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279353    2.606244   17.977649    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544144    2.459603   19.877378    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027567    4.609804   19.656513    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193286    4.497520   18.579521    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758136    4.006495   19.619078    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388749    4.924430   18.516044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770322    1.503945   20.270476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695605    3.090590   20.297023    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357215    6.186333   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355697    7.078062   18.559307    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101161    6.829491   20.106763    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030996    9.015320   19.664816    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190876    8.950231   18.574444    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792095    8.471836   19.694269    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387533    9.322901   18.518734    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665186    5.898242   20.067725    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601798    7.619974   20.077683    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474359    2.603550   19.377984    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040706    4.552188   19.578014    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340655    0.402936   19.532694    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238508    2.313839   20.631084    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488323    7.026900   19.565142    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041767    8.916692   19.575462    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325703    4.845633   19.526577    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104759    6.767803   20.457589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:30  -5.31   +inf  -269.538043    3             
iter:   2  14:00:35  -6.18  -4.11  -269.537803    2             
iter:   3  14:01:39  -6.69  -4.24  -269.537614    2             
iter:   4  14:02:44  -6.25  -4.62  -269.537526    2             
iter:   5  14:03:49  -6.85  -5.15  -269.537510    2             
iter:   6  14:04:53  -7.81  -5.51  -269.537508    2             

Converged after 6 iterations.

Dipole moment: (46.286656, -6.617788, 0.440824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.966938
Potential:     +462.981432
External:        +0.000000
XC:            -125.256169
Entropy (-ST):   -0.523039
Local:          +10.965686
--------------------------
Free energy:   -269.799027
Extrapolated:  -269.537508

Fermi level: -1.96047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24418    0.23616
  0   296     -2.20627    0.23029
  0   297     -2.05463    0.17986
  0   298     -1.68935    0.01558

  1   295     -2.28600    0.24072
  1   296     -2.25999    0.23809
  1   297     -2.15895    0.21980
  1   298     -2.05602    0.18056



Forces in eV/Ang:
  0 Cu    0.00276   -0.00635    0.02883
  1 Cu    0.00350   -0.00069    0.04632
  2 Cu    0.00378    0.00164    0.04557
  3 Cu   -0.00229    0.00105    0.04496
  4 Cu    0.01141   -0.01231   -0.02709
  5 Cu    0.00082    0.00303   -0.00891
  6 Cu   -0.01659   -0.02169   -0.03010
  7 Cu    0.00017   -0.01470   -0.01910
  8 Cu    0.00039   -0.00020   -0.00042
  9 Cu   -0.00054   -0.00100    0.00222
 10 Cu    0.00032   -0.00029   -0.00049
 11 Cu    0.00039    0.00020   -0.00120
 12 Cu    0.00129   -0.00239    0.00022
 13 Cu    0.00117   -0.00072   -0.00332
 14 Cu    0.00056   -0.00030   -0.00054
 15 Cu    0.00166   -0.00183   -0.00162
 16 Cu   -0.00353    0.00121    0.05106
 17 Cu    0.00141   -0.00010    0.03481
 18 Cu    0.00188    0.00897    0.02960
 19 Cu   -0.00946    0.00036    0.04567
 20 Cu   -0.01027   -0.03150   -0.01394
 21 Cu    0.00180   -0.01740   -0.01022
 22 Cu   -0.01323   -0.00130   -0.05008
 23 Cu    0.00067   -0.00084    0.00086
 24 Cu    0.00013   -0.00020    0.00108
 25 Cu    0.00058    0.00004    0.00046
 26 Cu    0.00095    0.00083    0.00050
 27 Cu    0.00016   -0.00042   -0.00082
 28 Cu    0.00094    0.00050   -0.00184
 29 Cu    0.00113   -0.00046    0.00088
 30 Cu   -0.00461    0.00131    0.05069
 31 Cu    0.00005   -0.00135    0.03831
 32 Cu   -0.00420   -0.00393   -0.04562
 33 Cu    0.00007   -0.01573   -0.06652
 34 Cu    0.00144    0.00006   -0.00411
 35 Cu    0.00080   -0.00055   -0.00480
 36 Cu    0.00082   -0.00082    0.00012
 37 Cu    0.00032    0.00119    0.00522
 38 Cu    0.00359    0.00263    0.04442
 39 Cu    0.00935   -0.00009    0.04921
 40 Cu   -0.00785   -0.00846   -0.05003
 41 Cu    0.01065   -0.01121   -0.04103
 42 Cu    0.00780   -0.00898   -0.03493
 43 Cu    0.00064   -0.00077    0.00105
 44 Cu    0.00129   -0.00193    0.00069
 45 Cu    0.00038   -0.00047    0.00122
 46 Cu    0.00039   -0.00050    0.00298
 47 Cu    0.00184   -0.00034   -0.00186
 48 H     0.00754    0.00490   -0.00380
 49 H    -0.00608    0.00613   -0.00517
 50 H     0.00726    0.00640    0.00234
 51 H     0.00654   -0.00929    0.00377
 52 H     0.00265   -0.01416    0.00056
 53 H     0.00005   -0.00120   -0.00424
 54 H    -0.00112    0.00343    0.00023
 55 H     0.00239   -0.00304    0.00005
 56 H     0.00698   -0.00445    0.00104
 57 H    -0.00341    0.00020   -0.00002
 58 H    -0.00053    0.00055   -0.00217
 59 H    -0.00257   -0.00303   -0.00337
 60 H     0.00136   -0.00427    0.00064
 61 H     0.00334    0.00296    0.00205
 62 H     0.00265   -0.00185    0.00117
 63 H     0.00334   -0.00149    0.00154
 64 H    -0.00012   -0.00441   -0.00026
 65 H    -0.00197   -0.00183    0.00024
 66 O     0.00850    0.00493    0.00288
 67 O     0.00476   -0.01437    0.00090
 68 O     0.00353   -0.00349    0.00120
 69 O     0.01195   -0.00202   -0.00799
 70 O    -0.00287   -0.00029   -0.00176
 71 O     0.00203   -0.00162    0.00137
 72 O     0.00059    0.00004   -0.00028
 73 O    -0.00227   -0.00377   -0.00204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153994    1.470168   14.198713    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444794    3.684118   14.187084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737393    1.468074   14.200563    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022656    3.683910   14.203384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302363    4.400913   16.339197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016706    2.184964   16.330625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726632    4.417404   16.277762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447536    2.184549   16.298822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733161    5.919695   14.194574    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019533    8.138168   14.197000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300444    5.902247   14.205445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581802    8.144757   14.188128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586999    6.639958   16.281682    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296207    8.854439   16.313325    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017763    6.635588   16.313314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302979    1.460127   14.204006    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583436    3.686752   14.189579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161444    4.415040   16.271605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573300    2.199502   16.346510    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161690    5.914949   14.187866    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445633    8.139530   14.185045    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725589    8.863557   16.279303    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441523    6.638216   16.301051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155773    8.863892   16.270049    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315153    1.762599   19.538293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279335    2.606263   17.977668    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544162    2.459628   19.877385    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027598    4.609758   19.656532    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193300    4.497451   18.579521    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758138    4.006491   19.619056    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388744    4.924448   18.516045    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770319    1.503895   20.270457    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695664    3.090540   20.297036    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357196    6.186337   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355695    7.078065   18.559298    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101150    6.829477   20.106745    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031005    9.015300   19.664820    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190891    8.950246   18.574459    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792108    8.471831   19.694274    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387550    9.322893   18.518744    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665187    5.898223   20.067724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601788    7.619967   20.077683    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474389    2.603572   19.377980    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040734    4.552112   19.578021    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340668    0.402919   19.532695    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238575    2.313902   20.631037    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488309    7.026897   19.565130    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041776    8.916685   19.575460    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325707    4.845634   19.526573    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104748    6.767781   20.457578    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:36  -6.17   +inf  -269.537664    2             
iter:   2  14:07:41  -6.78  -4.42  -269.537560    2             
iter:   3  14:08:45  -7.45  -4.49  -269.537542    2             

Converged after 3 iterations.

Dipole moment: (46.287244, -6.617725, 0.440614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.034687
Potential:     +463.042415
External:        +0.000000
XC:            -125.249587
Entropy (-ST):   -0.523015
Local:          +10.965825
--------------------------
Free energy:   -269.799050
Extrapolated:  -269.537542

Fermi level: -1.96052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24418    0.23616
  0   296     -2.20630    0.23028
  0   297     -2.05466    0.17985
  0   298     -1.68949    0.01559

  1   295     -2.28602    0.24071
  1   296     -2.26001    0.23809
  1   297     -2.15905    0.21981
  1   298     -2.05611    0.18058



Forces in eV/Ang:
  0 Cu    0.00270   -0.00664    0.03025
  1 Cu    0.00352   -0.00023    0.04630
  2 Cu    0.00413    0.00120    0.04696
  3 Cu   -0.00223    0.00149    0.04575
  4 Cu    0.01123   -0.01289   -0.02663
  5 Cu    0.00121    0.00276   -0.00853
  6 Cu   -0.01708   -0.02197   -0.02836
  7 Cu   -0.00059   -0.01478   -0.01800
  8 Cu    0.00003   -0.00026   -0.00061
  9 Cu   -0.00071   -0.00178    0.00178
 10 Cu    0.00069    0.00003   -0.00129
 11 Cu    0.00152   -0.00060   -0.00110
 12 Cu    0.00147   -0.00197   -0.00002
 13 Cu    0.00130   -0.00035   -0.00417
 14 Cu    0.00071    0.00010    0.00026
 15 Cu    0.00120   -0.00172   -0.00110
 16 Cu   -0.00349    0.00135    0.04985
 17 Cu    0.00145   -0.00040    0.03560
 18 Cu    0.00179    0.00913    0.03033
 19 Cu   -0.00972    0.00014    0.04641
 20 Cu   -0.01040   -0.03121   -0.01394
 21 Cu    0.00143   -0.01718   -0.00998
 22 Cu   -0.01302   -0.00103   -0.04970
 23 Cu    0.00116   -0.00095    0.00055
 24 Cu    0.00057    0.00049    0.00049
 25 Cu    0.00052   -0.00055    0.00089
 26 Cu    0.00083    0.00170    0.00035
 27 Cu    0.00012   -0.00062    0.00066
 28 Cu    0.00162    0.00011   -0.00160
 29 Cu    0.00149   -0.00092    0.00208
 30 Cu   -0.00492    0.00081    0.05107
 31 Cu   -0.00004   -0.00076    0.03774
 32 Cu   -0.00380   -0.00407   -0.04433
 33 Cu    0.00074   -0.01621   -0.06568
 34 Cu    0.00125    0.00047   -0.00430
 35 Cu   -0.00006   -0.00104   -0.00427
 36 Cu    0.00037   -0.00053    0.00105
 37 Cu    0.00041    0.00166    0.00533
 38 Cu    0.00364    0.00286    0.04426
 39 Cu    0.00958   -0.00031    0.05059
 40 Cu   -0.00729   -0.00824   -0.05038
 41 Cu    0.01022   -0.01090   -0.04132
 42 Cu    0.00798   -0.00849   -0.03551
 43 Cu    0.00017   -0.00102    0.00109
 44 Cu    0.00098   -0.00102   -0.00013
 45 Cu    0.00023   -0.00073    0.00161
 46 Cu    0.00001   -0.00064    0.00472
 47 Cu    0.00132   -0.00070   -0.00096
 48 H     0.00758    0.00518   -0.00385
 49 H    -0.00607    0.00647   -0.00398
 50 H     0.00717    0.00674    0.00243
 51 H     0.00683   -0.00962    0.00382
 52 H     0.00268   -0.01452    0.00101
 53 H     0.00005   -0.00117   -0.00429
 54 H    -0.00112    0.00356    0.00005
 55 H     0.00426    0.00021    0.00122
 56 H     0.00529   -0.00114   -0.00023
 57 H    -0.00347    0.00017   -0.00010
 58 H    -0.00051    0.00052   -0.00215
 59 H    -0.00250   -0.00317   -0.00349
 60 H     0.00101   -0.00436    0.00061
 61 H     0.00346    0.00292    0.00164
 62 H     0.00265   -0.00207    0.00112
 63 H     0.00341   -0.00171    0.00136
 64 H    -0.00013   -0.00469   -0.00033
 65 H    -0.00192   -0.00220    0.00024
 66 O     0.00894    0.00565    0.00052
 67 O     0.00420   -0.01658    0.00108
 68 O     0.00433   -0.00363    0.00110
 69 O     0.01313   -0.00268   -0.00870
 70 O    -0.00308   -0.00071   -0.00193
 71 O     0.00231   -0.00137    0.00112
 72 O     0.00047    0.00032   -0.00101
 73 O    -0.00253   -0.00381   -0.00223

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.153996    1.470166   14.198709    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444790    3.684111   14.187097    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737395    1.468073   14.200559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022659    3.683910   14.203376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302369    4.400901   16.339195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016712    2.184961   16.330602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726635    4.417403   16.277762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447544    2.184538   16.298814    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733166    5.919690   14.194579    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019534    8.138168   14.197006    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300447    5.902248   14.205448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581808    8.144763   14.188131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586999    6.639956   16.281681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296214    8.854442   16.313315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017770    6.635585   16.313322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302987    1.460128   14.203979    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583439    3.686749   14.189549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161447    4.415037   16.271610    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573301    2.199511   16.346541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161693    5.914944   14.187873    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445641    8.139519   14.185049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725591    8.863554   16.279312    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441525    6.638213   16.301073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155783    8.863889   16.270041    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315201    1.762619   19.538261    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279311    2.606288   17.977690    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544187    2.459662   19.877394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027639    4.609698   19.656556    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193317    4.497363   18.579523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758141    4.006486   19.619027    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388738    4.924470   18.516046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770322    1.503847   20.270438    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695730    3.090490   20.297047    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357173    6.186342   19.669128    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355691    7.078069   18.559285    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101136    6.829458   20.106722    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031015    9.015275   19.664824    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190911    8.950264   18.574476    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792125    8.471822   19.694280    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387572    9.322884   18.518756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665188    5.898198   20.067723    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601775    7.619957   20.077684    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474429    2.603600   19.377974    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040768    4.552012   19.578030    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340686    0.402897   19.532698    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238661    2.313961   20.630977    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488291    7.026894   19.565115    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041787    8.916676   19.575461    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325711    4.845635   19.526568    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104733    6.767753   20.457564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:51  -5.15   +inf  -269.538195    2             
iter:   2  14:14:55  -6.36  -4.27  -269.537838    2             
iter:   3  14:16:00  -6.64  -4.40  -269.537666    2             
iter:   4  14:17:05  -5.94  -4.68  -269.537529    2             
iter:   5  14:18:09  -7.21  -5.24  -269.537524    2             
iter:   6  14:19:14  -8.17  -5.73  -269.537525    2             

Converged after 6 iterations.

Dipole moment: (46.286992, -6.617974, 0.440872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.983853
Potential:     +462.996924
External:        +0.000000
XC:            -125.254854
Entropy (-ST):   -0.523032
Local:          +10.965775
--------------------------
Free energy:   -269.799041
Extrapolated:  -269.537525

Fermi level: -1.96038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24408    0.23616
  0   296     -2.20618    0.23029
  0   297     -2.05454    0.17985
  0   298     -1.68928    0.01558

  1   295     -2.28591    0.24072
  1   296     -2.25989    0.23809
  1   297     -2.15889    0.21981
  1   298     -2.05595    0.18056



Forces in eV/Ang:
  0 Cu    0.00276   -0.00641    0.02927
  1 Cu    0.00352   -0.00056    0.04632
  2 Cu    0.00385    0.00154    0.04598
  3 Cu   -0.00229    0.00118    0.04520
  4 Cu    0.01131   -0.01242   -0.02696
  5 Cu    0.00093    0.00291   -0.00883
  6 Cu   -0.01677   -0.02174   -0.02979
  7 Cu   -0.00007   -0.01478   -0.01887
  8 Cu    0.00027   -0.00022   -0.00030
  9 Cu   -0.00051   -0.00107    0.00201
 10 Cu    0.00043   -0.00027   -0.00063
 11 Cu    0.00064    0.00006   -0.00103
 12 Cu    0.00130   -0.00218    0.00004
 13 Cu    0.00122   -0.00067   -0.00341
 14 Cu    0.00063   -0.00014   -0.00024
 15 Cu    0.00148   -0.00175   -0.00139
 16 Cu   -0.00350    0.00123    0.05077
 17 Cu    0.00142   -0.00018    0.03509
 18 Cu    0.00185    0.00900    0.02987
 19 Cu   -0.00951    0.00031    0.04593
 20 Cu   -0.01029   -0.03144   -0.01388
 21 Cu    0.00169   -0.01729   -0.01012
 22 Cu   -0.01316   -0.00115   -0.04996
 23 Cu    0.00076   -0.00083    0.00082
 24 Cu    0.00025   -0.00008    0.00094
 25 Cu    0.00057   -0.00009    0.00061
 26 Cu    0.00092    0.00088    0.00045
 27 Cu    0.00015   -0.00048   -0.00046
 28 Cu    0.00109    0.00044   -0.00165
 29 Cu    0.00116   -0.00058    0.00122
 30 Cu   -0.00469    0.00118    0.05080
 31 Cu    0.00002   -0.00120    0.03816
 32 Cu   -0.00405   -0.00403   -0.04536
 33 Cu    0.00035   -0.01584   -0.06636
 34 Cu    0.00137    0.00017   -0.00375
 35 Cu    0.00059   -0.00061   -0.00421
 36 Cu    0.00066   -0.00076    0.00026
 37 Cu    0.00029    0.00120    0.00503
 38 Cu    0.00359    0.00267    0.04441
 39 Cu    0.00940   -0.00015    0.04966
 40 Cu   -0.00771   -0.00843   -0.05004
 41 Cu    0.01054   -0.01116   -0.04103
 42 Cu    0.00786   -0.00884   -0.03496
 43 Cu    0.00053   -0.00078    0.00107
 44 Cu    0.00120   -0.00172    0.00050
 45 Cu    0.00045   -0.00057    0.00130
 46 Cu    0.00037   -0.00055    0.00336
 47 Cu    0.00160   -0.00040   -0.00156
 48 H     0.00716    0.00547   -0.00382
 49 H    -0.00594    0.00626   -0.00459
 50 H     0.00740    0.00641    0.00223
 51 H     0.00661   -0.00947    0.00361
 52 H     0.00258   -0.01433    0.00100
 53 H     0.00016   -0.00108   -0.00422
 54 H    -0.00096    0.00354    0.00002
 55 H     0.00667    0.00360    0.00294
 56 H     0.00314    0.00155   -0.00155
 57 H    -0.00318   -0.00018   -0.00009
 58 H    -0.00056    0.00053   -0.00247
 59 H    -0.00258   -0.00309   -0.00341
 60 H     0.00115   -0.00423    0.00060
 61 H     0.00356    0.00298    0.00096
 62 H     0.00229   -0.00237    0.00116
 63 H     0.00337   -0.00166    0.00091
 64 H    -0.00033   -0.00488   -0.00055
 65 H    -0.00181   -0.00236    0.00025
 66 O     0.00894    0.00428    0.00201
 67 O     0.00380   -0.01442    0.00026
 68 O     0.00399   -0.00285    0.00167
 69 O     0.01249   -0.01670   -0.00779
 70 O    -0.00310   -0.00001   -0.00136
 71 O     0.00233   -0.00118    0.00284
 72 O     0.00066    0.00029   -0.00023
 73 O    -0.00220   -0.00289   -0.00195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154000    1.470164   14.198704    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444786    3.684102   14.187114    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737398    1.468071   14.200554    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022664    3.683911   14.203367    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302377    4.400887   16.339192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016721    2.184958   16.330574    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726639    4.417403   16.277762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447554    2.184525   16.298805    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733173    5.919683   14.194586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019535    8.138167   14.197014    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300450    5.902249   14.205452    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581815    8.144771   14.188136    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587000    6.639953   16.281680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296222    8.854447   16.313304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017779    6.635582   16.313332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302996    1.460129   14.203947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583443    3.686744   14.189513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161452    4.415031   16.271615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573303    2.199522   16.346580    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161698    5.914938   14.187882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445650    8.139506   14.185054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725593    8.863550   16.279325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441527    6.638209   16.301101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155796    8.863887   16.270031    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315262    1.762647   19.538221    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279282    2.606320   17.977718    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544219    2.459703   19.877406    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027691    4.609622   19.656586    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193338    4.497251   18.579526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758144    4.006480   19.618992    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388730    4.924498   18.516046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770338    1.503804   20.270423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695803    3.090444   20.297054    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357145    6.186346   19.669127    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355687    7.078074   18.559268    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101118    6.829435   20.106693    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031027    9.015244   19.664829    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190937    8.950288   18.574494    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792145    8.471811   19.694289    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387600    9.322871   18.518768    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665189    5.898166   20.067721    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601760    7.619943   20.077685    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474482    2.603633   19.377966    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040808    4.551889   19.578040    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340710    0.402872   19.532703    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238770    2.313993   20.630902    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488267    7.026891   19.565098    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041803    8.916667   19.575466    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325717    4.845637   19.526562    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104715    6.767721   20.457546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:57  -7.19   +inf  -269.537549    2             
iter:   2  14:22:01  -8.60  -5.28  -269.537540    2             
iter:   3  14:23:06  -8.39  -5.38  -269.537539    2             

Converged after 3 iterations.

Dipole moment: (46.287007, -6.618219, 0.440816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.987292
Potential:     +462.999995
External:        +0.000000
XC:            -125.254682
Entropy (-ST):   -0.523026
Local:          +10.965954
--------------------------
Free energy:   -269.799052
Extrapolated:  -269.537539

Fermi level: -1.96034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24404    0.23616
  0   296     -2.20613    0.23028
  0   297     -2.05451    0.17986
  0   298     -1.68925    0.01558

  1   295     -2.28588    0.24072
  1   296     -2.25986    0.23809
  1   297     -2.15888    0.21981
  1   298     -2.05591    0.18056



Forces in eV/Ang:
  0 Cu    0.00276   -0.00631    0.02916
  1 Cu    0.00349   -0.00067    0.04663
  2 Cu    0.00382    0.00166    0.04586
  3 Cu   -0.00225    0.00104    0.04525
  4 Cu    0.01149   -0.01245   -0.02678
  5 Cu    0.00086    0.00306   -0.00864
  6 Cu   -0.01662   -0.02180   -0.02986
  7 Cu    0.00019   -0.01462   -0.01879
  8 Cu    0.00034   -0.00023   -0.00036
  9 Cu   -0.00031   -0.00105    0.00191
 10 Cu    0.00041   -0.00035   -0.00043
 11 Cu    0.00040    0.00002   -0.00113
 12 Cu    0.00122   -0.00212    0.00046
 13 Cu    0.00103   -0.00059   -0.00301
 14 Cu    0.00059   -0.00041   -0.00026
 15 Cu    0.00159   -0.00165   -0.00129
 16 Cu   -0.00357    0.00117    0.05131
 17 Cu    0.00142   -0.00009    0.03509
 18 Cu    0.00191    0.00894    0.02987
 19 Cu   -0.00950    0.00036    0.04594
 20 Cu   -0.01030   -0.03135   -0.01365
 21 Cu    0.00190   -0.01748   -0.00997
 22 Cu   -0.01331   -0.00142   -0.04985
 23 Cu    0.00070   -0.00081    0.00094
 24 Cu    0.00023   -0.00002    0.00096
 25 Cu    0.00053   -0.00001    0.00051
 26 Cu    0.00083    0.00073    0.00041
 27 Cu    0.00028   -0.00039   -0.00029
 28 Cu    0.00099    0.00040   -0.00169
 29 Cu    0.00110   -0.00046    0.00098
 30 Cu   -0.00466    0.00134    0.05101
 31 Cu    0.00002   -0.00135    0.03864
 32 Cu   -0.00424   -0.00377   -0.04533
 33 Cu    0.00002   -0.01588   -0.06623
 34 Cu    0.00127    0.00012   -0.00371
 35 Cu    0.00063   -0.00061   -0.00418
 36 Cu    0.00073   -0.00073    0.00042
 37 Cu    0.00039    0.00098    0.00476
 38 Cu    0.00360    0.00262    0.04468
 39 Cu    0.00939   -0.00006    0.04947
 40 Cu   -0.00784   -0.00837   -0.04981
 41 Cu    0.01070   -0.01112   -0.04077
 42 Cu    0.00781   -0.00905   -0.03468
 43 Cu    0.00055   -0.00068    0.00110
 44 Cu    0.00121   -0.00156    0.00074
 45 Cu    0.00033   -0.00048    0.00117
 46 Cu    0.00029   -0.00043    0.00302
 47 Cu    0.00170   -0.00043   -0.00139
 48 H     0.00731    0.00564   -0.00390
 49 H    -0.00583    0.00634   -0.00457
 50 H     0.00725    0.00659    0.00227
 51 H     0.00668   -0.00998    0.00367
 52 H     0.00268   -0.01502    0.00121
 53 H     0.00013   -0.00112   -0.00430
 54 H    -0.00097    0.00365   -0.00010
 55 H     0.00829    0.00589    0.00370
 56 H     0.00212    0.00387   -0.00261
 57 H    -0.00326   -0.00027   -0.00015
 58 H    -0.00056    0.00046   -0.00248
 59 H    -0.00255   -0.00323   -0.00352
 60 H     0.00094   -0.00431    0.00055
 61 H     0.00368    0.00306    0.00048
 62 H     0.00232   -0.00254    0.00114
 63 H     0.00352   -0.00180    0.00087
 64 H    -0.00025   -0.00506   -0.00056
 65 H    -0.00179   -0.00265    0.00021
 66 O     0.00976    0.00545    0.00096
 67 O     0.00309   -0.01805    0.00106
 68 O     0.00514   -0.00303    0.00170
 69 O     0.01436   -0.01802   -0.00883
 70 O    -0.00339   -0.00057   -0.00092
 71 O     0.00246   -0.00119    0.00293
 72 O     0.00047    0.00056   -0.00082
 73 O    -0.00236   -0.00315   -0.00208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154004    1.470161   14.198698    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444782    3.684091   14.187135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737401    1.468069   14.200548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022669    3.683911   14.203355    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302387    4.400870   16.339190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016731    2.184953   16.330540    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726644    4.417401   16.277761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447567    2.184509   16.298794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733180    5.919675   14.194595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019537    8.138167   14.197024    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300455    5.902250   14.205457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581823    8.144781   14.188141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587002    6.639949   16.281678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296233    8.854453   16.313290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017790    6.635578   16.313345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303008    1.460130   14.203907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583448    3.686738   14.189469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161457    4.415025   16.271622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573305    2.199535   16.346626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161703    5.914931   14.187893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445662    8.139490   14.185061    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725596    8.863546   16.279340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441529    6.638204   16.301136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155811    8.863883   16.270019    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315336    1.762684   19.538171    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279244    2.606361   17.977749    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544261    2.459756   19.877421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027756    4.609527   19.656623    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193365    4.497109   18.579531    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758149    4.006472   19.618947    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388721    4.924533   18.516046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770372    1.503774   20.270415    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695881    3.090406   20.297055    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357111    6.186350   19.669126    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355681    7.078080   18.559246    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101096    6.829406   20.106656    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031042    9.015205   19.664836    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190970    8.950317   18.574513    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792169    8.471794   19.694299    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387635    9.322855   18.518782    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665189    5.898123   20.067718    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601741    7.619923   20.077686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474551    2.603674   19.377956    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040855    4.551729   19.578052    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340744    0.402841   19.532712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238909    2.313988   20.630807    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488236    7.026886   19.565080    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041824    8.916656   19.575478    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325724    4.845640   19.526555    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104692    6.767683   20.457525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:56  -6.37   +inf  -269.537619    2             
iter:   2  14:27:01  -6.49  -4.27  -269.537651    2             
iter:   3  14:28:05  -7.34  -4.33  -269.537556    2             
iter:   4  14:29:10  -7.13  -5.26  -269.537550    2             
iter:   5  14:30:14  -8.42  -5.69  -269.537550    2             

Converged after 5 iterations.

Dipole moment: (46.287264, -6.618478, 0.440995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.983522
Potential:     +462.996770
External:        +0.000000
XC:            -125.255174
Entropy (-ST):   -0.523029
Local:          +10.965891
--------------------------
Free energy:   -269.799065
Extrapolated:  -269.537550

Fermi level: -1.96022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24392    0.23616
  0   296     -2.20602    0.23029
  0   297     -2.05439    0.17986
  0   298     -1.68913    0.01558

  1   295     -2.28576    0.24072
  1   296     -2.25974    0.23809
  1   297     -2.15876    0.21981
  1   298     -2.05579    0.18056



Forces in eV/Ang:
  0 Cu    0.00274   -0.00639    0.02929
  1 Cu    0.00346   -0.00062    0.04645
  2 Cu    0.00385    0.00156    0.04599
  3 Cu   -0.00227    0.00112    0.04528
  4 Cu    0.01127   -0.01237   -0.02690
  5 Cu    0.00092    0.00288   -0.00873
  6 Cu   -0.01677   -0.02171   -0.02998
  7 Cu   -0.00006   -0.01485   -0.01892
  8 Cu    0.00026   -0.00023   -0.00010
  9 Cu   -0.00039   -0.00093    0.00182
 10 Cu    0.00041   -0.00039   -0.00046
 11 Cu    0.00050    0.00010   -0.00091
 12 Cu    0.00123   -0.00206   -0.00001
 13 Cu    0.00123   -0.00074   -0.00315
 14 Cu    0.00063   -0.00018   -0.00024
 15 Cu    0.00141   -0.00164   -0.00131
 16 Cu   -0.00354    0.00125    0.05101
 17 Cu    0.00143   -0.00013    0.03517
 18 Cu    0.00185    0.00900    0.02996
 19 Cu   -0.00951    0.00034    0.04600
 20 Cu   -0.01029   -0.03144   -0.01373
 21 Cu    0.00170   -0.01726   -0.01005
 22 Cu   -0.01315   -0.00106   -0.04992
 23 Cu    0.00065   -0.00075    0.00085
 24 Cu    0.00026   -0.00014    0.00095
 25 Cu    0.00055   -0.00003    0.00059
 26 Cu    0.00086    0.00064    0.00039
 27 Cu    0.00020   -0.00039   -0.00054
 28 Cu    0.00104    0.00049   -0.00157
 29 Cu    0.00106   -0.00052    0.00109
 30 Cu   -0.00468    0.00121    0.05091
 31 Cu    0.00005   -0.00126    0.03832
 32 Cu   -0.00403   -0.00407   -0.04546
 33 Cu    0.00040   -0.01583   -0.06638
 34 Cu    0.00132    0.00013   -0.00313
 35 Cu    0.00064   -0.00053   -0.00349
 36 Cu    0.00066   -0.00076    0.00012
 37 Cu    0.00039    0.00077    0.00426
 38 Cu    0.00363    0.00268    0.04458
 39 Cu    0.00939   -0.00012    0.04967
 40 Cu   -0.00773   -0.00848   -0.04986
 41 Cu    0.01059   -0.01121   -0.04085
 42 Cu    0.00787   -0.00889   -0.03475
 43 Cu    0.00057   -0.00069    0.00103
 44 Cu    0.00115   -0.00164    0.00054
 45 Cu    0.00052   -0.00056    0.00125
 46 Cu    0.00044   -0.00055    0.00302
 47 Cu    0.00146   -0.00029   -0.00143
 48 H     0.00698    0.00577   -0.00378
 49 H    -0.00567    0.00631   -0.00431
 50 H     0.00775    0.00609    0.00198
 51 H     0.00613   -0.00987    0.00346
 52 H     0.00256   -0.01484    0.00118
 53 H     0.00031   -0.00096   -0.00422
 54 H    -0.00075    0.00370   -0.00017
 55 H     0.00954    0.00695    0.00442
 56 H     0.00142    0.00462   -0.00307
 57 H    -0.00295   -0.00062   -0.00017
 58 H    -0.00060    0.00049   -0.00264
 59 H    -0.00257   -0.00313   -0.00348
 60 H     0.00115   -0.00422    0.00057
 61 H     0.00374    0.00302    0.00032
 62 H     0.00203   -0.00276    0.00115
 63 H     0.00347   -0.00185    0.00046
 64 H    -0.00039   -0.00510   -0.00074
 65 H    -0.00179   -0.00271    0.00011
 66 O     0.00927    0.00429    0.00132
 67 O     0.00304   -0.01590    0.00034
 68 O     0.00465   -0.00238    0.00204
 69 O     0.01350   -0.02678   -0.00753
 70 O    -0.00339    0.00019   -0.00073
 71 O     0.00235   -0.00114    0.00387
 72 O     0.00079    0.00071   -0.00014
 73 O    -0.00217   -0.00260   -0.00191

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154008    1.470158   14.198692    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444776    3.684079   14.187160    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737405    1.468065   14.200541    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022675    3.683912   14.203342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302399    4.400848   16.339186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016744    2.184947   16.330499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726651    4.417399   16.277761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447582    2.184489   16.298780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733189    5.919665   14.194606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019540    8.138167   14.197037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300461    5.902251   14.205463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581834    8.144791   14.188148    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587004    6.639945   16.281676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296245    8.854460   16.313273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017802    6.635574   16.313360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303023    1.460132   14.203860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583454    3.686732   14.189417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161464    4.415017   16.271629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573308    2.199550   16.346682    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161709    5.914922   14.187906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445676    8.139470   14.185069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725600    8.863540   16.279358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441532    6.638198   16.301177    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155830    8.863880   16.270004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315426    1.762733   19.538110    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279198    2.606412   17.977788    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544314    2.459822   19.877438    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027836    4.609408   19.656667    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193398    4.496934   18.579538    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758155    4.006463   19.618892    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388711    4.924578   18.516045    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770431    1.503760   20.270415    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695964    3.090380   20.297046    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357069    6.186353   19.669125    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355674    7.078088   18.559218    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101067    6.829369   20.106611    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031059    9.015157   19.664844    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191011    8.950354   18.574532    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792197    8.471772   19.694311    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387679    9.322834   18.518796    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665189    5.898069   20.067712    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601719    7.619898   20.077687    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474639    2.603722   19.377943    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040908    4.551531   19.578065    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340787    0.402805   19.532725    ( 0.0000,  0.0000,  0.0000)
  69 O      5.239084    2.313920   20.630693    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488198    7.026883   19.565060    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041850    8.916643   19.575498    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325733    4.845644   19.526547    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104665    6.767639   20.457499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:57  -7.03   +inf  -269.537581    2             
iter:   2  14:33:02  -6.96  -4.48  -269.537610    2             
iter:   3  14:34:06  -7.84  -4.56  -269.537570    2             

Converged after 3 iterations.

Dipole moment: (46.287542, -6.618729, 0.441162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.988134
Potential:     +463.000725
External:        +0.000000
XC:            -125.254694
Entropy (-ST):   -0.523029
Local:          +10.966047
--------------------------
Free energy:   -269.799085
Extrapolated:  -269.537570

Fermi level: -1.96017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24386    0.23616
  0   296     -2.20596    0.23028
  0   297     -2.05433    0.17986
  0   298     -1.68908    0.01558

  1   295     -2.28571    0.24072
  1   296     -2.25967    0.23809
  1   297     -2.15868    0.21981
  1   298     -2.05573    0.18056



Forces in eV/Ang:
  0 Cu    0.00279   -0.00635    0.02927
  1 Cu    0.00363   -0.00049    0.04626
  2 Cu    0.00384    0.00158    0.04597
  3 Cu   -0.00230    0.00122    0.04512
  4 Cu    0.01147   -0.01265   -0.02693
  5 Cu    0.00095    0.00299   -0.00886
  6 Cu   -0.01677   -0.02191   -0.02999
  7 Cu   -0.00000   -0.01456   -0.01895
  8 Cu    0.00022   -0.00018   -0.00063
  9 Cu   -0.00023   -0.00125    0.00124
 10 Cu    0.00054   -0.00022   -0.00095
 11 Cu    0.00069   -0.00029   -0.00138
 12 Cu    0.00125   -0.00178    0.00013
 13 Cu    0.00094   -0.00044   -0.00330
 14 Cu    0.00061   -0.00031   -0.00033
 15 Cu    0.00143   -0.00150   -0.00125
 16 Cu   -0.00346    0.00111    0.05054
 17 Cu    0.00140   -0.00025    0.03496
 18 Cu    0.00192    0.00893    0.02973
 19 Cu   -0.00949    0.00026    0.04580
 20 Cu   -0.01029   -0.03120   -0.01402
 21 Cu    0.00188   -0.01750   -0.01033
 22 Cu   -0.01327   -0.00138   -0.05029
 23 Cu    0.00077   -0.00082    0.00059
 24 Cu    0.00038    0.00021    0.00042
 25 Cu    0.00050   -0.00030    0.00035
 26 Cu    0.00077    0.00085   -0.00006
 27 Cu    0.00036   -0.00049   -0.00003
 28 Cu    0.00108    0.00014   -0.00170
 29 Cu    0.00107   -0.00061    0.00113
 30 Cu   -0.00470    0.00127    0.05075
 31 Cu   -0.00008   -0.00110    0.03808
 32 Cu   -0.00410   -0.00372   -0.04553
 33 Cu    0.00019   -0.01608   -0.06650
 34 Cu    0.00112    0.00035   -0.00371
 35 Cu    0.00033   -0.00072   -0.00372
 36 Cu    0.00055   -0.00056    0.00040
 37 Cu    0.00057    0.00096    0.00381
 38 Cu    0.00349    0.00261    0.04420
 39 Cu    0.00940   -0.00017    0.04956
 40 Cu   -0.00771   -0.00829   -0.05028
 41 Cu    0.01059   -0.01101   -0.04125
 42 Cu    0.00783   -0.00899   -0.03513
 43 Cu    0.00041   -0.00073    0.00081
 44 Cu    0.00102   -0.00112    0.00020
 45 Cu    0.00025   -0.00063    0.00107
 46 Cu    0.00023   -0.00046    0.00317
 47 Cu    0.00158   -0.00059   -0.00117
 48 H     0.00734    0.00570   -0.00373
 49 H    -0.00551    0.00652   -0.00401
 50 H     0.00772    0.00585    0.00201
 51 H     0.00582   -0.01056    0.00349
 52 H     0.00265   -0.01576    0.00124
 53 H     0.00030   -0.00100   -0.00431
 54 H    -0.00072    0.00388   -0.00042
 55 H     0.00978    0.00578    0.00388
 56 H     0.00247    0.00372   -0.00306
 57 H    -0.00311   -0.00061   -0.00026
 58 H    -0.00059    0.00041   -0.00246
 59 H    -0.00251   -0.00321   -0.00362
 60 H     0.00102   -0.00432    0.00060
 61 H     0.00384    0.00308    0.00044
 62 H     0.00221   -0.00275    0.00112
 63 H     0.00369   -0.00208    0.00060
 64 H    -0.00016   -0.00497   -0.00065
 65 H    -0.00185   -0.00285    0.00001
 66 O     0.01033    0.00596    0.00084
 67 O     0.00235   -0.02120    0.00172
 68 O     0.00616   -0.00262    0.00234
 69 O     0.01616   -0.02749   -0.00868
 70 O    -0.00378   -0.00050   -0.00002
 71 O     0.00230   -0.00152    0.00395
 72 O     0.00052    0.00110   -0.00072
 73 O    -0.00241   -0.00307   -0.00205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154014    1.470154   14.198684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444770    3.684062   14.187189    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737410    1.468061   14.200531    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022683    3.683912   14.203324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302414    4.400823   16.339182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016759    2.184940   16.330448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726659    4.417397   16.277761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447601    2.184465   16.298763    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733200    5.919653   14.194619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019543    8.138167   14.197050    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300468    5.902252   14.205469    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581846    8.144805   14.188154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587006    6.639939   16.281674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296261    8.854468   16.313251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017818    6.635568   16.313379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303041    1.460134   14.203803    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583462    3.686723   14.189355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161472    4.415007   16.271638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573313    2.199567   16.346747    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161717    5.914911   14.187922    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445693    8.139447   14.185078    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725605    8.863533   16.279380    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441536    6.638191   16.301228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155854    8.863875   16.269987    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315537    1.762796   19.538036    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279140    2.606478   17.977829    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544384    2.459902   19.877460    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027933    4.609259   19.656722    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193438    4.496712   18.579549    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758163    4.006452   19.618824    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388698    4.924634   18.516042    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770520    1.503762   20.270424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696056    3.090365   20.297027    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357018    6.186355   19.669122    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355665    7.078096   18.559182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101032    6.829323   20.106555    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031080    9.015097   19.664854    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191063    8.950400   18.574552    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792231    8.471742   19.694327    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387733    9.322807   18.518812    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665188    5.898001   20.067705    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601691    7.619864   20.077688    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474755    2.603784   19.377926    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040969    4.551272   19.578083    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340847    0.402763   19.532745    ( 0.0000,  0.0000,  0.0000)
  69 O      5.239307    2.313773   20.630550    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488148    7.026878   19.565040    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041883    8.916627   19.575530    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325743    4.845653   19.526537    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104630    6.767586   20.457467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:06  -6.42   +inf  -269.537625    2             
iter:   2  14:39:11  -7.88  -4.95  -269.537604    2             
iter:   3  14:40:16  -7.55  -5.11  -269.537599    2             

Converged after 3 iterations.

Dipole moment: (46.287661, -6.619275, 0.441000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.978002
Potential:     +462.991443
External:        +0.000000
XC:            -125.255526
Entropy (-ST):   -0.523027
Local:          +10.965999
--------------------------
Free energy:   -269.799113
Extrapolated:  -269.537599

Fermi level: -1.96000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24369    0.23616
  0   296     -2.20580    0.23029
  0   297     -2.05418    0.17987
  0   298     -1.68890    0.01558

  1   295     -2.28556    0.24072
  1   296     -2.25953    0.23809
  1   297     -2.15862    0.21984
  1   298     -2.05556    0.18056



Forces in eV/Ang:
  0 Cu    0.00268   -0.00642    0.02938
  1 Cu    0.00323   -0.00080    0.04689
  2 Cu    0.00388    0.00156    0.04607
  3 Cu   -0.00220    0.00096    0.04555
  4 Cu    0.01114   -0.01206   -0.02665
  5 Cu    0.00083    0.00275   -0.00847
  6 Cu   -0.01671   -0.02151   -0.03034
  7 Cu    0.00001   -0.01509   -0.01889
  8 Cu    0.00029   -0.00031    0.00061
  9 Cu   -0.00016   -0.00034    0.00177
 10 Cu    0.00030   -0.00071    0.00022
 11 Cu    0.00002    0.00049   -0.00041
 12 Cu    0.00103   -0.00190    0.00017
 13 Cu    0.00126   -0.00095   -0.00225
 14 Cu    0.00065   -0.00027   -0.00024
 15 Cu    0.00132   -0.00147   -0.00101
 16 Cu   -0.00367    0.00143    0.05189
 17 Cu    0.00149    0.00005    0.03554
 18 Cu    0.00179    0.00908    0.03034
 19 Cu   -0.00957    0.00043    0.04634
 20 Cu   -0.01026   -0.03160   -0.01314
 21 Cu    0.00170   -0.01707   -0.00967
 22 Cu   -0.01311   -0.00087   -0.04956
 23 Cu    0.00038   -0.00055    0.00114
 24 Cu    0.00020   -0.00047    0.00135
 25 Cu    0.00053    0.00029    0.00072
 26 Cu    0.00079   -0.00006    0.00061
 27 Cu    0.00018   -0.00018   -0.00081
 28 Cu    0.00082    0.00071   -0.00125
 29 Cu    0.00081   -0.00024    0.00079
 30 Cu   -0.00464    0.00119    0.05128
 31 Cu    0.00022   -0.00153    0.03894
 32 Cu   -0.00399   -0.00425   -0.04546
 33 Cu    0.00048   -0.01562   -0.06622
 34 Cu    0.00132   -0.00011   -0.00169
 35 Cu    0.00096   -0.00019   -0.00222
 36 Cu    0.00072   -0.00086   -0.00011
 37 Cu    0.00029    0.00012    0.00371
 38 Cu    0.00382    0.00277    0.04521
 39 Cu    0.00938   -0.00003    0.04980
 40 Cu   -0.00781   -0.00867   -0.04918
 41 Cu    0.01070   -0.01146   -0.04016
 42 Cu    0.00786   -0.00893   -0.03394
 43 Cu    0.00073   -0.00044    0.00112
 44 Cu    0.00113   -0.00181    0.00099
 45 Cu    0.00083   -0.00051    0.00135
 46 Cu    0.00068   -0.00050    0.00223
 47 Cu    0.00119   -0.00006   -0.00124
 48 H     0.00715    0.00579   -0.00365
 49 H    -0.00523    0.00638   -0.00395
 50 H     0.00858    0.00508    0.00151
 51 H     0.00466   -0.01075    0.00334
 52 H     0.00261   -0.01607    0.00096
 53 H     0.00059   -0.00075   -0.00428
 54 H    -0.00050    0.00396   -0.00018
 55 H     0.00866    0.00192    0.00240
 56 H     0.00498    0.00007   -0.00180
 57 H    -0.00279   -0.00106   -0.00025
 58 H    -0.00065    0.00045   -0.00246
 59 H    -0.00256   -0.00312   -0.00364
 60 H     0.00156   -0.00434    0.00061
 61 H     0.00384    0.00306    0.00113
 62 H     0.00209   -0.00278    0.00112
 63 H     0.00374   -0.00212    0.00045
 64 H    -0.00008   -0.00464   -0.00064
 65 H    -0.00210   -0.00259   -0.00029
 66 O     0.00966    0.00562   -0.00033
 67 O     0.00252   -0.02086    0.00141
 68 O     0.00556   -0.00270    0.00180
 69 O     0.01565   -0.02592   -0.00707
 70 O    -0.00376    0.00010   -0.00027
 71 O     0.00210   -0.00202    0.00354
 72 O     0.00113    0.00181   -0.00040
 73 O    -0.00237   -0.00366   -0.00222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154021    1.470148   14.198677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444764    3.684045   14.187224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737416    1.468055   14.200522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022690    3.683914   14.203305    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302432    4.400791   16.339178    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016778    2.184930   16.330389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726670    4.417393   16.277760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447624    2.184436   16.298743    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733212    5.919639   14.194636    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019548    8.138166   14.197069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300477    5.902254   14.205478    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581862    8.144817   14.188163    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587010    6.639933   16.281669    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296280    8.854479   16.313226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017837    6.635561   16.313401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303064    1.460137   14.203740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583473    3.686714   14.189286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161482    4.414994   16.271646    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573318    2.199586   16.346824    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161727    5.914899   14.187942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445714    8.139417   14.185091    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725612    8.863524   16.279407    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441542    6.638182   16.301287    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155881    8.863870   16.269966    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315673    1.762876   19.537946    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279068    2.606562   17.977874    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544477    2.459997   19.877486    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028046    4.609071   19.656788    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193488    4.496435   18.579562    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758173    4.006440   19.618741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388685    4.924704   18.516038    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770641    1.503771   20.270441    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696167    3.090351   20.297000    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356957    6.186353   19.669119    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355654    7.078107   18.559137    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100989    6.829267   20.106486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031107    9.015022   19.664865    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191129    8.950456   18.574576    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792271    8.471702   19.694346    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387801    9.322772   18.518829    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665188    5.897917   20.067695    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601656    7.619821   20.077688    ( 0.0000,  0.0000,  0.0000)
  66 O      7.474901    2.603863   19.377903    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041039    4.550938   19.578105    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340926    0.402713   19.532772    ( 0.0000,  0.0000,  0.0000)
  69 O      5.239589    2.313536   20.630381    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488085    7.026874   19.565019    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041924    8.916605   19.575575    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325758    4.845667   19.526526    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104588    6.767520   20.457427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:59  -5.62   +inf  -269.538237    2             
iter:   2  14:44:03  -5.66  -3.84  -269.538180    2             
iter:   3  14:45:08  -6.49  -3.93  -269.537662    2             
iter:   4  14:46:13  -6.37  -4.86  -269.537621    2             
iter:   5  14:47:17  -7.77  -5.15  -269.537625    2             

Converged after 5 iterations.

Dipole moment: (46.288083, -6.619417, 0.441327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.991099
Potential:     +463.002848
External:        +0.000000
XC:            -125.253753
Entropy (-ST):   -0.523027
Local:          +10.965892
--------------------------
Free energy:   -269.799138
Extrapolated:  -269.537625

Fermi level: -1.95995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24364    0.23616
  0   296     -2.20574    0.23028
  0   297     -2.05412    0.17986
  0   298     -1.68886    0.01558

  1   295     -2.28552    0.24072
  1   296     -2.25946    0.23809
  1   297     -2.15852    0.21982
  1   298     -2.05552    0.18056



Forces in eV/Ang:
  0 Cu    0.00277   -0.00630    0.02918
  1 Cu    0.00350   -0.00071    0.04656
  2 Cu    0.00380    0.00168    0.04587
  3 Cu   -0.00226    0.00103    0.04524
  4 Cu    0.01133   -0.01238   -0.02676
  5 Cu    0.00088    0.00293   -0.00859
  6 Cu   -0.01674   -0.02176   -0.03040
  7 Cu    0.00009   -0.01479   -0.01901
  8 Cu    0.00027   -0.00025    0.00002
  9 Cu   -0.00005   -0.00078    0.00125
 10 Cu    0.00048   -0.00054   -0.00038
 11 Cu    0.00030    0.00003   -0.00089
 12 Cu    0.00111   -0.00176    0.00043
 13 Cu    0.00100   -0.00059   -0.00233
 14 Cu    0.00068   -0.00048    0.00001
 15 Cu    0.00140   -0.00137   -0.00079
 16 Cu   -0.00355    0.00115    0.05128
 17 Cu    0.00140   -0.00007    0.03514
 18 Cu    0.00192    0.00892    0.02995
 19 Cu   -0.00948    0.00039    0.04597
 20 Cu   -0.01029   -0.03133   -0.01348
 21 Cu    0.00188   -0.01735   -0.00996
 22 Cu   -0.01324   -0.00114   -0.04992
 23 Cu    0.00051   -0.00063    0.00086
 24 Cu    0.00033   -0.00011    0.00075
 25 Cu    0.00052   -0.00003    0.00040
 26 Cu    0.00072    0.00026    0.00014
 27 Cu    0.00041   -0.00035   -0.00011
 28 Cu    0.00097    0.00038   -0.00133
 29 Cu    0.00095   -0.00047    0.00099
 30 Cu   -0.00465    0.00136    0.05096
 31 Cu   -0.00000   -0.00134    0.03858
 32 Cu   -0.00408   -0.00391   -0.04566
 33 Cu    0.00030   -0.01593   -0.06646
 34 Cu    0.00112    0.00014   -0.00235
 35 Cu    0.00060   -0.00043   -0.00240
 36 Cu    0.00057   -0.00069    0.00025
 37 Cu    0.00057    0.00031    0.00305
 38 Cu    0.00359    0.00260    0.04471
 39 Cu    0.00938   -0.00004    0.04952
 40 Cu   -0.00782   -0.00846   -0.04960
 41 Cu    0.01076   -0.01121   -0.04059
 42 Cu    0.00785   -0.00909   -0.03437
 43 Cu    0.00058   -0.00051    0.00092
 44 Cu    0.00102   -0.00134    0.00065
 45 Cu    0.00049   -0.00050    0.00123
 46 Cu    0.00036   -0.00044    0.00259
 47 Cu    0.00138   -0.00031   -0.00071
 48 H     0.00735    0.00508   -0.00326
 49 H    -0.00496    0.00650   -0.00375
 50 H     0.00902    0.00416    0.00117
 51 H     0.00364   -0.01094    0.00312
 52 H     0.00254   -0.01622    0.00107
 53 H     0.00071   -0.00058   -0.00414
 54 H    -0.00024    0.00409   -0.00050
 55 H     0.00593   -0.00430   -0.00032
 56 H     0.00926   -0.00569    0.00066
 57 H    -0.00290   -0.00084   -0.00032
 58 H    -0.00056    0.00038   -0.00169
 59 H    -0.00229   -0.00305   -0.00362
 60 H     0.00144   -0.00424    0.00062
 61 H     0.00364    0.00289    0.00198
 62 H     0.00239   -0.00214    0.00097
 63 H     0.00375   -0.00227    0.00105
 64 H     0.00016   -0.00428   -0.00051
 65 H    -0.00233   -0.00244   -0.00061
 66 O     0.00793    0.00623    0.00062
 67 O     0.00393   -0.02109    0.00198
 68 O     0.00539   -0.00226    0.00183
 69 O     0.01478   -0.01233   -0.00584
 70 O    -0.00385    0.00011   -0.00041
 71 O     0.00146   -0.00239    0.00214
 72 O     0.00077    0.00129   -0.00034
 73 O    -0.00249   -0.00440   -0.00185

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154029    1.470142   14.198670    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444757    3.684025   14.187264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737423    1.468046   14.200512    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022699    3.683917   14.203282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302455    4.400753   16.339174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016802    2.184918   16.330320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726683    4.417388   16.277759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447653    2.184401   16.298720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733227    5.919622   14.194657    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019553    8.138164   14.197091    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300488    5.902256   14.205488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581880    8.144831   14.188172    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587015    6.639925   16.281665    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296302    8.854493   16.313196    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017859    6.635553   16.313427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303091    1.460140   14.203667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583486    3.686703   14.189207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161494    4.414978   16.271657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573326    2.199606   16.346913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161740    5.914884   14.187966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445740    8.139382   14.185107    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725622    8.863514   16.279440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441549    6.638171   16.301358    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155914    8.863864   16.269943    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315840    1.762977   19.537839    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278981    2.606670   17.977923    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544601    2.460108   19.877514    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028176    4.608834   19.656868    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193549    4.496086   18.579580    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758188    4.006426   19.618639    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388670    4.924792   18.516031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770790    1.503761   20.270453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696322    3.090313   20.296974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356884    6.186349   19.669114    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355640    7.078119   18.559084    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100936    6.829197   20.106400    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031140    9.014930   19.664880    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191211    8.950526   18.574608    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792322    8.471654   19.694369    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387886    9.322727   18.518850    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665188    5.897815   20.067683    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601612    7.619767   20.077685    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475079    2.603966   19.377875    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041126    4.550510   19.578137    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341027    0.402653   19.532806    ( 0.0000,  0.0000,  0.0000)
  69 O      5.239940    2.313245   20.630182    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488004    7.026870   19.564996    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041972    8.916573   19.575629    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325777    4.845688   19.526513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104535    6.767436   20.457379    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:04  -6.31   +inf  -269.537742    2             
iter:   2  14:50:09  -6.40  -4.21  -269.537771    2             
iter:   3  14:51:14  -7.27  -4.27  -269.537659    2             
iter:   4  14:52:18  -7.02  -5.12  -269.537652    2             
iter:   5  14:53:23  -8.02  -5.32  -269.537658    2             

Converged after 5 iterations.

Dipole moment: (46.288464, -6.619414, 0.441421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.999915
Potential:     +463.010044
External:        +0.000000
XC:            -125.252161
Entropy (-ST):   -0.523024
Local:          +10.965887
--------------------------
Free energy:   -269.799170
Extrapolated:  -269.537658

Fermi level: -1.95983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24352    0.23616
  0   296     -2.20562    0.23028
  0   297     -2.05401    0.17986
  0   298     -1.68875    0.01558

  1   295     -2.28541    0.24072
  1   296     -2.25935    0.23809
  1   297     -2.15843    0.21983
  1   298     -2.05541    0.18057



Forces in eV/Ang:
  0 Cu    0.00273   -0.00628    0.02920
  1 Cu    0.00336   -0.00074    0.04654
  2 Cu    0.00383    0.00168    0.04587
  3 Cu   -0.00223    0.00100    0.04527
  4 Cu    0.01110   -0.01219   -0.02678
  5 Cu    0.00089    0.00279   -0.00858
  6 Cu   -0.01682   -0.02162   -0.03069
  7 Cu   -0.00006   -0.01504   -0.01910
  8 Cu    0.00024   -0.00027    0.00046
  9 Cu    0.00001   -0.00044    0.00110
 10 Cu    0.00042   -0.00068   -0.00016
 11 Cu    0.00014    0.00028   -0.00058
 12 Cu    0.00100   -0.00167    0.00027
 13 Cu    0.00119   -0.00074   -0.00205
 14 Cu    0.00074   -0.00038    0.00009
 15 Cu    0.00120   -0.00128   -0.00069
 16 Cu   -0.00362    0.00122    0.05137
 17 Cu    0.00143    0.00000    0.03527
 18 Cu    0.00185    0.00891    0.03008
 19 Cu   -0.00951    0.00042    0.04608
 20 Cu   -0.01027   -0.03145   -0.01325
 21 Cu    0.00173   -0.01714   -0.00980
 22 Cu   -0.01311   -0.00084   -0.04977
 23 Cu    0.00037   -0.00053    0.00084
 24 Cu    0.00032   -0.00034    0.00083
 25 Cu    0.00051    0.00010    0.00044
 26 Cu    0.00073   -0.00009    0.00017
 27 Cu    0.00033   -0.00022   -0.00031
 28 Cu    0.00097    0.00057   -0.00114
 29 Cu    0.00083   -0.00043    0.00093
 30 Cu   -0.00465    0.00133    0.05096
 31 Cu    0.00010   -0.00144    0.03852
 32 Cu   -0.00391   -0.00418   -0.04577
 33 Cu    0.00063   -0.01580   -0.06649
 34 Cu    0.00117    0.00000   -0.00141
 35 Cu    0.00078   -0.00023   -0.00152
 36 Cu    0.00059   -0.00080   -0.00004
 37 Cu    0.00045   -0.00007    0.00254
 38 Cu    0.00371    0.00260    0.04484
 39 Cu    0.00939   -0.00004    0.04962
 40 Cu   -0.00778   -0.00861   -0.04930
 41 Cu    0.01075   -0.01137   -0.04030
 42 Cu    0.00789   -0.00905   -0.03399
 43 Cu    0.00067   -0.00043    0.00082
 44 Cu    0.00100   -0.00147    0.00061
 45 Cu    0.00079   -0.00053    0.00131
 46 Cu    0.00059   -0.00054    0.00225
 47 Cu    0.00103   -0.00010   -0.00063
 48 H     0.00725    0.00483   -0.00297
 49 H    -0.00459    0.00650   -0.00345
 50 H     0.00972    0.00308    0.00068
 51 H     0.00245   -0.01123    0.00286
 52 H     0.00245   -0.01651    0.00100
 53 H     0.00105   -0.00017   -0.00399
 54 H     0.00008    0.00421   -0.00035
 55 H     0.00299   -0.01132   -0.00342
 56 H     0.01422   -0.01230    0.00351
 57 H    -0.00280   -0.00090   -0.00035
 58 H    -0.00057    0.00038   -0.00117
 59 H    -0.00215   -0.00299   -0.00360
 60 H     0.00168   -0.00421    0.00062
 61 H     0.00350    0.00269    0.00319
 62 H     0.00260   -0.00160    0.00087
 63 H     0.00379   -0.00239    0.00136
 64 H     0.00041   -0.00383   -0.00036
 65 H    -0.00271   -0.00212   -0.00105
 66 O     0.00637    0.00642    0.00038
 67 O     0.00472   -0.02108    0.00199
 68 O     0.00450   -0.00269    0.00114
 69 O     0.01360    0.00436   -0.00403
 70 O    -0.00365    0.00023   -0.00103
 71 O     0.00131   -0.00288    0.00068
 72 O     0.00102    0.00150    0.00006
 73 O    -0.00244   -0.00550   -0.00187

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154039    1.470134   14.198666    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444750    3.684002   14.187311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737433    1.468033   14.200501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022708    3.683920   14.203255    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302481    4.400708   16.339171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016832    2.184902   16.330241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726700    4.417380   16.277760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447687    2.184360   16.298695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733243    5.919602   14.194682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019560    8.138161   14.197117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300502    5.902260   14.205500    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581903    8.144845   14.188183    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587021    6.639917   16.281660    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296330    8.854510   16.313161    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017886    6.635543   16.313459    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303124    1.460143   14.203587    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583503    3.686691   14.189119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161508    4.414958   16.271668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573335    2.199625   16.347014    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161757    5.914868   14.187994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445770    8.139340   14.185126    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725635    8.863501   16.279480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441560    6.638157   16.301440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155952    8.863858   16.269917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316046    1.763100   19.537711    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278875    2.606805   17.977978    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544769    2.460232   19.877544    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028319    4.608538   19.656963    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193623    4.495650   18.579603    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758209    4.006412   19.618514    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388657    4.924903   18.516022    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770958    1.503690   20.270446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696554    3.090210   20.296964    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356795    6.186340   19.669107    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355623    7.078134   18.559025    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100872    6.829112   20.106295    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031183    9.014817   19.664898    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191311    8.950609   18.574656    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792385    8.471598   19.694396    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387991    9.322670   18.518877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665191    5.897692   20.067668    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601553    7.619701   20.077677    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475286    2.604098   19.377840    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041239    4.549970   19.578179    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341150    0.402581   19.532846    ( 0.0000,  0.0000,  0.0000)
  69 O      5.240367    2.312978   20.629958    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487904    7.026868   19.564967    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042027    8.916528   19.575688    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325802    4.845716   19.526500    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104470    6.767322   20.457321    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:19  -6.02   +inf  -269.537909    2             
iter:   2  14:57:24  -6.04  -4.03  -269.537931    2             
iter:   3  14:58:28  -6.89  -4.10  -269.537700    2             
iter:   4  14:59:33  -6.74  -5.00  -269.537689    2             
iter:   5  15:00:37  -7.97  -5.23  -269.537695    2             

Converged after 5 iterations.

Dipole moment: (46.288753, -6.618967, 0.441540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.009202
Potential:     +463.017308
External:        +0.000000
XC:            -125.250390
Entropy (-ST):   -0.523023
Local:          +10.966100
--------------------------
Free energy:   -269.799206
Extrapolated:  -269.537695

Fermi level: -1.95970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24339    0.23616
  0   296     -2.20548    0.23028
  0   297     -2.05388    0.17987
  0   298     -1.68862    0.01558

  1   295     -2.28529    0.24072
  1   296     -2.25921    0.23809
  1   297     -2.15832    0.21984
  1   298     -2.05528    0.18057



Forces in eV/Ang:
  0 Cu    0.00273   -0.00628    0.02929
  1 Cu    0.00335   -0.00074    0.04662
  2 Cu    0.00385    0.00169    0.04595
  3 Cu   -0.00223    0.00101    0.04534
  4 Cu    0.01109   -0.01220   -0.02667
  5 Cu    0.00089    0.00275   -0.00847
  6 Cu   -0.01682   -0.02163   -0.03076
  7 Cu   -0.00005   -0.01505   -0.01908
  8 Cu    0.00022   -0.00027    0.00058
  9 Cu    0.00016   -0.00038    0.00087
 10 Cu    0.00046   -0.00072   -0.00008
 11 Cu    0.00011    0.00021   -0.00046
 12 Cu    0.00097   -0.00147    0.00048
 13 Cu    0.00109   -0.00066   -0.00161
 14 Cu    0.00073   -0.00045    0.00033
 15 Cu    0.00113   -0.00110   -0.00038
 16 Cu   -0.00362    0.00122    0.05147
 17 Cu    0.00144   -0.00001    0.03536
 18 Cu    0.00185    0.00891    0.03017
 19 Cu   -0.00953    0.00042    0.04615
 20 Cu   -0.01027   -0.03141   -0.01312
 21 Cu    0.00177   -0.01714   -0.00973
 22 Cu   -0.01311   -0.00084   -0.04973
 23 Cu    0.00033   -0.00048    0.00089
 24 Cu    0.00037   -0.00031    0.00080
 25 Cu    0.00048    0.00007    0.00046
 26 Cu    0.00066   -0.00023    0.00011
 27 Cu    0.00042   -0.00022   -0.00004
 28 Cu    0.00093    0.00046   -0.00095
 29 Cu    0.00077   -0.00041    0.00096
 30 Cu   -0.00465    0.00134    0.05104
 31 Cu    0.00011   -0.00143    0.03863
 32 Cu   -0.00388   -0.00413   -0.04578
 33 Cu    0.00066   -0.01585   -0.06646
 34 Cu    0.00105    0.00003   -0.00093
 35 Cu    0.00069   -0.00020   -0.00085
 36 Cu    0.00053   -0.00073    0.00014
 37 Cu    0.00054   -0.00024    0.00206
 38 Cu    0.00372    0.00261    0.04494
 39 Cu    0.00939   -0.00004    0.04972
 40 Cu   -0.00776   -0.00862   -0.04918
 41 Cu    0.01078   -0.01139   -0.04018
 42 Cu    0.00789   -0.00908   -0.03382
 43 Cu    0.00065   -0.00036    0.00083
 44 Cu    0.00089   -0.00126    0.00066
 45 Cu    0.00079   -0.00055    0.00131
 46 Cu    0.00056   -0.00052    0.00211
 47 Cu    0.00094   -0.00014   -0.00030
 48 H     0.00732    0.00491   -0.00284
 49 H    -0.00418    0.00664   -0.00318
 50 H     0.00994    0.00219    0.00046
 51 H     0.00205   -0.01216    0.00262
 52 H     0.00245   -0.01760    0.00115
 53 H     0.00131    0.00013   -0.00394
 54 H     0.00038    0.00446   -0.00025
 55 H     0.00194   -0.01566   -0.00547
 56 H     0.01792   -0.01644    0.00522
 57 H    -0.00307   -0.00066   -0.00043
 58 H    -0.00061    0.00037   -0.00063
 59 H    -0.00205   -0.00307   -0.00369
 60 H     0.00157   -0.00425    0.00066
 61 H     0.00353    0.00259    0.00394
 62 H     0.00300   -0.00100    0.00078
 63 H     0.00402   -0.00260    0.00177
 64 H     0.00076   -0.00357   -0.00020
 65 H    -0.00297   -0.00220   -0.00141
 66 O     0.00611    0.00736   -0.00036
 67 O     0.00415   -0.02484    0.00229
 68 O     0.00461   -0.00339    0.00063
 69 O     0.01447    0.01769   -0.00337
 70 O    -0.00372   -0.00029   -0.00123
 71 O     0.00167   -0.00316   -0.00042
 72 O     0.00113    0.00193   -0.00042
 73 O    -0.00277   -0.00669   -0.00212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154051    1.470124   14.198664    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444745    3.683977   14.187363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737445    1.468016   14.200489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022718    3.683925   14.203226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302514    4.400654   16.339169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016868    2.184883   16.330151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726722    4.417370   16.277764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447727    2.184312   16.298668    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733262    5.919580   14.194714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019570    8.138155   14.197149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300519    5.902264   14.205515    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581929    8.144857   14.188195    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587031    6.639907   16.281654    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296364    8.854530   16.313120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017917    6.635531   16.313497    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303163    1.460146   14.203501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583524    3.686678   14.189027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161526    4.414934   16.271681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573348    2.199643   16.347127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161777    5.914849   14.188027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445806    8.139289   14.185150    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725654    8.863484   16.279529    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441573    6.638140   16.301537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155996    8.863852   16.269890    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316297    1.763251   19.537564    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278748    2.606978   17.978029    ( 0.0000,  0.0000,  0.0000)
  50 H      6.544992    2.460368   19.877575    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028475    4.608165   19.657074    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193712    4.495105   18.579633    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758240    4.006400   19.618365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388647    4.925042   18.516011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771141    1.503522   20.270402    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696900    3.090006   20.296986    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356687    6.186327   19.669097    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355602    7.078151   18.558961    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100796    6.829008   20.106165    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031236    9.014678   19.664920    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191433    8.950709   18.574729    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792466    8.471536   19.694428    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388122    9.322595   18.518915    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665199    5.897548   20.067652    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601476    7.619622   20.077659    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475528    2.604273   19.377798    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041378    4.549274   19.578236    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341301    0.402488   19.532891    ( 0.0000,  0.0000,  0.0000)
  69 O      5.240888    2.312822   20.629710    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487781    7.026865   19.564931    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042093    8.916465   19.575743    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325834    4.845757   19.526485    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104387    6.767166   20.457249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:29  -5.91   +inf  -269.538090    2             
iter:   2  15:03:33  -5.82  -3.92  -269.538106    2             
iter:   3  15:04:38  -6.70  -4.00  -269.537749    2             
iter:   4  15:05:43  -6.72  -4.95  -269.537739    2             
iter:   5  15:06:48  -7.73  -5.15  -269.537748    2             

Converged after 5 iterations.

Dipole moment: (46.288989, -6.617960, 0.441621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.019694
Potential:     +463.025412
External:        +0.000000
XC:            -125.248422
Entropy (-ST):   -0.523019
Local:          +10.966465
--------------------------
Free energy:   -269.799258
Extrapolated:  -269.537748

Fermi level: -1.95958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24327    0.23616
  0   296     -2.20536    0.23028
  0   297     -2.05377    0.17987
  0   298     -1.68851    0.01559

  1   295     -2.28519    0.24072
  1   296     -2.25909    0.23809
  1   297     -2.15824    0.21985
  1   298     -2.05517    0.18057



Forces in eV/Ang:
  0 Cu    0.00272   -0.00621    0.02930
  1 Cu    0.00326   -0.00082    0.04664
  2 Cu    0.00385    0.00176    0.04595
  3 Cu   -0.00219    0.00095    0.04537
  4 Cu    0.01092   -0.01206   -0.02662
  5 Cu    0.00088    0.00266   -0.00837
  6 Cu   -0.01686   -0.02154   -0.03102
  7 Cu   -0.00011   -0.01523   -0.01914
  8 Cu    0.00022   -0.00031    0.00090
  9 Cu    0.00028   -0.00011    0.00067
 10 Cu    0.00043   -0.00084    0.00012
 11 Cu   -0.00003    0.00036   -0.00021
 12 Cu    0.00088   -0.00136    0.00061
 13 Cu    0.00116   -0.00073   -0.00101
 14 Cu    0.00075   -0.00046    0.00070
 15 Cu    0.00099   -0.00096   -0.00004
 16 Cu   -0.00368    0.00121    0.05168
 17 Cu    0.00145    0.00008    0.03550
 18 Cu    0.00182    0.00886    0.03032
 19 Cu   -0.00955    0.00047    0.04629
 20 Cu   -0.01028   -0.03148   -0.01283
 21 Cu    0.00169   -0.01698   -0.00953
 22 Cu   -0.01303   -0.00063   -0.04954
 23 Cu    0.00021   -0.00037    0.00086
 24 Cu    0.00038   -0.00048    0.00079
 25 Cu    0.00045    0.00016    0.00045
 26 Cu    0.00061   -0.00054    0.00011
 27 Cu    0.00042   -0.00012    0.00003
 28 Cu    0.00093    0.00056   -0.00063
 29 Cu    0.00068   -0.00037    0.00095
 30 Cu   -0.00465    0.00138    0.05109
 31 Cu    0.00017   -0.00154    0.03871
 32 Cu   -0.00377   -0.00429   -0.04589
 33 Cu    0.00088   -0.01579   -0.06646
 34 Cu    0.00101   -0.00008   -0.00011
 35 Cu    0.00078   -0.00003   -0.00000
 36 Cu    0.00053   -0.00079    0.00011
 37 Cu    0.00052   -0.00062    0.00158
 38 Cu    0.00380    0.00256    0.04514
 39 Cu    0.00940    0.00000    0.04981
 40 Cu   -0.00774   -0.00874   -0.04883
 41 Cu    0.01083   -0.01152   -0.03982
 42 Cu    0.00793   -0.00910   -0.03338
 43 Cu    0.00072   -0.00026    0.00073
 44 Cu    0.00083   -0.00128    0.00067
 45 Cu    0.00096   -0.00051    0.00134
 46 Cu    0.00066   -0.00055    0.00181
 47 Cu    0.00068    0.00002    0.00008
 48 H     0.00700    0.00543   -0.00277
 49 H    -0.00371    0.00671   -0.00299
 50 H     0.00991    0.00153    0.00032
 51 H     0.00232   -0.01301    0.00219
 52 H     0.00231   -0.01844    0.00165
 53 H     0.00170    0.00065   -0.00375
 54 H     0.00083    0.00470    0.00001
 55 H     0.00430   -0.01363   -0.00482
 56 H     0.01798   -0.01495    0.00497
 57 H    -0.00327   -0.00038   -0.00048
 58 H    -0.00069    0.00041   -0.00024
 59 H    -0.00194   -0.00324   -0.00370
 60 H     0.00131   -0.00419    0.00065
 61 H     0.00364    0.00244    0.00379
 62 H     0.00319   -0.00051    0.00071
 63 H     0.00414   -0.00279    0.00194
 64 H     0.00080   -0.00397   -0.00030
 65 H    -0.00308   -0.00276   -0.00168
 66 O     0.00575    0.00675   -0.00084
 67 O     0.00282   -0.02510    0.00144
 68 O     0.00381   -0.00375    0.00004
 69 O     0.01392    0.02362   -0.00182
 70 O    -0.00340   -0.00069   -0.00162
 71 O     0.00242   -0.00282   -0.00071
 72 O     0.00136    0.00216   -0.00066
 73 O    -0.00299   -0.00698   -0.00221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154064    1.470112   14.198670    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444742    3.683951   14.187420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737460    1.467993   14.200478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022727    3.683933   14.203195    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302552    4.400590   16.339172    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016913    2.184858   16.330053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726749    4.417356   16.277773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447774    2.184256   16.298640    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733282    5.919555   14.194751    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019582    8.138146   14.197187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300539    5.902270   14.205533    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581960    8.144865   14.188207    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587043    6.639897   16.281650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296404    8.854555   16.313076    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017953    6.635516   16.313542    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303210    1.460148   14.203415    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583552    3.686664   14.188935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161547    4.414903   16.271694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573365    2.199657   16.347251    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161803    5.914829   14.188066    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445848    8.139229   14.185179    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725679    8.863465   16.279589    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441592    6.638119   16.301647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156044    8.863846   16.269865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316601    1.763442   19.537393    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278596    2.607198   17.978070    ( 0.0000,  0.0000,  0.0000)
  50 H      6.545284    2.460513   19.877607    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028648    4.607693   19.657201    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193819    4.494420   18.579674    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758284    4.006393   19.618187    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388643    4.925217   18.515999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771357    1.503251   20.270322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697383    3.089689   20.297043    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356554    6.186312   19.669084    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355576    7.078171   18.558896    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100706    6.828879   20.106008    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031299    9.014507   19.664948    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191583    8.950828   18.574830    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792572    8.471471   19.694465    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388284    9.322500   18.518967    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665213    5.897374   20.067634    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601375    7.619522   20.077628    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475812    2.604497   19.377745    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041539    4.548388   19.578304    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341479    0.402368   19.532935    ( 0.0000,  0.0000,  0.0000)
  69 O      5.241516    2.312845   20.629447    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487632    7.026856   19.564883    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042178    8.916380   19.575794    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325876    4.845814   19.526465    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104282    6.766958   20.457161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:44  -5.64   +inf  -269.538461    2             
iter:   2  15:10:49  -5.58  -3.80  -269.538420    2             
iter:   3  15:11:53  -6.45  -3.88  -269.537823    2             
iter:   4  15:12:58  -6.36  -4.79  -269.537804    2             
iter:   5  15:14:03  -7.55  -5.00  -269.537815    2             

Converged after 5 iterations.

Dipole moment: (46.289064, -6.616499, 0.441702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.029761
Potential:     +463.033024
External:        +0.000000
XC:            -125.246834
Entropy (-ST):   -0.523013
Local:          +10.967263
--------------------------
Free energy:   -269.799322
Extrapolated:  -269.537815

Fermi level: -1.95943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24311    0.23616
  0   296     -2.20520    0.23028
  0   297     -2.05362    0.17987
  0   298     -1.68837    0.01559

  1   295     -2.28506    0.24072
  1   296     -2.25894    0.23809
  1   297     -2.15814    0.21986
  1   298     -2.05502    0.18058



Forces in eV/Ang:
  0 Cu    0.00270   -0.00609    0.02935
  1 Cu    0.00316   -0.00092    0.04677
  2 Cu    0.00386    0.00190    0.04599
  3 Cu   -0.00216    0.00087    0.04548
  4 Cu    0.01077   -0.01193   -0.02649
  5 Cu    0.00085    0.00263   -0.00819
  6 Cu   -0.01685   -0.02147   -0.03121
  7 Cu   -0.00010   -0.01536   -0.01914
  8 Cu    0.00023   -0.00032    0.00120
  9 Cu    0.00042    0.00013    0.00051
 10 Cu    0.00039   -0.00094    0.00037
 11 Cu   -0.00020    0.00045    0.00009
 12 Cu    0.00080   -0.00126    0.00081
 13 Cu    0.00114   -0.00078   -0.00025
 14 Cu    0.00073   -0.00059    0.00095
 15 Cu    0.00089   -0.00079    0.00036
 16 Cu   -0.00374    0.00115    0.05205
 17 Cu    0.00145    0.00017    0.03571
 18 Cu    0.00179    0.00876    0.03055
 19 Cu   -0.00957    0.00053    0.04648
 20 Cu   -0.01029   -0.03152   -0.01244
 21 Cu    0.00164   -0.01689   -0.00924
 22 Cu   -0.01296   -0.00053   -0.04923
 23 Cu    0.00010   -0.00028    0.00093
 24 Cu    0.00040   -0.00061    0.00086
 25 Cu    0.00040    0.00023    0.00047
 26 Cu    0.00054   -0.00081    0.00016
 27 Cu    0.00045   -0.00002    0.00009
 28 Cu    0.00086    0.00061   -0.00030
 29 Cu    0.00060   -0.00024    0.00084
 30 Cu   -0.00465    0.00150    0.05120
 31 Cu    0.00024   -0.00166    0.03892
 32 Cu   -0.00369   -0.00435   -0.04592
 33 Cu    0.00103   -0.01574   -0.06637
 34 Cu    0.00093   -0.00018    0.00071
 35 Cu    0.00085    0.00011    0.00083
 36 Cu    0.00054   -0.00087    0.00015
 37 Cu    0.00052   -0.00095    0.00115
 38 Cu    0.00390    0.00246    0.04547
 39 Cu    0.00942    0.00005    0.04994
 40 Cu   -0.00774   -0.00884   -0.04838
 41 Cu    0.01091   -0.01166   -0.03934
 42 Cu    0.00797   -0.00918   -0.03283
 43 Cu    0.00077   -0.00018    0.00069
 44 Cu    0.00075   -0.00121    0.00080
 45 Cu    0.00110   -0.00042    0.00134
 46 Cu    0.00072   -0.00051    0.00139
 47 Cu    0.00048    0.00013    0.00042
 48 H     0.00653    0.00652   -0.00288
 49 H    -0.00318    0.00681   -0.00291
 50 H     0.00927    0.00134    0.00043
 51 H     0.00317   -0.01424    0.00162
 52 H     0.00212   -0.01971    0.00226
 53 H     0.00211    0.00126   -0.00357
 54 H     0.00137    0.00501    0.00020
 55 H     0.01161   -0.00333   -0.00057
 56 H     0.01306   -0.00584    0.00152
 57 H    -0.00350   -0.00018   -0.00056
 58 H    -0.00087    0.00045   -0.00025
 59 H    -0.00193   -0.00357   -0.00372
 60 H     0.00107   -0.00410    0.00060
 61 H     0.00401    0.00235    0.00240
 62 H     0.00313   -0.00046    0.00071
 63 H     0.00434   -0.00302    0.00162
 64 H     0.00064   -0.00502   -0.00063
 65 H    -0.00293   -0.00397   -0.00180
 66 O     0.00665    0.00550   -0.00151
 67 O     0.00003   -0.02673    0.00015
 68 O     0.00378   -0.00395   -0.00023
 69 O     0.01470    0.01258   -0.00126
 70 O    -0.00327   -0.00133   -0.00152
 71 O     0.00356   -0.00190    0.00056
 72 O     0.00145    0.00242   -0.00117
 73 O    -0.00322   -0.00628   -0.00250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154079    1.470096   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444743    3.683927   14.187482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737479    1.467960   14.200471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022735    3.683946   14.203165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302599    4.400513   16.339182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016969    2.184825   16.329953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726784    4.417336   16.277792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447831    2.184193   16.298617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733302    5.919527   14.194799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019598    8.138131   14.197234    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300563    5.902278   14.205556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581997    8.144864   14.188221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587060    6.639886   16.281646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296453    8.854586   16.313028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017995    6.635499   16.313596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303266    1.460149   14.203335    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583588    3.686652   14.188852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161574    4.414864   16.271710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573387    2.199661   16.347387    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161836    5.914806   14.188112    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445898    8.139156   14.185216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725716    8.863440   16.279663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441618    6.638093   16.301772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156098    8.863841   16.269843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316972    1.763701   19.537193    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278411    2.607489   17.978080    ( 0.0000,  0.0000,  0.0000)
  50 H      6.545674    2.460673   19.877644    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028855    4.607074   19.657345    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193948    4.493531   18.579739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758350    4.006400   19.617972    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388653    4.925444   18.515990    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771693    1.502945   20.270235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.698001    3.089312   20.297117    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356385    6.186295   19.669065    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355541    7.078196   18.558827    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100595    6.828714   20.105811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031373    9.014294   19.664981    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191774    8.950971   18.574956    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792709    8.471401   19.694510    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388492    9.322374   18.519036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665233    5.897147   20.067609    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601245    7.619381   20.077579    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476165    2.604778   19.377676    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041700    4.547224   19.578373    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341698    0.402206   19.532977    ( 0.0000,  0.0000,  0.0000)
  69 O      5.242297    2.312997   20.629171    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487448    7.026834   19.564819    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042299    8.916277   19.575850    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325934    4.845896   19.526432    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104144    6.766685   20.457046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:00  -5.36   +inf  -269.539144    2             
iter:   2  15:18:05  -5.32  -3.67  -269.538968    2             
iter:   3  15:19:09  -6.18  -3.75  -269.537908    2             
iter:   4  15:20:14  -6.09  -4.67  -269.537868    2             
iter:   5  15:21:19  -7.31  -4.87  -269.537879    2             
iter:   6  15:22:24  -7.26  -4.87  -269.537867    2             
iter:   7  15:23:28  -8.41  -5.23  -269.537866    2             

Converged after 7 iterations.

Dipole moment: (46.289216, -6.614591, 0.442098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.019665
Potential:     +463.024360
External:        +0.000000
XC:            -125.247896
Entropy (-ST):   -0.523017
Local:          +10.966842
--------------------------
Free energy:   -269.799375
Extrapolated:  -269.537866

Fermi level: -1.95934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24301    0.23616
  0   296     -2.20512    0.23028
  0   297     -2.05353    0.17987
  0   298     -1.68829    0.01559

  1   295     -2.28497    0.24072
  1   296     -2.25884    0.23809
  1   297     -2.15798    0.21984
  1   298     -2.05495    0.18058



Forces in eV/Ang:
  0 Cu    0.00273   -0.00644    0.02946
  1 Cu    0.00341   -0.00061    0.04653
  2 Cu    0.00386    0.00147    0.04609
  3 Cu   -0.00224    0.00111    0.04540
  4 Cu    0.01081   -0.01223   -0.02661
  5 Cu    0.00100    0.00244   -0.00824
  6 Cu   -0.01713   -0.02155   -0.03153
  7 Cu   -0.00042   -0.01541   -0.01930
  8 Cu    0.00029   -0.00037    0.00042
  9 Cu    0.00050   -0.00037   -0.00027
 10 Cu    0.00056   -0.00088   -0.00085
 11 Cu    0.00037    0.00010   -0.00043
 12 Cu    0.00104   -0.00078   -0.00031
 13 Cu    0.00130   -0.00075   -0.00160
 14 Cu    0.00097    0.00015    0.00047
 15 Cu    0.00070   -0.00086   -0.00043
 16 Cu   -0.00357    0.00135    0.05106
 17 Cu    0.00148   -0.00015    0.03526
 18 Cu    0.00187    0.00903    0.03008
 19 Cu   -0.00952    0.00032    0.04610
 20 Cu   -0.01027   -0.03143   -0.01305
 21 Cu    0.00168   -0.01686   -0.00990
 22 Cu   -0.01299   -0.00028   -0.05006
 23 Cu    0.00039   -0.00024    0.00050
 24 Cu    0.00034   -0.00037   -0.00006
 25 Cu    0.00044   -0.00026    0.00036
 26 Cu    0.00078   -0.00051   -0.00059
 27 Cu    0.00052   -0.00035   -0.00006
 28 Cu    0.00116    0.00012   -0.00043
 29 Cu    0.00072   -0.00080    0.00116
 30 Cu   -0.00468    0.00117    0.05100
 31 Cu    0.00007   -0.00127    0.03834
 32 Cu   -0.00346   -0.00452   -0.04625
 33 Cu    0.00132   -0.01602   -0.06682
 34 Cu    0.00084    0.00015   -0.00013
 35 Cu    0.00037   -0.00014    0.00072
 36 Cu    0.00027   -0.00049   -0.00050
 37 Cu    0.00048   -0.00076   -0.00011
 38 Cu    0.00364    0.00277    0.04464
 39 Cu    0.00934   -0.00011    0.04970
 40 Cu   -0.00760   -0.00867   -0.04902
 41 Cu    0.01081   -0.01136   -0.04004
 42 Cu    0.00802   -0.00905   -0.03363
 43 Cu    0.00058   -0.00014    0.00036
 44 Cu    0.00076   -0.00080   -0.00007
 45 Cu    0.00104   -0.00087    0.00088
 46 Cu    0.00078   -0.00071    0.00180
 47 Cu    0.00044   -0.00026    0.00015
 48 H     0.00498    0.00655   -0.00255
 49 H    -0.00244    0.00651   -0.00281
 50 H     0.00839    0.00014    0.00028
 51 H     0.00305   -0.01246    0.00018
 52 H     0.00111   -0.01671    0.00238
 53 H     0.00267    0.00246   -0.00269
 54 H     0.00236    0.00493    0.00019
 55 H     0.02137    0.01230    0.00764
 56 H     0.00217    0.00766   -0.00362
 57 H    -0.00268   -0.00031   -0.00046
 58 H    -0.00095    0.00053   -0.00074
 59 H    -0.00180   -0.00329   -0.00297
 60 H     0.00165   -0.00303    0.00062
 61 H     0.00384    0.00170    0.00007
 62 H     0.00182   -0.00080    0.00079
 63 H     0.00360   -0.00282    0.00040
 64 H    -0.00086   -0.00720   -0.00192
 65 H    -0.00238   -0.00519   -0.00163
 66 O     0.00411   -0.00148   -0.00059
 67 O     0.00005   -0.00360   -0.00186
 68 O    -0.00078    0.00052    0.00101
 69 O     0.00627   -0.04039    0.00481
 70 O    -0.00082    0.00036   -0.00100
 71 O     0.00119    0.00019    0.00491
 72 O     0.00083    0.00036    0.00100
 73 O    -0.00090    0.00154   -0.00067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154099    1.470076   14.198709    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444750    3.683898   14.187541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737505    1.467917   14.200455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022746    3.683960   14.203130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302657    4.400430   16.339187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017041    2.184783   16.329833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726830    4.417318   16.277819    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447895    2.184120   16.298590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733328    5.919496   14.194853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019619    8.138112   14.197280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300592    5.902284   14.205583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582042    8.144858   14.188229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587083    6.639872   16.281643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296516    8.854620   16.312976    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018046    6.635474   16.313665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303332    1.460151   14.203254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583628    3.686639   14.188777    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161603    4.414819   16.271721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573415    2.199656   16.347519    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161877    5.914782   14.188162    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445957    8.139074   14.185253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725766    8.863406   16.279749    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441653    6.638059   16.301919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156157    8.863834   16.269826    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317402    1.764031   19.536954    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278208    2.607845   17.978103    ( 0.0000,  0.0000,  0.0000)
  50 H      6.546146    2.460829   19.877680    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029099    4.606305   19.657492    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194090    4.492442   18.579832    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758450    4.006437   19.617723    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388692    4.925730   18.515981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772287    1.502782   20.270235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.698652    3.089026   20.297144    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356184    6.186276   19.669040    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355495    7.078228   18.558749    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100465    6.828509   20.105578    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031468    9.014047   19.665022    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192011    8.951135   18.575083    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792867    8.471322   19.694563    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388743    9.322213   18.519109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665245    5.896836   20.067560    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601086    7.619178   20.077510    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476559    2.605035   19.377584    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041863    4.546012   19.578421    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341904    0.402053   19.533031    ( 0.0000,  0.0000,  0.0000)
  69 O      5.243163    2.312677   20.628943    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487254    7.026816   19.564743    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042435    8.916178   19.575964    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326002    4.845983   19.526412    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103995    6.766429   20.456923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:21  -6.10   +inf  -269.537994    2             
iter:   2  15:27:26  -6.45  -4.17  -269.538040    2             
iter:   3  15:28:30  -7.26  -4.28  -269.537944    2             
iter:   4  15:29:35  -6.63  -4.74  -269.537976    2             
iter:   5  15:30:40  -8.05  -4.92  -269.537965    2             

Converged after 5 iterations.

Dipole moment: (46.288838, -6.613802, 0.441837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.062415
Potential:     +463.061857
External:        +0.000000
XC:            -125.245111
Entropy (-ST):   -0.522999
Local:          +10.969203
--------------------------
Free energy:   -269.799465
Extrapolated:  -269.537965

Fermi level: -1.95928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24295    0.23616
  0   296     -2.20504    0.23028
  0   297     -2.05346    0.17987
  0   298     -1.68825    0.01559

  1   295     -2.28495    0.24073
  1   296     -2.25878    0.23809
  1   297     -2.15801    0.21987
  1   298     -2.05492    0.18060



Forces in eV/Ang:
  0 Cu    0.00263   -0.00658    0.02996
  1 Cu    0.00312   -0.00070    0.04725
  2 Cu    0.00396    0.00131    0.04650
  3 Cu   -0.00209    0.00099    0.04595
  4 Cu    0.01065   -0.01213   -0.02609
  5 Cu    0.00103    0.00223   -0.00746
  6 Cu   -0.01713   -0.02136   -0.03145
  7 Cu   -0.00054   -0.01570   -0.01892
  8 Cu    0.00050   -0.00058    0.00081
  9 Cu    0.00076    0.00006   -0.00018
 10 Cu    0.00026   -0.00119   -0.00033
 11 Cu   -0.00006    0.00048    0.00018
 12 Cu    0.00063    0.00016    0.00100
 13 Cu    0.00118   -0.00061   -0.00009
 14 Cu    0.00083    0.00095    0.00158
 15 Cu    0.00040   -0.00054    0.00035
 16 Cu   -0.00370    0.00169    0.05200
 17 Cu    0.00153   -0.00011    0.03571
 18 Cu    0.00185    0.00923    0.03056
 19 Cu   -0.00954    0.00032    0.04662
 20 Cu   -0.01034   -0.03158   -0.01226
 21 Cu    0.00167   -0.01659   -0.00927
 22 Cu   -0.01300   -0.00001   -0.04944
 23 Cu    0.00027    0.00009    0.00116
 24 Cu    0.00012   -0.00075    0.00036
 25 Cu    0.00020    0.00003    0.00079
 26 Cu    0.00072   -0.00102   -0.00008
 27 Cu    0.00048   -0.00025    0.00111
 28 Cu    0.00089   -0.00058    0.00064
 29 Cu    0.00018   -0.00075    0.00214
 30 Cu   -0.00468    0.00098    0.05162
 31 Cu    0.00021   -0.00141    0.03920
 32 Cu   -0.00329   -0.00476   -0.04585
 33 Cu    0.00151   -0.01597   -0.06625
 34 Cu    0.00067   -0.00019    0.00098
 35 Cu    0.00050    0.00017    0.00188
 36 Cu    0.00056    0.00012    0.00066
 37 Cu    0.00067   -0.00124   -0.00047
 38 Cu    0.00379    0.00305    0.04537
 39 Cu    0.00931   -0.00008    0.05007
 40 Cu   -0.00750   -0.00877   -0.04808
 41 Cu    0.01089   -0.01148   -0.03898
 42 Cu    0.00810   -0.00899   -0.03262
 43 Cu    0.00066    0.00021    0.00074
 44 Cu    0.00067   -0.00066    0.00042
 45 Cu    0.00098   -0.00160    0.00193
 46 Cu    0.00121   -0.00073    0.00233
 47 Cu    0.00036   -0.00059    0.00137
 48 H     0.00646    0.00588   -0.00259
 49 H    -0.00168    0.00668   -0.00299
 50 H     0.00721   -0.00031    0.00106
 51 H     0.00209   -0.01506   -0.00015
 52 H     0.00137   -0.02025    0.00092
 53 H     0.00257    0.00230   -0.00265
 54 H     0.00288    0.00566    0.00081
 55 H     0.02230    0.00882    0.00638
 56 H     0.00413    0.00723   -0.00376
 57 H    -0.00283   -0.00052   -0.00064
 58 H    -0.00128    0.00054   -0.00150
 59 H    -0.00196   -0.00364   -0.00329
 60 H     0.00218   -0.00337    0.00060
 61 H     0.00409    0.00155    0.00078
 62 H     0.00164   -0.00154    0.00091
 63 H     0.00429   -0.00351    0.00004
 64 H    -0.00004   -0.00647   -0.00142
 65 H    -0.00297   -0.00541   -0.00239
 66 O     0.00656    0.00156   -0.00172
 67 O    -0.00118   -0.01779    0.00094
 68 O     0.00230   -0.00111    0.00028
 69 O     0.01314   -0.03506    0.00369
 70 O    -0.00179   -0.00132   -0.00033
 71 O     0.00116   -0.00164    0.00309
 72 O     0.00169    0.00285   -0.00089
 73 O    -0.00215   -0.00254   -0.00279

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154126    1.470048   14.198742    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444767    3.683870   14.187599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737534    1.467857   14.200433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022756    3.683981   14.203097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302724    4.400347   16.339206    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017129    2.184733   16.329712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726887    4.417313   16.277867    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447964    2.184039   16.298567    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733357    5.919466   14.194923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019641    8.138082   14.197331    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300624    5.902290   14.205621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582098    8.144837   14.188235    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587113    6.639854   16.281655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296592    8.854646   16.312933    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018099    6.635438   16.313763    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303408    1.460151   14.203187    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583676    3.686627   14.188729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161640    4.414775   16.271740    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573452    2.199634   16.347646    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161927    5.914761   14.188223    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446025    8.138983   14.185296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725828    8.863350   16.279861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441704    6.638014   16.302098    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156221    8.863819   16.269827    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317924    1.764446   19.536680    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277979    2.608299   17.978073    ( 0.0000,  0.0000,  0.0000)
  50 H      6.546724    2.460983   19.877732    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029373    4.605324   19.657637    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194252    4.491068   18.579937    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758585    4.006507   19.617436    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388771    4.926095   18.515984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773193    1.502743   20.270324    ( 0.0000,  0.0000,  0.0000)
  56 H      4.699360    3.088840   20.297120    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355942    6.186249   19.669006    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355430    7.078267   18.558650    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100306    6.828253   20.105299    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031594    9.013752   19.665072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192306    8.951321   18.575220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793049    8.471221   19.694629    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389055    9.322003   18.519183    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665255    5.896434   20.067492    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600886    7.618899   20.077408    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477048    2.605315   19.377472    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042010    4.544549   19.578482    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342145    0.401883   19.533089    ( 0.0000,  0.0000,  0.0000)
  69 O      5.244212    2.311866   20.628768    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487035    7.026780   19.564662    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042588    8.916055   19.576122    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326094    4.846110   19.526378    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103816    6.766137   20.456761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:49  -5.33   +inf  -269.539214    2             
iter:   2  15:36:54  -5.35  -3.66  -269.539072    2             
iter:   3  15:37:58  -6.16  -3.77  -269.538086    2             
iter:   4  15:39:03  -5.96  -4.46  -269.538080    2             
iter:   5  15:40:07  -7.09  -4.78  -269.538097    2             
iter:   6  15:41:12  -7.31  -4.65  -269.538067    2             
iter:   7  15:42:17  -7.12  -4.95  -269.538059    2             
iter:   8  15:43:21  -8.20  -5.15  -269.538055    2             

Converged after 8 iterations.

Dipole moment: (46.288633, -6.609058, 0.442549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.999677
Potential:     +463.007619
External:        +0.000000
XC:            -125.252405
Entropy (-ST):   -0.523020
Local:          +10.967917
--------------------------
Free energy:   -269.799565
Extrapolated:  -269.538055

Fermi level: -1.95903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24265    0.23615
  0   296     -2.20479    0.23028
  0   297     -2.05322    0.17987
  0   298     -1.68798    0.01559

  1   295     -2.28467    0.24073
  1   296     -2.25850    0.23808
  1   297     -2.15771    0.21985
  1   298     -2.05465    0.18059



Forces in eV/Ang:
  0 Cu    0.00273   -0.00646    0.02966
  1 Cu    0.00354   -0.00050    0.04618
  2 Cu    0.00389    0.00145    0.04628
  3 Cu   -0.00232    0.00123    0.04527
  4 Cu    0.01063   -0.01228   -0.02648
  5 Cu    0.00100    0.00214   -0.00806
  6 Cu   -0.01720   -0.02150   -0.03161
  7 Cu   -0.00053   -0.01565   -0.01937
  8 Cu    0.00038   -0.00038    0.00028
  9 Cu    0.00075   -0.00056   -0.00095
 10 Cu    0.00075   -0.00061   -0.00074
 11 Cu    0.00068   -0.00040   -0.00035
 12 Cu    0.00080   -0.00046   -0.00047
 13 Cu    0.00068   -0.00037   -0.00175
 14 Cu    0.00091    0.00001   -0.00007
 15 Cu    0.00095   -0.00053   -0.00067
 16 Cu   -0.00345    0.00122    0.05058
 17 Cu    0.00152   -0.00021    0.03555
 18 Cu    0.00181    0.00896    0.03019
 19 Cu   -0.00957    0.00034    0.04633
 20 Cu   -0.01024   -0.03143   -0.01297
 21 Cu    0.00159   -0.01659   -0.00980
 22 Cu   -0.01278    0.00002   -0.04996
 23 Cu    0.00045   -0.00017    0.00001
 24 Cu    0.00058   -0.00011   -0.00053
 25 Cu    0.00039   -0.00068    0.00012
 26 Cu    0.00065   -0.00039   -0.00094
 27 Cu    0.00077   -0.00032   -0.00022
 28 Cu    0.00101   -0.00065   -0.00085
 29 Cu    0.00070   -0.00087    0.00092
 30 Cu   -0.00469    0.00117    0.05082
 31 Cu    0.00002   -0.00111    0.03786
 32 Cu   -0.00315   -0.00469   -0.04643
 33 Cu    0.00166   -0.01612   -0.06681
 34 Cu    0.00032    0.00018    0.00024
 35 Cu   -0.00004   -0.00006    0.00132
 36 Cu    0.00045   -0.00028   -0.00091
 37 Cu    0.00053   -0.00063   -0.00238
 38 Cu    0.00358    0.00271    0.04450
 39 Cu    0.00935   -0.00016    0.05022
 40 Cu   -0.00736   -0.00882   -0.04901
 41 Cu    0.01076   -0.01150   -0.04006
 42 Cu    0.00807   -0.00888   -0.03344
 43 Cu    0.00040   -0.00019   -0.00014
 44 Cu    0.00042   -0.00007   -0.00039
 45 Cu    0.00086   -0.00085    0.00042
 46 Cu    0.00065   -0.00059    0.00127
 47 Cu    0.00049   -0.00070    0.00011
 48 H     0.00715    0.00207   -0.00176
 49 H    -0.00093    0.00647   -0.00350
 50 H     0.00614   -0.00261    0.00134
 51 H    -0.00154   -0.01360   -0.00100
 52 H     0.00103   -0.01826   -0.00117
 53 H     0.00200    0.00205   -0.00191
 54 H     0.00364    0.00550    0.00025
 55 H     0.01071   -0.01107   -0.00164
 56 H     0.01465   -0.00958    0.00417
 57 H    -0.00183   -0.00091   -0.00058
 58 H    -0.00125    0.00053   -0.00157
 59 H    -0.00188   -0.00297   -0.00250
 60 H     0.00244   -0.00230    0.00043
 61 H     0.00298    0.00065    0.00263
 62 H     0.00068   -0.00126    0.00083
 63 H     0.00370   -0.00334   -0.00057
 64 H     0.00054   -0.00448   -0.00066
 65 H    -0.00359   -0.00404   -0.00337
 66 O     0.00167    0.00362   -0.00042
 67 O     0.00447   -0.00348    0.00395
 68 O    -0.00080    0.00234    0.00107
 69 O     0.00793    0.00773    0.01070
 70 O    -0.00045    0.00017    0.00080
 71 O    -0.00071   -0.00224    0.00014
 72 O     0.00195    0.00213    0.00127
 73 O    -0.00075   -0.00523   -0.00189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154160    1.470012   14.198780    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444799    3.683832   14.187639    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737576    1.467785   14.200398    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022779    3.683994   14.203058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302805    4.400259   16.339215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017230    2.184677   16.329559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726962    4.417308   16.277915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448050    2.183949   16.298534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733395    5.919433   14.194994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019673    8.138050   14.197374    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300663    5.902285   14.205660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582167    8.144809   14.188225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587157    6.639830   16.281664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296686    8.854661   16.312876    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018165    6.635387   16.313880    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303489    1.460154   14.203124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583722    3.686615   14.188705    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161684    4.414726   16.271745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573498    2.199600   16.347726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161984    5.914737   14.188282    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446101    8.138890   14.185333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725907    8.863279   16.279983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441768    6.637958   16.302303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156293    8.863792   16.269832    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318578    1.764894   19.536365    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277743    2.608860   17.978027    ( 0.0000,  0.0000,  0.0000)
  50 H      6.547399    2.461083   19.877804    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029622    4.604089   19.657764    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194434    4.489354   18.580021    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758760    4.006617   19.617112    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388918    4.926564   18.515990    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774303    1.502500   20.270381    ( 0.0000,  0.0000,  0.0000)
  56 H      4.700345    3.088479   20.297169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355666    6.186207   19.668962    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355342    7.078317   18.558521    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100113    6.827942   20.104971    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031766    9.013415   19.665130    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192656    8.951520   18.575406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793242    8.471098   19.694710    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389436    9.321731   18.519245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665276    5.895948   20.067411    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600620    7.618544   20.077243    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477561    2.605655   19.377335    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042240    4.543013   19.578617    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342368    0.401758   19.533166    ( 0.0000,  0.0000,  0.0000)
  69 O      5.245421    2.311193   20.628782    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486805    7.026748   19.564596    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042730    8.915893   19.576284    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326223    4.846277   19.526368    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103623    6.765748   20.456563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:19  -5.81   +inf  -269.538212    2             
iter:   2  15:46:23  -6.83  -4.32  -269.538221    1             
iter:   3  15:47:28  -7.42  -4.42  -269.538177    2             

Converged after 3 iterations.

Dipole moment: (46.286513, -6.599426, 0.443901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.006614
Potential:     +463.007387
External:        +0.000000
XC:            -125.250969
Entropy (-ST):   -0.523043
Local:          +10.973540
--------------------------
Free energy:   -269.799698
Extrapolated:  -269.538177

Fermi level: -1.95843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24208    0.23615
  0   296     -2.20420    0.23028
  0   297     -2.05267    0.17989
  0   298     -1.68729    0.01558

  1   295     -2.28412    0.24073
  1   296     -2.25787    0.23808
  1   297     -2.15699    0.21982
  1   298     -2.05402    0.18057



Forces in eV/Ang:
  0 Cu    0.00276   -0.00609    0.02768
  1 Cu    0.00320   -0.00085    0.04625
  2 Cu    0.00377    0.00174    0.04422
  3 Cu   -0.00198    0.00081    0.04419
  4 Cu    0.01140   -0.01260   -0.02807
  5 Cu    0.00084    0.00291   -0.00933
  6 Cu   -0.01686   -0.02198   -0.03352
  7 Cu    0.00044   -0.01468   -0.02092
  8 Cu   -0.00063    0.00027   -0.00040
  9 Cu    0.00057   -0.00041   -0.00172
 10 Cu    0.00083   -0.00010   -0.00076
 11 Cu    0.00033   -0.00104   -0.00082
 12 Cu    0.00140   -0.00167    0.00064
 13 Cu    0.00120    0.00075    0.00090
 14 Cu    0.00033   -0.00186   -0.00309
 15 Cu    0.00017    0.00068   -0.00045
 16 Cu   -0.00385    0.00131    0.05083
 17 Cu    0.00136   -0.00002    0.03333
 18 Cu    0.00214    0.00883    0.02851
 19 Cu   -0.00934    0.00030    0.04407
 20 Cu   -0.01014   -0.03083   -0.01414
 21 Cu    0.00228   -0.01766   -0.01132
 22 Cu   -0.01345   -0.00111   -0.05131
 23 Cu    0.00013   -0.00004   -0.00036
 24 Cu    0.00079    0.00071   -0.00092
 25 Cu    0.00028   -0.00054   -0.00062
 26 Cu   -0.00026    0.00026   -0.00090
 27 Cu    0.00070   -0.00050   -0.00044
 28 Cu   -0.00003   -0.00045   -0.00123
 29 Cu    0.00092    0.00055   -0.00258
 30 Cu   -0.00461    0.00148    0.04999
 31 Cu    0.00001   -0.00166    0.03837
 32 Cu   -0.00390   -0.00358   -0.04776
 33 Cu    0.00057   -0.01656   -0.06803
 34 Cu    0.00020    0.00016    0.00059
 35 Cu   -0.00018   -0.00090    0.00164
 36 Cu   -0.00091   -0.00090   -0.00031
 37 Cu   -0.00014    0.00060   -0.00164
 38 Cu    0.00365    0.00268    0.04359
 39 Cu    0.00928    0.00003    0.04727
 40 Cu   -0.00803   -0.00833   -0.04985
 41 Cu    0.01148   -0.01101   -0.04097
 42 Cu    0.00814   -0.01001   -0.03411
 43 Cu   -0.00012   -0.00012   -0.00045
 44 Cu   -0.00024    0.00103   -0.00024
 45 Cu    0.00045   -0.00016   -0.00153
 46 Cu   -0.00043    0.00031   -0.00307
 47 Cu    0.00015   -0.00056   -0.00102
 48 H     0.01092    0.00505   -0.00280
 49 H     0.00003    0.00749   -0.00587
 50 H     0.00668   -0.00341    0.00294
 51 H    -0.00218   -0.02627   -0.00012
 52 H     0.00221   -0.03573   -0.00132
 53 H     0.00126    0.00003   -0.00313
 54 H     0.00388    0.00789   -0.00022
 55 H     0.01569   -0.02492   -0.00653
 56 H     0.02625   -0.01805    0.00446
 57 H    -0.00405   -0.00102   -0.00098
 58 H    -0.00202    0.00034   -0.00085
 59 H    -0.00266   -0.00424   -0.00428
 60 H     0.00091   -0.00409    0.00130
 61 H     0.00527    0.00196    0.00407
 62 H     0.00282   -0.00109    0.00115
 63 H     0.00702   -0.00544    0.00023
 64 H     0.00478   -0.00073    0.00193
 65 H    -0.00398   -0.00533   -0.00429
 66 O     0.01683    0.01709    0.00590
 67 O    -0.00655   -0.10586    0.01284
 68 O     0.01697   -0.00927    0.00297
 69 O     0.04864   -0.00106   -0.01151
 70 O    -0.00790   -0.00797    0.00686
 71 O     0.00372   -0.00730    0.00147
 72 O     0.00442    0.00636   -0.00339
 73 O    -0.00441   -0.01603   -0.01050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154179    1.469982   14.198815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444840    3.683786   14.187646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737637    1.467712   14.200349    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022810    3.683988   14.203004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302919    4.400127   16.339248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017355    2.184631   16.329422    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727043    4.417269   16.277899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448147    2.183868   16.298484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733435    5.919399   14.195056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019721    8.138030   14.197397    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300708    5.902264   14.205692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582230    8.144785   14.188196    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587214    6.639795   16.281659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296780    8.854661   16.312787    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018250    6.635340   16.313945    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303577    1.460160   14.203071    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583767    3.686585   14.188707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161718    4.414661   16.271736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573544    2.199575   16.347791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162040    5.914710   14.188332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446174    8.138814   14.185362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725996    8.863200   16.280070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441826    6.637907   16.302447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156371    8.863749   16.269808    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319435    1.765467   19.536043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277447    2.609624   17.977623    ( 0.0000,  0.0000,  0.0000)
  50 H      6.548288    2.461152   19.877951    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029823    4.602384   19.657889    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194653    4.486992   18.580085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758945    4.006714   19.616741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389130    4.927172   18.516000    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775671    1.501807   20.270333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.701780    3.087782   20.297313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355319    6.186139   19.668900    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355219    7.078370   18.558382    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099866    6.827552   20.104574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031947    9.012993   19.665210    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193102    8.951751   18.575670    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793495    8.470949   19.694816    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389939    9.321362   18.519318    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665380    5.895446   20.067369    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600278    7.618094   20.077003    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478423    2.606350   19.377392    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042345    4.539572   19.578982    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342915    0.401452   19.533299    ( 0.0000,  0.0000,  0.0000)
  69 O      5.247461    2.310495   20.628620    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486437    7.026567   19.564654    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042933    8.915583   19.576469    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326427    4.846558   19.526297    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103346    6.765068   20.456177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:47  -5.09   +inf  -269.539566    3             
iter:   2  15:55:52  -5.58  -3.75  -269.538915    2             
iter:   3  15:56:57  -6.33  -3.86  -269.538463    2             
iter:   4  15:58:01  -5.82  -4.36  -269.538332    2             
iter:   5  15:59:06  -6.52  -4.56  -269.538377    2             
iter:   6  16:00:11  -7.26  -4.68  -269.538360    2             
iter:   7  16:01:16  -6.45  -4.83  -269.538341    2             
iter:   8  16:02:20  -7.91  -5.00  -269.538339    1             

Converged after 8 iterations.

Dipole moment: (46.288579, -6.579209, 0.441856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.997330
Potential:     +462.999066
External:        +0.000000
XC:            -125.245237
Entropy (-ST):   -0.523029
Local:          +10.966676
--------------------------
Free energy:   -269.799854
Extrapolated:  -269.538339

Fermi level: -1.95957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24319    0.23615
  0   296     -2.20531    0.23027
  0   297     -2.05376    0.17987
  0   298     -1.68854    0.01559

  1   295     -2.28528    0.24073
  1   296     -2.25900    0.23808
  1   297     -2.15829    0.21986
  1   298     -2.05526    0.18062



Forces in eV/Ang:
  0 Cu    0.00285   -0.00647    0.03008
  1 Cu    0.00392   -0.00039    0.04619
  2 Cu    0.00380    0.00141    0.04666
  3 Cu   -0.00250    0.00139    0.04529
  4 Cu    0.01087   -0.01243   -0.02659
  5 Cu    0.00091    0.00191   -0.00816
  6 Cu   -0.01715   -0.02162   -0.03133
  7 Cu   -0.00021   -0.01560   -0.01943
  8 Cu    0.00027   -0.00022    0.00068
  9 Cu    0.00085   -0.00080   -0.00047
 10 Cu    0.00109   -0.00006    0.00027
 11 Cu    0.00113   -0.00109    0.00034
 12 Cu    0.00074   -0.00019   -0.00025
 13 Cu   -0.00043   -0.00057   -0.00050
 14 Cu    0.00076   -0.00071    0.00109
 15 Cu    0.00134   -0.00046    0.00004
 16 Cu   -0.00323    0.00095    0.05029
 17 Cu    0.00154   -0.00033    0.03603
 18 Cu    0.00182    0.00890    0.03046
 19 Cu   -0.00958    0.00036    0.04662
 20 Cu   -0.01014   -0.03132   -0.01324
 21 Cu    0.00171   -0.01658   -0.00981
 22 Cu   -0.01266   -0.00004   -0.04977
 23 Cu    0.00055   -0.00033    0.00000
 24 Cu    0.00095    0.00032   -0.00031
 25 Cu    0.00050   -0.00116    0.00037
 26 Cu    0.00040   -0.00010   -0.00055
 27 Cu    0.00107   -0.00008    0.00077
 28 Cu    0.00091   -0.00120    0.00019
 29 Cu    0.00112   -0.00065    0.00082
 30 Cu   -0.00472    0.00129    0.05090
 31 Cu   -0.00018   -0.00089    0.03768
 32 Cu   -0.00314   -0.00455   -0.04656
 33 Cu    0.00150   -0.01627   -0.06667
 34 Cu   -0.00018    0.00026    0.00074
 35 Cu   -0.00051   -0.00022    0.00180
 36 Cu    0.00071   -0.00021   -0.00088
 37 Cu    0.00059   -0.00053   -0.00109
 38 Cu    0.00335    0.00260    0.04445
 39 Cu    0.00934   -0.00020    0.05071
 40 Cu   -0.00719   -0.00898   -0.04939
 41 Cu    0.01077   -0.01159   -0.04046
 42 Cu    0.00804   -0.00870   -0.03355
 43 Cu    0.00006   -0.00043   -0.00001
 44 Cu    0.00004    0.00067    0.00017
 45 Cu    0.00066   -0.00000    0.00016
 46 Cu   -0.00004   -0.00016    0.00080
 47 Cu    0.00057   -0.00100    0.00125
 48 H     0.00569    0.00430   -0.00228
 49 H     0.00109    0.00631   -0.00520
 50 H     0.00445   -0.00483    0.00349
 51 H    -0.00211   -0.01688   -0.00152
 52 H    -0.00132   -0.02101    0.01013
 53 H     0.00236    0.00295   -0.00149
 54 H     0.00521    0.00582    0.00007
 55 H     0.01304   -0.01424   -0.00066
 56 H     0.02406   -0.02367    0.01091
 57 H     0.00101   -0.00395    0.00038
 58 H    -0.00055    0.00031    0.00571
 59 H     0.00082   -0.00351   -0.00272
 60 H    -0.00047   -0.00035    0.00107
 61 H     0.00249   -0.00014    0.00282
 62 H     0.00114    0.00161    0.00107
 63 H     0.00337   -0.00327    0.00226
 64 H     0.00010   -0.00749   -0.00105
 65 H    -0.00367   -0.00508   -0.00397
 66 O     0.00412   -0.00163   -0.00653
 67 O     0.00309    0.00424   -0.01211
 68 O    -0.00494    0.00152   -0.00345
 69 O     0.00199    0.01930    0.00758
 70 O    -0.00317    0.00603   -0.00725
 71 O     0.00481   -0.00139   -0.00028
 72 O     0.00303    0.00137    0.00082
 73 O    -0.00334   -0.00180   -0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154206    1.469947   14.198868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444904    3.683718   14.187642    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737726    1.467636   14.200306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022870    3.683954   14.202959    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303052    4.399991   16.339275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017470    2.184569   16.329272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727145    4.417212   16.277912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448279    2.183776   16.298436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733490    5.919356   14.195119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019793    8.138018   14.197413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300766    5.902214   14.205733    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582305    8.144759   14.188152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587300    6.639758   16.281674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296899    8.854630   16.312703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018364    6.635277   16.314033    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303660    1.460173   14.203036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583798    3.686550   14.188756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161769    4.414589   16.271706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573606    2.199537   16.347827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162097    5.914671   14.188382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446249    8.138756   14.185396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726101    8.863122   16.280161    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441883    6.637852   16.302612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156464    8.863681   16.269817    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320443    1.766151   19.535658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277183    2.610548   17.977101    ( 0.0000,  0.0000,  0.0000)
  50 H      6.549291    2.461095   19.878186    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029971    4.600237   19.657976    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194840    4.484078   18.580410    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759193    4.006889   19.616328    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389478    4.927933   18.516011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777384    1.500744   20.270267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.703842    3.086473   20.297737    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354995    6.185970   19.668849    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355080    7.078431   18.558388    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099639    6.827069   20.104104    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032119    9.012561   19.665318    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193615    8.951980   18.576007    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793778    8.470841   19.694949    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390532    9.320908   18.519449    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665488    5.894749   20.067299    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599840    7.617511   20.076658    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479393    2.607004   19.377276    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042530    4.536220   19.579039    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343337    0.401184   19.533343    ( 0.0000,  0.0000,  0.0000)
  69 O      5.249568    2.310290   20.628650    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485984    7.026540   19.564527    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043261    8.915236   19.576649    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326711    4.846875   19.526247    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102983    6.764337   20.455779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:16  -5.10   +inf  -269.539261    3             
iter:   2  16:05:21  -5.88  -3.89  -269.539017    2             
iter:   3  16:06:26  -6.48  -3.94  -269.538673    2             
iter:   4  16:07:30  -5.52  -4.31  -269.538607    3             
iter:   5  16:08:35  -6.93  -4.44  -269.538600    2             
iter:   6  16:09:40  -6.65  -4.57  -269.538549    2             
iter:   7  16:10:45  -6.61  -4.83  -269.538539    2             
iter:   8  16:11:49  -7.95  -4.95  -269.538535    2             

Converged after 8 iterations.

Dipole moment: (46.288804, -6.553961, 0.442613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.004033
Potential:     +463.003553
External:        +0.000000
XC:            -125.245600
Entropy (-ST):   -0.523033
Local:          +10.969061
--------------------------
Free energy:   -269.800051
Extrapolated:  -269.538535

Fermi level: -1.95945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24308    0.23615
  0   296     -2.20518    0.23027
  0   297     -2.05365    0.17987
  0   298     -1.68836    0.01558

  1   295     -2.28523    0.24074
  1   296     -2.25885    0.23808
  1   297     -2.15800    0.21982
  1   298     -2.05515    0.18063



Forces in eV/Ang:
  0 Cu    0.00266   -0.00631    0.02789
  1 Cu    0.00309   -0.00082    0.04589
  2 Cu    0.00387    0.00151    0.04444
  3 Cu   -0.00203    0.00083    0.04424
  4 Cu    0.01069   -0.01227   -0.02760
  5 Cu    0.00066    0.00246   -0.00826
  6 Cu   -0.01667   -0.02146   -0.03344
  7 Cu    0.00008   -0.01561   -0.02068
  8 Cu    0.00082   -0.00038   -0.00040
  9 Cu    0.00068    0.00003   -0.00096
 10 Cu    0.00011   -0.00077   -0.00037
 11 Cu   -0.00021    0.00016   -0.00012
 12 Cu    0.00016   -0.00001   -0.00005
 13 Cu    0.00010   -0.00061    0.00040
 14 Cu    0.00064   -0.00011   -0.00129
 15 Cu    0.00126   -0.00018   -0.00176
 16 Cu   -0.00377    0.00155    0.05067
 17 Cu    0.00148   -0.00012    0.03362
 18 Cu    0.00202    0.00904    0.02863
 19 Cu   -0.00940    0.00029    0.04450
 20 Cu   -0.01030   -0.03155   -0.01321
 21 Cu    0.00199   -0.01673   -0.01051
 22 Cu   -0.01295   -0.00038   -0.05029
 23 Cu    0.00023    0.00041    0.00011
 24 Cu    0.00025   -0.00080   -0.00054
 25 Cu    0.00008   -0.00016   -0.00006
 26 Cu    0.00045   -0.00077   -0.00066
 27 Cu    0.00063   -0.00022   -0.00172
 28 Cu    0.00036   -0.00112   -0.00085
 29 Cu    0.00062   -0.00076   -0.00119
 30 Cu   -0.00463    0.00123    0.04993
 31 Cu    0.00011   -0.00155    0.03803
 32 Cu   -0.00307   -0.00424   -0.04765
 33 Cu    0.00132   -0.01632   -0.06734
 34 Cu    0.00027   -0.00082    0.00011
 35 Cu    0.00088    0.00020    0.00038
 36 Cu    0.00145   -0.00006   -0.00183
 37 Cu    0.00036   -0.00129   -0.00278
 38 Cu    0.00370    0.00293    0.04377
 39 Cu    0.00920   -0.00003    0.04775
 40 Cu   -0.00746   -0.00884   -0.04889
 41 Cu    0.01138   -0.01154   -0.03986
 42 Cu    0.00816   -0.00953   -0.03307
 43 Cu    0.00069    0.00004   -0.00040
 44 Cu    0.00041    0.00006   -0.00004
 45 Cu    0.00097   -0.00025   -0.00153
 46 Cu    0.00095   -0.00075   -0.00191
 47 Cu    0.00047   -0.00059   -0.00101
 48 H     0.00601    0.00518   -0.00330
 49 H     0.00233    0.00593   -0.00890
 50 H     0.00620   -0.00302    0.00305
 51 H     0.00290   -0.01845   -0.00272
 52 H    -0.00063   -0.02303    0.00240
 53 H     0.00282    0.00421   -0.00175
 54 H     0.00593    0.00590    0.00027
 55 H     0.02986    0.01206    0.01234
 56 H     0.00349    0.00539   -0.00051
 57 H    -0.00106   -0.00011   -0.00000
 58 H    -0.00176    0.00070   -0.00019
 59 H     0.00049   -0.00404   -0.00257
 60 H     0.00274    0.00022    0.00092
 61 H     0.00295   -0.00072   -0.00174
 62 H     0.00041    0.00145    0.00139
 63 H     0.00326   -0.00318   -0.00046
 64 H    -0.00109   -0.01070   -0.00230
 65 H    -0.00363   -0.00644   -0.00432
 66 O     0.00152   -0.00515    0.00115
 67 O    -0.00487    0.01037   -0.00236
 68 O    -0.00362    0.00161    0.00041
 69 O     0.00953   -0.04336    0.00838
 70 O     0.00107    0.00052    0.00189
 71 O     0.00148    0.00168    0.00630
 72 O     0.00202    0.00242    0.00270
 73 O    -0.00235    0.00012    0.00003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154258    1.469900   14.198907    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444987    3.683652   14.187612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737816    1.467539   14.200253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022924    3.683925   14.202910    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303185    4.399862   16.339291    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017586    2.184494   16.329131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727264    4.417151   16.277894    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448440    2.183679   16.298344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733551    5.919325   14.195187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019872    8.137985   14.197415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300827    5.902164   14.205770    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582392    8.144712   14.188092    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587402    6.639716   16.281647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297027    8.854574   16.312602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018494    6.635196   16.314091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303749    1.460163   14.203005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583853    3.686520   14.188818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161857    4.414516   16.271630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573676    2.199464   16.347779    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162173    5.914634   14.188422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446334    8.138699   14.185431    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726233    8.863039   16.280217    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441965    6.637776   16.302731    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156569    8.863599   16.269805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321619    1.766960   19.535148    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277019    2.611597   17.976506    ( 0.0000,  0.0000,  0.0000)
  50 H      6.550408    2.460935   19.878494    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030206    4.597560   19.657989    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195014    4.480507   18.580799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759529    4.007190   19.615857    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389994    4.928865   18.516024    ( 0.0000,  0.0000,  0.0000)
  55 H      4.779949    1.500004   20.270533    ( 0.0000,  0.0000,  0.0000)
  56 H      4.706034    3.085309   20.298143    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354638    6.185801   19.668795    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354892    7.078514   18.558385    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099428    6.826474   20.103553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032371    9.012138   19.665453    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194213    8.952194   18.576296    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794068    8.470776   19.695119    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391224    9.320360   18.519565    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665569    5.893755   20.067162    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599302    7.616746   20.076192    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480381    2.607490   19.377130    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042589    4.533115   19.579033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343653    0.400967   19.533399    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251989    2.308896   20.628889    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485555    7.026530   19.564450    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043637    8.914945   19.577004    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327055    4.847263   19.526270    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102554    6.763605   20.455377    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:45  -5.05   +inf  -269.539834    3             
iter:   2  16:14:50  -5.71  -3.80  -269.539263    2             
iter:   3  16:15:55  -6.44  -3.89  -269.538942    2             
iter:   4  16:16:59  -5.62  -4.32  -269.538829    3             
iter:   5  16:18:04  -6.41  -4.44  -269.538903    2             
iter:   6  16:19:09  -6.70  -4.59  -269.538830    2             
iter:   7  16:20:14  -6.35  -4.76  -269.538797    2             
iter:   8  16:21:18  -7.74  -4.98  -269.538797    2             

Converged after 8 iterations.

Dipole moment: (46.289456, -6.530036, 0.441882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.979719
Potential:     +462.983852
External:        +0.000000
XC:            -125.251760
Entropy (-ST):   -0.523019
Local:          +10.970341
--------------------------
Free energy:   -269.800307
Extrapolated:  -269.538797

Fermi level: -1.95959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24318    0.23615
  0   296     -2.20530    0.23027
  0   297     -2.05374    0.17985
  0   298     -1.68859    0.01560

  1   295     -2.28541    0.24074
  1   296     -2.25896    0.23807
  1   297     -2.15831    0.21986
  1   298     -2.05538    0.18067



Forces in eV/Ang:
  0 Cu    0.00283   -0.00639    0.02992
  1 Cu    0.00378   -0.00047    0.04610
  2 Cu    0.00385    0.00146    0.04649
  3 Cu   -0.00243    0.00131    0.04515
  4 Cu    0.01073   -0.01240   -0.02659
  5 Cu    0.00078    0.00177   -0.00767
  6 Cu   -0.01680   -0.02144   -0.03146
  7 Cu   -0.00010   -0.01589   -0.01967
  8 Cu    0.00065   -0.00022    0.00030
  9 Cu    0.00064   -0.00033   -0.00042
 10 Cu    0.00049   -0.00006    0.00036
 11 Cu    0.00059   -0.00042    0.00044
 12 Cu    0.00022    0.00031    0.00055
 13 Cu   -0.00077   -0.00091    0.00024
 14 Cu    0.00008    0.00044   -0.00105
 15 Cu    0.00118   -0.00049   -0.00034
 16 Cu   -0.00328    0.00100    0.05038
 17 Cu    0.00159   -0.00034    0.03597
 18 Cu    0.00181    0.00887    0.03034
 19 Cu   -0.00960    0.00038    0.04658
 20 Cu   -0.01022   -0.03165   -0.01279
 21 Cu    0.00173   -0.01630   -0.00934
 22 Cu   -0.01254   -0.00007   -0.04914
 23 Cu    0.00053    0.00000   -0.00020
 24 Cu    0.00044   -0.00038   -0.00045
 25 Cu    0.00014   -0.00080    0.00013
 26 Cu    0.00034   -0.00030   -0.00030
 27 Cu    0.00095   -0.00038    0.00045
 28 Cu    0.00038   -0.00138    0.00058
 29 Cu    0.00025   -0.00078    0.00115
 30 Cu   -0.00475    0.00135    0.05074
 31 Cu   -0.00012   -0.00097    0.03768
 32 Cu   -0.00280   -0.00449   -0.04667
 33 Cu    0.00154   -0.01630   -0.06627
 34 Cu   -0.00022   -0.00048    0.00042
 35 Cu    0.00012    0.00002    0.00022
 36 Cu    0.00191    0.00025    0.00030
 37 Cu    0.00056   -0.00081   -0.00112
 38 Cu    0.00340    0.00263    0.04446
 39 Cu    0.00930   -0.00017    0.05058
 40 Cu   -0.00686   -0.00919   -0.04877
 41 Cu    0.01088   -0.01180   -0.03972
 42 Cu    0.00818   -0.00866   -0.03275
 43 Cu    0.00030   -0.00035   -0.00064
 44 Cu    0.00022    0.00052   -0.00016
 45 Cu    0.00060   -0.00021    0.00156
 46 Cu    0.00091   -0.00054    0.00115
 47 Cu    0.00071   -0.00068    0.00094
 48 H     0.00832    0.00069   -0.00325
 49 H     0.00337    0.00576   -0.00943
 50 H     0.00937   -0.00313    0.00229
 51 H    -0.00142   -0.01733   -0.00266
 52 H     0.00076   -0.02357   -0.00817
 53 H     0.00179    0.00389   -0.00194
 54 H     0.00623    0.00577    0.00320
 55 H     0.01901   -0.00710    0.00566
 56 H     0.00586   -0.00027    0.00296
 57 H    -0.00265    0.00362   -0.00029
 58 H    -0.00237    0.00104   -0.00346
 59 H    -0.00228   -0.00354   -0.00125
 60 H     0.00593    0.00091    0.00090
 61 H     0.00158   -0.00188    0.00261
 62 H    -0.00140    0.00024    0.00167
 63 H     0.00285   -0.00333   -0.00183
 64 H    -0.00069   -0.00774   -0.00154
 65 H    -0.00426   -0.00567   -0.00521
 66 O    -0.00676    0.00061   -0.00195
 67 O     0.00201    0.01632    0.01148
 68 O    -0.00121    0.00302   -0.00026
 69 O     0.01631   -0.01303    0.01472
 70 O     0.00496   -0.00488    0.00580
 71 O    -0.00330    0.00091   -0.00230
 72 O     0.00121    0.00338   -0.00044
 73 O     0.00058   -0.00640   -0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154334    1.469844   14.198953    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445092    3.683575   14.187570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737921    1.467439   14.200213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022995    3.683882   14.202874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303321    4.399750   16.339315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017677    2.184390   16.328995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727386    4.417105   16.277848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448637    2.183567   16.298246    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733630    5.919293   14.195251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019966    8.137939   14.197405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300891    5.902089   14.205809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582491    8.144654   14.188024    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587537    6.639663   16.281638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297169    8.854476   16.312525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018632    6.635093   16.314191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303830    1.460137   14.202987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583912    3.686492   14.188890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162005    4.414451   16.271569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573763    2.199366   16.347684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162261    5.914585   14.188442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446427    8.138659   14.185464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726385    8.862950   16.280331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442077    6.637683   16.302892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156696    8.863498   16.269831    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323079    1.767775   19.534494    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277003    2.612800   17.975767    ( 0.0000,  0.0000,  0.0000)
  50 H      6.551782    2.460649   19.878868    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030403    4.594279   19.657914    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195217    4.476121   18.580918    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759935    4.007630   19.615311    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390725    4.929998   18.516139    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783185    1.499021   20.270984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.708458    3.084133   20.298646    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354188    6.185756   19.668731    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354624    7.078635   18.558263    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099143    6.825757   20.102951    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032828    9.011751   19.665621    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194869    8.952352   18.576672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794310    8.470723   19.695343    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392021    9.319696   18.519616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665630    5.892498   20.066971    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598620    7.615786   20.075547    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481124    2.607971   19.376857    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042720    4.530512   19.579410    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343921    0.400857   19.533446    ( 0.0000,  0.0000,  0.0000)
  69 O      5.255008    2.307062   20.629597    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485283    7.026360   19.564564    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043910    8.914693   19.577290    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327446    4.847767   19.526278    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102143    6.762654   20.454894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:15  -5.02   +inf  -269.539979    3             
iter:   2  16:24:20  -5.59  -3.75  -269.539770    3             
iter:   3  16:25:24  -6.30  -3.81  -269.539186    2             
iter:   4  16:26:29  -5.83  -4.27  -269.539109    3             
iter:   5  16:27:34  -6.55  -4.38  -269.539181    2             
iter:   6  16:28:38  -6.76  -4.42  -269.539117    2             
iter:   7  16:29:43  -6.43  -4.73  -269.539091    2             
iter:   8  16:30:48  -7.97  -4.83  -269.539082    2             

Converged after 8 iterations.

Dipole moment: (46.288015, -6.503734, 0.441955) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.941457
Potential:     +462.947608
External:        +0.000000
XC:            -125.252291
Entropy (-ST):   -0.523049
Local:          +10.968581
--------------------------
Free energy:   -269.800606
Extrapolated:  -269.539082

Fermi level: -1.96012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24371    0.23615
  0   296     -2.20586    0.23027
  0   297     -2.05428    0.17986
  0   298     -1.68901    0.01558

  1   295     -2.28602    0.24075
  1   296     -2.25943    0.23807
  1   297     -2.15862    0.21980
  1   298     -2.05591    0.18068



Forces in eV/Ang:
  0 Cu    0.00263   -0.00624    0.02747
  1 Cu    0.00303   -0.00085    0.04556
  2 Cu    0.00390    0.00155    0.04399
  3 Cu   -0.00199    0.00079    0.04385
  4 Cu    0.01074   -0.01233   -0.02802
  5 Cu    0.00055    0.00242   -0.00825
  6 Cu   -0.01633   -0.02140   -0.03352
  7 Cu    0.00033   -0.01569   -0.02107
  8 Cu    0.00074   -0.00032   -0.00073
  9 Cu    0.00018    0.00028   -0.00101
 10 Cu   -0.00007   -0.00066   -0.00041
 11 Cu   -0.00014    0.00022   -0.00038
 12 Cu   -0.00001   -0.00076    0.00088
 13 Cu   -0.00008   -0.00021    0.00142
 14 Cu    0.00072   -0.00051   -0.00030
 15 Cu    0.00098   -0.00011   -0.00197
 16 Cu   -0.00380    0.00160    0.05034
 17 Cu    0.00148   -0.00017    0.03317
 18 Cu    0.00205    0.00904    0.02822
 19 Cu   -0.00938    0.00025    0.04407
 20 Cu   -0.01030   -0.03181   -0.01330
 21 Cu    0.00206   -0.01666   -0.01056
 22 Cu   -0.01287   -0.00056   -0.05004
 23 Cu    0.00012    0.00067   -0.00040
 24 Cu   -0.00006   -0.00099   -0.00038
 25 Cu    0.00009    0.00001   -0.00028
 26 Cu    0.00037   -0.00051   -0.00020
 27 Cu    0.00057    0.00005   -0.00198
 28 Cu    0.00014   -0.00134   -0.00152
 29 Cu    0.00059   -0.00027   -0.00214
 30 Cu   -0.00463    0.00125    0.04946
 31 Cu    0.00013   -0.00157    0.03771
 32 Cu   -0.00284   -0.00401   -0.04794
 33 Cu    0.00124   -0.01640   -0.06719
 34 Cu    0.00028   -0.00127   -0.00029
 35 Cu    0.00119    0.00012   -0.00122
 36 Cu    0.00157   -0.00047   -0.00208
 37 Cu    0.00051   -0.00094   -0.00448
 38 Cu    0.00371    0.00296    0.04347
 39 Cu    0.00917   -0.00006    0.04731
 40 Cu   -0.00714   -0.00902   -0.04887
 41 Cu    0.01148   -0.01173   -0.03976
 42 Cu    0.00832   -0.00957   -0.03293
 43 Cu    0.00073    0.00003   -0.00072
 44 Cu    0.00046   -0.00010   -0.00008
 45 Cu    0.00074   -0.00029   -0.00260
 46 Cu    0.00098   -0.00024   -0.00365
 47 Cu    0.00051   -0.00047   -0.00208
 48 H     0.00522    0.00178   -0.00404
 49 H     0.00349    0.00497   -0.01189
 50 H     0.00563   -0.00522    0.00468
 51 H    -0.00567   -0.01386   -0.00070
 52 H    -0.00022   -0.02143    0.00424
 53 H    -0.00002    0.00264   -0.00217
 54 H     0.00661    0.00522    0.00316
 55 H     0.00573   -0.02830   -0.00183
 56 H     0.02104   -0.02448    0.01509
 57 H     0.00208   -0.00137    0.00090
 58 H    -0.00106    0.00058    0.00443
 59 H    -0.00429   -0.00291    0.00066
 60 H    -0.00005    0.00333    0.00171
 61 H     0.00060   -0.00211    0.00219
 62 H    -0.00212    0.00193    0.00164
 63 H     0.00170   -0.00297   -0.00080
 64 H    -0.00078   -0.00450   -0.00102
 65 H    -0.00196   -0.00773   -0.00356
 66 O     0.00377    0.00112    0.00089
 67 O     0.01115    0.00943   -0.00399
 68 O    -0.00145    0.00241   -0.00069
 69 O     0.00959    0.04193    0.00856
 70 O    -0.00145    0.00350   -0.00399
 71 O     0.00427   -0.00090   -0.00276
 72 O     0.00227   -0.00019    0.00092
 73 O     0.00089   -0.00461   -0.00476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154443    1.469774   14.198967    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445206    3.683509   14.187494    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738019    1.467313   14.200158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023057    3.683849   14.202822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303445    4.399630   16.339350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017762    2.184284   16.328910    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727534    4.417040   16.277804    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448859    2.183453   16.298087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733712    5.919286   14.195304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020057    8.137858   14.197385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300958    5.902024   14.205834    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582605    8.144576   14.187952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587691    6.639615   16.281566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297317    8.854339   16.312406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018791    6.634987   16.314219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303920    1.460064   14.202961    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584015    3.686471   14.188921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162204    4.414369   16.271443    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573867    2.199236   16.347401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162376    5.914540   14.188437    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446536    8.138616   14.185501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726565    8.862855   16.280362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442224    6.637581   16.302927    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156841    8.863386   16.269796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324739    1.768613   19.533607    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277202    2.614091   17.974991    ( 0.0000,  0.0000,  0.0000)
  50 H      6.553233    2.460116   19.879391    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030404    4.590432   19.657813    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195422    4.470882   18.581192    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760367    4.008194   19.614662    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391719    4.931346   18.516361    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786715    1.496967   20.271363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.711739    3.082045   20.299709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353805    6.185671   19.668697    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354312    7.078784   18.558295    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098704    6.824927   20.102351    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033300    9.011501   19.665859    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195557    8.952442   18.577129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794462    8.470751   19.695625    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392902    9.318909   18.519627    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665668    5.891064   20.066734    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597862    7.614525   20.074760    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481944    2.608425   19.376471    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043283    4.528203   19.579648    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344114    0.400858   19.533468    ( 0.0000,  0.0000,  0.0000)
  69 O      5.258506    2.306787   20.630583    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484948    7.026325   19.564529    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044356    8.914431   19.577481    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327934    4.848271   19.526320    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101766    6.761522   20.454224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:53  -4.87   +inf  -269.540583    3             
iter:   2  16:36:57  -5.76  -3.78  -269.539893    3             
iter:   3  16:38:02  -6.37  -3.91  -269.539632    2             
iter:   4  16:39:06  -5.82  -4.14  -269.539429    3             
iter:   5  16:40:11  -5.94  -4.28  -269.539560    2             
iter:   6  16:41:16  -6.52  -4.49  -269.539458    2             
iter:   7  16:42:21  -6.03  -4.61  -269.539432    2             
iter:   8  16:43:26  -7.62  -4.78  -269.539429    2             

Converged after 8 iterations.

Dipole moment: (46.287130, -6.473534, 0.441026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.975941
Potential:     +462.975310
External:        +0.000000
XC:            -125.246692
Entropy (-ST):   -0.523027
Local:          +10.969408
--------------------------
Free energy:   -269.800942
Extrapolated:  -269.539429

Fermi level: -1.96020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24372    0.23614
  0   296     -2.20593    0.23027
  0   297     -2.05431    0.17983
  0   298     -1.68920    0.01560

  1   295     -2.28616    0.24075
  1   296     -2.25947    0.23806
  1   297     -2.15895    0.21987
  1   298     -2.05612    0.18074



Forces in eV/Ang:
  0 Cu    0.00288   -0.00630    0.03057
  1 Cu    0.00403   -0.00037    0.04583
  2 Cu    0.00386    0.00149    0.04703
  3 Cu   -0.00256    0.00149    0.04508
  4 Cu    0.01097   -0.01268   -0.02663
  5 Cu    0.00089    0.00132   -0.00767
  6 Cu   -0.01673   -0.02156   -0.03066
  7 Cu   -0.00002   -0.01609   -0.01959
  8 Cu    0.00021   -0.00020   -0.00004
  9 Cu    0.00037   -0.00026   -0.00016
 10 Cu    0.00086    0.00047    0.00013
 11 Cu    0.00124   -0.00085    0.00058
 12 Cu    0.00060   -0.00054    0.00040
 13 Cu   -0.00092   -0.00011    0.00150
 14 Cu    0.00018   -0.00028    0.00197
 15 Cu    0.00085   -0.00009    0.00122
 16 Cu   -0.00301    0.00072    0.04990
 17 Cu    0.00167   -0.00051    0.03659
 18 Cu    0.00169    0.00874    0.03062
 19 Cu   -0.00964    0.00041    0.04722
 20 Cu   -0.01013   -0.03177   -0.01283
 21 Cu    0.00161   -0.01610   -0.00904
 22 Cu   -0.01230    0.00008   -0.04868
 23 Cu    0.00058   -0.00023   -0.00087
 24 Cu    0.00039   -0.00005   -0.00049
 25 Cu    0.00041   -0.00098    0.00032
 26 Cu    0.00018    0.00014    0.00016
 27 Cu    0.00095   -0.00047    0.00053
 28 Cu    0.00035   -0.00149    0.00070
 29 Cu    0.00057   -0.00040    0.00024
 30 Cu   -0.00481    0.00147    0.05077
 31 Cu   -0.00025   -0.00071    0.03711
 32 Cu   -0.00259   -0.00459   -0.04656
 33 Cu    0.00161   -0.01645   -0.06597
 34 Cu   -0.00059   -0.00034    0.00002
 35 Cu   -0.00047   -0.00014   -0.00072
 36 Cu    0.00124    0.00003    0.00081
 37 Cu    0.00076    0.00009   -0.00225
 38 Cu    0.00326    0.00250    0.04436
 39 Cu    0.00926   -0.00025    0.05153
 40 Cu   -0.00628   -0.00937   -0.04891
 41 Cu    0.01066   -0.01192   -0.03983
 42 Cu    0.00842   -0.00821   -0.03295
 43 Cu   -0.00014   -0.00030   -0.00069
 44 Cu   -0.00000    0.00045   -0.00070
 45 Cu    0.00003   -0.00027    0.00037
 46 Cu    0.00030    0.00014    0.00078
 47 Cu    0.00071   -0.00097    0.00118
 48 H     0.00258    0.00384   -0.00528
 49 H     0.00356    0.00455   -0.01059
 50 H     0.00410   -0.00382    0.00608
 51 H     0.01075   -0.01033    0.00017
 52 H     0.00081   -0.01973    0.00900
 53 H    -0.00313   -0.00085   -0.00261
 54 H     0.00736    0.00533    0.00117
 55 H     0.03328    0.01977    0.02153
 56 H    -0.00583    0.01325    0.00155
 57 H     0.00291    0.00023    0.00077
 58 H    -0.00059    0.00069    0.00273
 59 H    -0.00231   -0.00206    0.00049
 60 H    -0.00130    0.00570    0.00186
 61 H     0.00098   -0.00150   -0.00595
 62 H    -0.00188    0.00440    0.00134
 63 H     0.00108   -0.00305    0.00009
 64 H    -0.00279   -0.00551   -0.00348
 65 H     0.00161   -0.01062   -0.00141
 66 O     0.01334   -0.00107   -0.00361
 67 O    -0.01087   -0.00041   -0.01013
 68 O     0.00200   -0.00210   -0.00198
 69 O     0.01100   -0.06023   -0.00438
 70 O    -0.00022    0.00264   -0.00180
 71 O     0.00651    0.00410    0.00746
 72 O     0.00628    0.00111    0.00178
 73 O    -0.00435    0.00032   -0.00252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154565    1.469692   14.198975    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445338    3.683433   14.187413    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738150    1.467205   14.200109    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023168    3.683781   14.202792    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303588    4.399497   16.339389    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017807    2.184177   16.328886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727689    4.416964   16.277849    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449111    2.183336   16.297986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733819    5.919270   14.195324    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020166    8.137774   14.197347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301042    5.901922   14.205868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582728    8.144502   14.187888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587886    6.639548   16.281522    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297480    8.854145   16.312324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018972    6.634869   16.314262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303983    1.459977   14.202935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584098    3.686445   14.188927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162452    4.414288   16.271357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574001    2.199111   16.347009    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162487    5.914482   14.188403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446645    8.138592   14.185514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726746    8.862751   16.280417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442383    6.637485   16.303001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157014    8.863237   16.269820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326518    1.769587   19.532447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277602    2.615520   17.974013    ( 0.0000,  0.0000,  0.0000)
  50 H      6.554783    2.459390   19.880154    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030862    4.586107   19.657719    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195668    4.464762   18.581839    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760686    4.008740   19.613887    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393035    4.932933   18.516627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.791695    1.495716   20.272639    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714837    3.080498   20.300842    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353537    6.185603   19.668694    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353971    7.078965   18.558435    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098169    6.824004   20.101757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033730    9.011496   19.666178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196295    8.952477   18.577341    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794531    8.470969   19.695963    ( 0.0000,  0.0000,  0.0000)
  63 H      1.393845    9.317984   18.519636    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665593    5.889388   20.066345    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597166    7.612807   20.073904    ( 0.0000,  0.0000,  0.0000)
  66 O      7.483286    2.608796   19.375843    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043406    4.525835   19.579469    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344378    0.400784   19.533407    ( 0.0000,  0.0000,  0.0000)
  69 O      5.262551    2.304004   20.631366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484595    7.026404   19.564418    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045084    8.914354   19.577990    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328693    4.848828   19.526436    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101206    6.760392   20.453441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:22  -4.66   +inf  -269.541565    3             
iter:   2  16:46:27  -5.42  -3.67  -269.540951    2             
iter:   3  16:47:31  -6.11  -3.72  -269.540087    2             
iter:   4  16:48:36  -5.02  -4.14  -269.540096    3             
iter:   5  16:49:41  -6.55  -4.23  -269.539910    2             
iter:   6  16:50:46  -6.08  -4.38  -269.539777    2             
iter:   7  16:51:50  -6.31  -4.64  -269.539773    2             
iter:   8  16:52:55  -7.45  -4.76  -269.539772    2             

Converged after 8 iterations.

Dipole moment: (46.286936, -6.458828, 0.442906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.976611
Potential:     +462.980529
External:        +0.000000
XC:            -125.254331
Entropy (-ST):   -0.523041
Local:          +10.972161
--------------------------
Free energy:   -269.801293
Extrapolated:  -269.539772

Fermi level: -1.95946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24307    0.23615
  0   296     -2.20525    0.23028
  0   297     -2.05360    0.17985
  0   298     -1.68831    0.01558

  1   295     -2.28559    0.24077
  1   296     -2.25867    0.23805
  1   297     -2.15790    0.21979
  1   298     -2.05540    0.18075



Forces in eV/Ang:
  0 Cu    0.00252   -0.00615    0.02700
  1 Cu    0.00275   -0.00101    0.04583
  2 Cu    0.00389    0.00157    0.04356
  3 Cu   -0.00184    0.00056    0.04375
  4 Cu    0.01097   -0.01245   -0.02868
  5 Cu    0.00045    0.00245   -0.00870
  6 Cu   -0.01597   -0.02152   -0.03409
  7 Cu    0.00072   -0.01576   -0.02186
  8 Cu    0.00049   -0.00027   -0.00136
  9 Cu    0.00005    0.00081   -0.00046
 10 Cu   -0.00013   -0.00048   -0.00065
 11 Cu   -0.00047    0.00048   -0.00003
 12 Cu    0.00066   -0.00185    0.00243
 13 Cu    0.00062    0.00052    0.00372
 14 Cu    0.00055   -0.00121   -0.00274
 15 Cu    0.00059    0.00049   -0.00006
 16 Cu   -0.00397    0.00186    0.05067
 17 Cu    0.00147   -0.00012    0.03266
 18 Cu    0.00214    0.00909    0.02795
 19 Cu   -0.00927    0.00018    0.04361
 20 Cu   -0.01016   -0.03199   -0.01349
 21 Cu    0.00225   -0.01674   -0.01090
 22 Cu   -0.01296   -0.00072   -0.05033
 23 Cu   -0.00007    0.00019   -0.00006
 24 Cu   -0.00037   -0.00095   -0.00008
 25 Cu    0.00016    0.00034   -0.00001
 26 Cu    0.00020   -0.00044    0.00022
 27 Cu    0.00045   -0.00102   -0.00138
 28 Cu   -0.00037   -0.00048   -0.00065
 29 Cu    0.00064    0.00012   -0.00298
 30 Cu   -0.00453    0.00125    0.04948
 31 Cu    0.00020   -0.00183    0.03810
 32 Cu   -0.00270   -0.00383   -0.04844
 33 Cu    0.00108   -0.01663   -0.06767
 34 Cu    0.00026   -0.00134   -0.00058
 35 Cu    0.00142    0.00010   -0.00201
 36 Cu    0.00085   -0.00052    0.00080
 37 Cu    0.00009    0.00008   -0.00267
 38 Cu    0.00380    0.00315    0.04347
 39 Cu    0.00906   -0.00001    0.04647
 40 Cu   -0.00697   -0.00897   -0.04891
 41 Cu    0.01169   -0.01179   -0.03989
 42 Cu    0.00864   -0.00979   -0.03310
 43 Cu    0.00071    0.00013   -0.00022
 44 Cu    0.00051   -0.00055   -0.00014
 45 Cu    0.00070   -0.00045    0.00079
 46 Cu    0.00070   -0.00004   -0.00348
 47 Cu    0.00051   -0.00013   -0.00145
 48 H     0.00718   -0.00434   -0.00513
 49 H     0.00367    0.00378   -0.01257
 50 H     0.01300   -0.00206   -0.00006
 51 H    -0.00398   -0.00267    0.00232
 52 H     0.00548   -0.01671   -0.01121
 53 H    -0.00225    0.00193   -0.00478
 54 H     0.00632    0.00417    0.00126
 55 H    -0.00357   -0.03665   -0.00382
 56 H     0.01830   -0.02441    0.01773
 57 H     0.00129    0.00534   -0.00064
 58 H    -0.00075    0.00049   -0.00509
 59 H    -0.00018   -0.00059    0.00004
 60 H     0.01008    0.00601    0.00036
 61 H    -0.00219   -0.00201    0.00493
 62 H    -0.00263    0.00382    0.00097
 63 H     0.00046   -0.00284   -0.00110
 64 H    -0.00169    0.00041   -0.00400
 65 H    -0.00141   -0.00127   -0.00403
 66 O    -0.00423    0.01207    0.00525
 67 O     0.01104   -0.01372    0.01873
 68 O     0.00710   -0.00278   -0.00041
 69 O     0.02031    0.06063    0.00278
 70 O     0.00277   -0.00512    0.01013
 71 O    -0.00840   -0.00125   -0.00946
 72 O    -0.00112   -0.00465    0.00478
 73 O    -0.00398   -0.01821    0.00203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154719    1.469594   14.198911    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445474    3.683397   14.187313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738269    1.467073   14.200032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023252    3.683737   14.202758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303745    4.399303   16.339512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017878    2.184102   16.329036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727870    4.416830   16.277783    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449377    2.183245   16.297898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733923    5.919262   14.195347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020256    8.137647   14.197310    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301132    5.901847   14.205896    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582861    8.144407   14.187840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588103    6.639437   16.281427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297626    8.853943   16.312231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019182    6.634768   16.314173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304055    1.459825   14.202883    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584248    3.686426   14.188844    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162731    4.414183   16.271325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574135    2.198994   16.346460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162633    5.914432   14.188360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446777    8.138543   14.185528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726959    8.862632   16.280528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442573    6.637387   16.302922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157208    8.863092   16.269798    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328648    1.770292   19.530925    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278294    2.616990   17.973001    ( 0.0000,  0.0000,  0.0000)
  50 H      6.556767    2.458493   19.880880    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031156    4.581585   19.657734    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196190    4.457763   18.581957    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760930    4.009413   19.612853    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394678    4.934746   18.516940    ( 0.0000,  0.0000,  0.0000)
  55 H      4.796628    1.492707   20.273739    ( 0.0000,  0.0000,  0.0000)
  56 H      4.718904    3.077797   20.302819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353319    6.185803   19.668657    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353590    7.079179   18.558321    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097632    6.823047   20.101137    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034660    9.011799   19.666523    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196945    8.952434   18.577785    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794459    8.471383   19.696342    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394838    9.316907   18.519578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665444    5.887717   20.065753    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596401    7.611006   20.072844    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484344    2.609644   19.375255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044072    4.522744   19.580188    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344949    0.400607   19.533325    ( 0.0000,  0.0000,  0.0000)
  69 O      5.267732    2.304080   20.632224    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484360    7.026247   19.564785    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045436    8.914253   19.578068    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329419    4.849173   19.526778    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100456    6.758385   20.452739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:51  -4.57   +inf  -269.541899    3             
iter:   2  16:55:56  -5.85  -3.76  -269.540755    3             
iter:   3  16:57:01  -5.70  -3.96  -269.540344    3             
iter:   4  16:58:05  -5.82  -3.95  -269.540105    3             
iter:   5  16:59:10  -5.70  -4.15  -269.540364    2             
iter:   6  17:00:15  -6.41  -4.23  -269.540162    2             
iter:   7  17:01:20  -5.74  -4.47  -269.540109    2             
iter:   8  17:02:24  -7.57  -4.61  -269.540094    2             

Converged after 8 iterations.

Dipole moment: (46.288287, -6.447960, 0.442674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.889896
Potential:     +462.894859
External:        +0.000000
XC:            -125.252338
Entropy (-ST):   -0.523042
Local:          +10.968802
--------------------------
Free energy:   -269.801615
Extrapolated:  -269.540094

Fermi level: -1.95914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24253    0.23612
  0   296     -2.20498    0.23029
  0   297     -2.05325    0.17983
  0   298     -1.68806    0.01559

  1   295     -2.28527    0.24077
  1   296     -2.25829    0.23805
  1   297     -2.15782    0.21985
  1   298     -2.05519    0.18081



Forces in eV/Ang:
  0 Cu    0.00292   -0.00617    0.03050
  1 Cu    0.00415   -0.00033    0.04529
  2 Cu    0.00383    0.00153    0.04689
  3 Cu   -0.00262    0.00158    0.04454
  4 Cu    0.01129   -0.01282   -0.02705
  5 Cu    0.00106    0.00095   -0.00827
  6 Cu   -0.01674   -0.02166   -0.03064
  7 Cu    0.00010   -0.01634   -0.02023
  8 Cu    0.00012    0.00001   -0.00047
  9 Cu    0.00022   -0.00045   -0.00011
 10 Cu    0.00101    0.00102   -0.00008
 11 Cu    0.00149   -0.00123    0.00017
 12 Cu    0.00118   -0.00089   -0.00150
 13 Cu   -0.00039   -0.00053   -0.00119
 14 Cu    0.00027    0.00022    0.00233
 15 Cu    0.00016   -0.00063   -0.00083
 16 Cu   -0.00281    0.00057    0.04921
 17 Cu    0.00171   -0.00068    0.03654
 18 Cu    0.00160    0.00864    0.03032
 19 Cu   -0.00961    0.00037    0.04725
 20 Cu   -0.00995   -0.03202   -0.01327
 21 Cu    0.00165   -0.01602   -0.00920
 22 Cu   -0.01220    0.00029   -0.04899
 23 Cu    0.00055   -0.00101   -0.00179
 24 Cu    0.00013    0.00069   -0.00116
 25 Cu    0.00065   -0.00130   -0.00039
 26 Cu    0.00004    0.00060   -0.00044
 27 Cu    0.00076   -0.00043    0.00129
 28 Cu    0.00025   -0.00088   -0.00019
 29 Cu    0.00053   -0.00022   -0.00068
 30 Cu   -0.00482    0.00158    0.05036
 31 Cu   -0.00035   -0.00057    0.03620
 32 Cu   -0.00240   -0.00477   -0.04720
 33 Cu    0.00183   -0.01653   -0.06658
 34 Cu   -0.00108    0.00026   -0.00062
 35 Cu   -0.00090   -0.00016   -0.00155
 36 Cu    0.00016    0.00041    0.00069
 37 Cu    0.00099    0.00006   -0.00369
 38 Cu    0.00316    0.00246    0.04382
 39 Cu    0.00918   -0.00035    0.05167
 40 Cu   -0.00585   -0.00950   -0.04945
 41 Cu    0.01060   -0.01209   -0.04054
 42 Cu    0.00876   -0.00798   -0.03364
 43 Cu   -0.00053   -0.00044   -0.00108
 44 Cu   -0.00002    0.00050   -0.00176
 45 Cu   -0.00031   -0.00025   -0.00308
 46 Cu   -0.00007    0.00030   -0.00013
 47 Cu    0.00048   -0.00066   -0.00146
 48 H    -0.00229    0.01247   -0.00858
 49 H     0.00314    0.00379   -0.00938
 50 H     0.00800    0.00284    0.00073
 51 H     0.00678    0.00123    0.00359
 52 H     0.00181   -0.01310    0.01988
 53 H    -0.00517   -0.00364   -0.00487
 54 H     0.00705    0.00256    0.01031
 55 H     0.03851    0.03984    0.03004
 56 H    -0.02032    0.02988   -0.00446
 57 H     0.00747   -0.00206    0.00173
 58 H     0.00199   -0.00038    0.01117
 59 H    -0.00204   -0.00424    0.00201
 60 H    -0.00711    0.00917    0.00254
 61 H    -0.00045   -0.00022   -0.00743
 62 H    -0.00372    0.00274    0.00160
 63 H    -0.00019   -0.00315   -0.00230
 64 H    -0.00769   -0.01284   -0.01142
 65 H     0.00281   -0.00948    0.00224
 66 O     0.02275   -0.01235    0.00321
 67 O    -0.00342   -0.02451   -0.02220
 68 O     0.00357    0.00006    0.00048
 69 O     0.01726   -0.09958   -0.01001
 70 O    -0.00914    0.00768   -0.01113
 71 O     0.01891    0.00359    0.01068
 72 O     0.00652    0.00241   -0.00678
 73 O     0.00006    0.01624    0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154885    1.469492   14.198815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683338   14.187210    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738437    1.466993   14.199951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023411    3.683630   14.202731    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303954    4.399082   16.339532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017927    2.184006   16.329123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728065    4.416706   16.277856    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449640    2.183124   16.297780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734056    5.919202   14.195279    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020354    8.137558   14.197217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301257    5.901711   14.205897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144342   14.187772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588361    6.639306   16.281410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297787    8.853704   16.312143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019418    6.634664   16.314055    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304067    1.459686   14.202800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584349    3.686402   14.188684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163012    4.414099   16.271343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574318    2.198884   16.345688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162753    5.914360   14.188261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446909    8.138522   14.185457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727157    8.862504   16.280492    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442758    6.637306   16.302846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157426    8.862919   16.269717    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330673    1.771609   19.528848    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279251    2.618556   17.971931    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559043    2.457685   19.881615    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031829    4.577060   19.657941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196824    4.449975   18.583126    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760926    4.009922   19.611529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396722    4.936723   18.517790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803714    1.491773   20.276435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.721995    3.076664   20.304571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353488    6.185909   19.668709    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353308    7.079381   18.558786    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096989    6.821857   20.100599    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035237    9.012609   19.667011    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197584    8.952394   18.577839    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794177    8.471958   19.696804    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395848    9.315645   18.519387    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664891    5.885350   20.064543    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595781    7.608678   20.071886    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486543    2.609768   19.374669    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044579    4.518286   19.579746    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345689    0.400456   19.533267    ( 0.0000,  0.0000,  0.0000)
  69 O      5.273988    2.298888   20.632510    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483629    7.026503   19.564565    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046804    8.914370   19.578721    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330508    4.849653   19.526764    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099705    6.757214   20.452027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:02  -4.40   +inf  -269.542148    3             
iter:   2  17:07:07  -5.78  -3.81  -269.541209    2             
iter:   3  17:08:12  -5.89  -3.84  -269.540663    2             
iter:   4  17:09:16  -4.57  -3.92  -269.541902    3             
iter:   5  17:10:21  -5.53  -4.01  -269.540414    3             
iter:   6  17:11:26  -5.59  -4.28  -269.540171    2             
iter:   7  17:12:31  -6.19  -4.51  -269.540172    2             
iter:   8  17:13:35  -6.90  -4.60  -269.540193    2             
iter:   9  17:14:40  -6.28  -4.63  -269.540157    2             
iter:  10  17:15:45  -8.01  -4.78  -269.540152    2             

Converged after 10 iterations.

Dipole moment: (46.289195, -6.456377, 0.444974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.086858
Potential:     +463.083100
External:        +0.000000
XC:            -125.243155
Entropy (-ST):   -0.523015
Local:          +10.968268
--------------------------
Free energy:   -269.801659
Extrapolated:  -269.540152

Fermi level: -1.95741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24088    0.23613
  0   296     -2.20329    0.23030
  0   297     -2.05152    0.17983
  0   298     -1.68626    0.01558

  1   295     -2.28371    0.24079
  1   296     -2.25650    0.23804
  1   297     -2.15603    0.21984
  1   298     -2.05351    0.18083



Forces in eV/Ang:
  0 Cu    0.00275   -0.00609    0.02985
  1 Cu    0.00355   -0.00059    0.04641
  2 Cu    0.00389    0.00160    0.04624
  3 Cu   -0.00225    0.00121    0.04491
  4 Cu    0.01142   -0.01285   -0.02782
  5 Cu    0.00113    0.00136   -0.00851
  6 Cu   -0.01638   -0.02185   -0.03234
  7 Cu    0.00034   -0.01631   -0.02121
  8 Cu    0.00026    0.00006   -0.00008
  9 Cu   -0.00010   -0.00008    0.00118
 10 Cu    0.00025    0.00032    0.00056
 11 Cu    0.00041   -0.00052    0.00095
 12 Cu    0.00204   -0.00253    0.00106
 13 Cu    0.00078    0.00135    0.00120
 14 Cu   -0.00026   -0.00250   -0.00199
 15 Cu   -0.00060    0.00153    0.00059
 16 Cu   -0.00327    0.00105    0.05059
 17 Cu    0.00172   -0.00058    0.03559
 18 Cu    0.00177    0.00881    0.02999
 19 Cu   -0.00953    0.00024    0.04657
 20 Cu   -0.00999   -0.03211   -0.01324
 21 Cu    0.00197   -0.01636   -0.00996
 22 Cu   -0.01237   -0.00005   -0.04999
 23 Cu    0.00014   -0.00064   -0.00018
 24 Cu   -0.00016    0.00002    0.00010
 25 Cu    0.00054   -0.00014    0.00057
 26 Cu    0.00005    0.00001    0.00095
 27 Cu    0.00041   -0.00070    0.00016
 28 Cu    0.00112   -0.00030   -0.00057
 29 Cu    0.00185   -0.00001   -0.00311
 30 Cu   -0.00472    0.00165    0.05082
 31 Cu   -0.00014   -0.00108    0.03768
 32 Cu   -0.00248   -0.00444   -0.04767
 33 Cu    0.00167   -0.01666   -0.06736
 34 Cu   -0.00019   -0.00020    0.00012
 35 Cu    0.00056   -0.00037   -0.00043
 36 Cu   -0.00004   -0.00147    0.00069
 37 Cu    0.00096    0.00150   -0.00021
 38 Cu    0.00344    0.00279    0.04435
 39 Cu    0.00908   -0.00033    0.05027
 40 Cu   -0.00599   -0.00935   -0.04921
 41 Cu    0.01108   -0.01195   -0.04027
 42 Cu    0.00889   -0.00870   -0.03363
 43 Cu    0.00016   -0.00009    0.00070
 44 Cu    0.00034   -0.00025   -0.00042
 45 Cu    0.00017   -0.00027   -0.00161
 46 Cu   -0.00075   -0.00040   -0.00300
 47 Cu   -0.00065    0.00006   -0.00111
 48 H     0.01822   -0.02112   -0.00033
 49 H     0.00304    0.00306   -0.01198
 50 H     0.01259   -0.00027   -0.00529
 51 H    -0.00039    0.00759    0.00233
 52 H     0.00920   -0.00738   -0.02983
 53 H     0.00122    0.00267   -0.00749
 54 H     0.00545    0.00124   -0.01269
 55 H    -0.05191   -0.10094   -0.03738
 56 H     0.06240   -0.09323    0.04262
 57 H    -0.00369    0.01531   -0.00115
 58 H    -0.00098    0.00095   -0.01284
 59 H    -0.00073   -0.00104    0.00160
 60 H     0.02125    0.00484   -0.00029
 61 H    -0.00358   -0.00054    0.01099
 62 H     0.00067    0.00494    0.00054
 63 H    -0.00066   -0.00230    0.00263
 64 H     0.00944    0.01769    0.00173
 65 H    -0.00511    0.01332   -0.00300
 66 O    -0.01482    0.03368    0.00015
 67 O     0.00624   -0.02511    0.04359
 68 O     0.00548   -0.00568   -0.00717
 69 O     0.01849    0.21741    0.00804
 70 O     0.00912   -0.01555    0.01850
 71 O    -0.02181   -0.00525   -0.02084
 72 O    -0.00725   -0.01032    0.01926
 73 O    -0.00804   -0.04485   -0.00491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154889    1.469492   14.198813    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445625    3.683337   14.187224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738438    1.466997   14.199958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023414    3.683624   14.202741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303972    4.399060   16.339537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017934    2.184023   16.329136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728062    4.416679   16.277837    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449630    2.183142   16.297790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734057    5.919194   14.195278    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137558   14.197219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301262    5.901712   14.205902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144342   14.187784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588365    6.639299   16.281415    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297799    8.853704   16.312141    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019438    6.634666   16.314022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304064    1.459683   14.202802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584355    3.686398   14.188681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163009    4.414083   16.271355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574327    2.198901   16.345680    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162754    5.914360   14.188269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446912    8.138519   14.185454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727159    8.862503   16.280478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442749    6.637302   16.302815    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157417    8.862922   16.269709    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330874    1.771360   19.528822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279309    2.618557   17.971917    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559142    2.457668   19.881546    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031829    4.577139   19.657967    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196929    4.449888   18.582794    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760946    4.009958   19.611441    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396785    4.936739   18.517646    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803153    1.490652   20.276017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722702    3.075633   20.305041    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353445    6.186082   19.668696    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353297    7.079393   18.558641    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096983    6.821846   20.100612    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035477    9.012667   19.667009    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197546    8.952391   18.577961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794181    8.472016   19.696808    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395844    9.315618   18.519413    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664998    5.885547   20.064560    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595725    7.608825   20.071851    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486359    2.610121   19.374628    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044652    4.517998   19.580232    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345743    0.400399   19.533187    ( 0.0000,  0.0000,  0.0000)
  69 O      5.274220    2.301303   20.632585    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483728    7.026332   19.564770    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046565    8.914319   19.578493    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330430    4.849539   19.526978    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099617    6.756717   20.451972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:50  -5.61   +inf  -269.540791    2             
iter:   2  17:19:54  -6.99  -4.28  -269.540721    2             
iter:   3  17:20:59  -6.44  -4.29  -269.540787    2             
iter:   4  17:22:04  -5.88  -4.12  -269.540767    2             
iter:   5  17:23:08  -6.56  -4.44  -269.540654    2             
iter:   6  17:24:13  -6.53  -4.66  -269.540629    2             
iter:   7  17:25:18  -7.69  -4.95  -269.540616    2             

Converged after 7 iterations.

Dipole moment: (46.289884, -6.455678, 0.444899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.953202
Potential:     +462.962906
External:        +0.000000
XC:            -125.249359
Entropy (-ST):   -0.523049
Local:          +10.960564
--------------------------
Free energy:   -269.802141
Extrapolated:  -269.540616

Fermi level: -1.95782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24136    0.23614
  0   296     -2.20372    0.23030
  0   297     -2.05194    0.17983
  0   298     -1.68662    0.01557

  1   295     -2.28418    0.24079
  1   296     -2.25691    0.23804
  1   297     -2.15634    0.21981
  1   298     -2.05391    0.18083



Forces in eV/Ang:
  0 Cu    0.00258   -0.00634    0.02791
  1 Cu    0.00300   -0.00079    0.04543
  2 Cu    0.00395    0.00150    0.04442
  3 Cu   -0.00198    0.00079    0.04400
  4 Cu    0.01094   -0.01254   -0.02895
  5 Cu    0.00069    0.00184   -0.00919
  6 Cu   -0.01609   -0.02159   -0.03340
  7 Cu    0.00055   -0.01649   -0.02197
  8 Cu    0.00035   -0.00030   -0.00085
  9 Cu   -0.00031    0.00049    0.00051
 10 Cu   -0.00000   -0.00017    0.00043
 11 Cu    0.00024    0.00018    0.00081
 12 Cu    0.00147   -0.00210    0.00130
 13 Cu    0.00081    0.00020    0.00283
 14 Cu    0.00088   -0.00186    0.00159
 15 Cu    0.00011    0.00006    0.00099
 16 Cu   -0.00382    0.00181    0.04979
 17 Cu    0.00128   -0.00022    0.03355
 18 Cu    0.00209    0.00914    0.02858
 19 Cu   -0.00930    0.00019    0.04438
 20 Cu   -0.00995   -0.03230   -0.01361
 21 Cu    0.00210   -0.01622   -0.01077
 22 Cu   -0.01259   -0.00007   -0.05026
 23 Cu    0.00021   -0.00038    0.00034
 24 Cu    0.00009   -0.00062    0.00028
 25 Cu    0.00050    0.00030    0.00044
 26 Cu   -0.00010   -0.00032    0.00064
 27 Cu    0.00012   -0.00055    0.00064
 28 Cu   -0.00023   -0.00046    0.00034
 29 Cu    0.00117    0.00077   -0.00275
 30 Cu   -0.00463    0.00101    0.04937
 31 Cu    0.00011   -0.00156    0.03731
 32 Cu   -0.00223   -0.00450   -0.04840
 33 Cu    0.00188   -0.01671   -0.06797
 34 Cu    0.00017   -0.00088    0.00014
 35 Cu    0.00105    0.00018   -0.00092
 36 Cu   -0.00025   -0.00076    0.00086
 37 Cu    0.00075    0.00110   -0.00023
 38 Cu    0.00369    0.00312    0.04358
 39 Cu    0.00927   -0.00010    0.04787
 40 Cu   -0.00649   -0.00921   -0.04931
 41 Cu    0.01157   -0.01224   -0.04047
 42 Cu    0.00900   -0.00921   -0.03385
 43 Cu    0.00025   -0.00006    0.00051
 44 Cu    0.00038   -0.00068   -0.00023
 45 Cu    0.00050   -0.00085   -0.00266
 46 Cu    0.00028    0.00035   -0.00266
 47 Cu    0.00060   -0.00044   -0.00164
 48 H     0.00467   -0.00203   -0.00258
 49 H     0.00270    0.00274   -0.00983
 50 H     0.00481    0.00340   -0.00272
 51 H     0.00332    0.00940    0.00164
 52 H     0.00321   -0.00025   -0.00053
 53 H    -0.00177   -0.00282   -0.00565
 54 H     0.00379   -0.00155    0.00086
 55 H     0.00497    0.00491    0.00745
 56 H    -0.00022   -0.00497    0.00530
 57 H     0.00281    0.00478    0.00053
 58 H     0.00081   -0.00001   -0.00121
 59 H    -0.00124   -0.00264    0.00240
 60 H     0.00549    0.00619    0.00107
 61 H    -0.00137    0.00068   -0.00160
 62 H    -0.00075    0.00283    0.00071
 63 H    -0.00199   -0.00111   -0.00145
 64 H     0.00279    0.00321   -0.00428
 65 H     0.00077    0.00346    0.00246
 66 O     0.00921    0.00467    0.00043
 67 O    -0.00160   -0.02926    0.00085
 68 O     0.00354   -0.00162   -0.00122
 69 O     0.02198   -0.01444   -0.00291
 70 O    -0.00181   -0.00146    0.00246
 71 O     0.00433    0.00118    0.00133
 72 O     0.00061   -0.00131    0.00167
 73 O    -0.00327   -0.00615   -0.00496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154900    1.469487   14.198796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445620    3.683345   14.187246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738438    1.466997   14.199971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023420    3.683623   14.202762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304009    4.399013   16.339555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017953    2.184043   16.329191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728072    4.416625   16.277850    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449619    2.183161   16.297819    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734061    5.919182   14.195284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137550   14.197227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301275    5.901720   14.205911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582997    8.144337   14.187806    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588370    6.639286   16.281433    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853700   16.312149    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019473    6.634683   16.313952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304063    1.459668   14.202806    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584376    3.686398   14.188666    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163000    4.414057   16.271382    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574346    2.198936   16.345664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914359   14.188285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446921    8.138507   14.185450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727167    8.862490   16.280429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442744    6.637304   16.302749    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157418    8.862920   16.269682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331125    1.771089   19.528737    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279428    2.618568   17.971872    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559264    2.457692   19.881431    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031884    4.577351   19.658016    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197076    4.449802   18.582486    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760942    4.009952   19.611268    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396903    4.936732   18.517526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802740    1.489718   20.275753    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723350    3.074633   20.305542    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353449    6.186315   19.668691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353299    7.079405   18.558488    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096961    6.821796   20.100657    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035780    9.012819   19.667025    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197492    8.952404   18.578045    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794170    8.472114   19.696821    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395814    9.315575   18.519411    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665138    5.885775   20.064507    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595688    7.609010   20.071858    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486314    2.610490   19.374554    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044696    4.517279   19.580685    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345839    0.400329   19.533096    ( 0.0000,  0.0000,  0.0000)
  69 O      5.274795    2.303256   20.632593    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483788    7.026157   19.564992    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046420    8.914299   19.578310    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330371    4.849417   19.527195    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099488    6.756173   20.451844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:19  -5.37   +inf  -269.540949    3             
iter:   2  17:29:23  -6.12  -3.92  -269.540583    2             
iter:   3  17:30:28  -6.66  -4.03  -269.540467    2             
iter:   4  17:31:33  -5.91  -4.26  -269.540338    2             
iter:   5  17:32:37  -6.57  -4.41  -269.540362    2             
iter:   6  17:33:42  -6.58  -4.72  -269.540328    2             
iter:   7  17:34:47  -6.64  -4.86  -269.540333    2             
iter:   8  17:35:52  -8.12  -4.97  -269.540333    2             

Converged after 8 iterations.

Dipole moment: (46.291305, -6.457685, 0.443935) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.048104
Potential:     +463.042770
External:        +0.000000
XC:            -125.234117
Entropy (-ST):   -0.523027
Local:          +10.960631
--------------------------
Free energy:   -269.801846
Extrapolated:  -269.540333

Fermi level: -1.95804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24153    0.23613
  0   296     -2.20395    0.23031
  0   297     -2.05214    0.17983
  0   298     -1.68688    0.01557

  1   295     -2.28438    0.24079
  1   296     -2.25716    0.23804
  1   297     -2.15674    0.21986
  1   298     -2.05418    0.18085



Forces in eV/Ang:
  0 Cu    0.00284   -0.00606    0.03051
  1 Cu    0.00403   -0.00050    0.04646
  2 Cu    0.00384    0.00152    0.04679
  3 Cu   -0.00252    0.00143    0.04479
  4 Cu    0.01195   -0.01291   -0.02691
  5 Cu    0.00148    0.00102   -0.00832
  6 Cu   -0.01670   -0.02191   -0.03151
  7 Cu    0.00041   -0.01610   -0.02077
  8 Cu    0.00035    0.00004    0.00047
  9 Cu    0.00056   -0.00043    0.00108
 10 Cu    0.00058    0.00069    0.00084
 11 Cu    0.00062   -0.00086    0.00090
 12 Cu    0.00151   -0.00108    0.00113
 13 Cu    0.00019   -0.00023    0.00123
 14 Cu    0.00051   -0.00104    0.00237
 15 Cu   -0.00046   -0.00056    0.00150
 16 Cu   -0.00276    0.00060    0.05072
 17 Cu    0.00207   -0.00084    0.03646
 18 Cu    0.00155    0.00871    0.03030
 19 Cu   -0.00967    0.00033    0.04751
 20 Cu   -0.00987   -0.03205   -0.01321
 21 Cu    0.00208   -0.01655   -0.00926
 22 Cu   -0.01231    0.00000   -0.04969
 23 Cu    0.00038   -0.00121    0.00011
 24 Cu   -0.00013    0.00041   -0.00029
 25 Cu    0.00060   -0.00087    0.00040
 26 Cu    0.00022    0.00006    0.00063
 27 Cu    0.00058   -0.00051    0.00360
 28 Cu    0.00024   -0.00064    0.00204
 29 Cu    0.00068    0.00025    0.00018
 30 Cu   -0.00478    0.00198    0.05127
 31 Cu   -0.00036   -0.00072    0.03736
 32 Cu   -0.00286   -0.00453   -0.04739
 33 Cu    0.00148   -0.01642   -0.06692
 34 Cu   -0.00051    0.00038    0.00032
 35 Cu   -0.00025   -0.00057   -0.00011
 36 Cu   -0.00006   -0.00007    0.00237
 37 Cu    0.00167    0.00026   -0.00066
 38 Cu    0.00317    0.00269    0.04429
 39 Cu    0.00886   -0.00038    0.05118
 40 Cu   -0.00585   -0.00958   -0.04947
 41 Cu    0.01084   -0.01196   -0.04046
 42 Cu    0.00878   -0.00835   -0.03350
 43 Cu   -0.00006   -0.00020    0.00038
 44 Cu    0.00029    0.00013   -0.00029
 45 Cu   -0.00040   -0.00092    0.00011
 46 Cu    0.00021    0.00064    0.00075
 47 Cu    0.00104   -0.00045    0.00096
 48 H    -0.00629    0.01740   -0.00640
 49 H     0.00268    0.00342   -0.00698
 50 H     0.00001    0.00942   -0.00088
 51 H     0.00557    0.00768    0.00257
 52 H    -0.00084    0.00047    0.02623
 53 H    -0.00480   -0.00674   -0.00402
 54 H     0.00312   -0.00238    0.01371
 55 H     0.05578    0.09215    0.04584
 56 H    -0.04822    0.06922   -0.02344
 57 H     0.00909   -0.00589    0.00270
 58 H     0.00263   -0.00102    0.01098
 59 H    -0.00156   -0.00638    0.00276
 60 H    -0.00907    0.00719    0.00163
 61 H    -0.00042    0.00106   -0.01217
 62 H    -0.00161    0.00053    0.00098
 63 H    -0.00152   -0.00153   -0.00522
 64 H    -0.00496   -0.01495   -0.01131
 65 H     0.00470   -0.00880    0.00652
 66 O     0.02531   -0.01682   -0.00325
 67 O    -0.00320   -0.02397   -0.02916
 68 O     0.00251    0.00151    0.00100
 69 O     0.01964   -0.17475   -0.01024
 70 O    -0.01005    0.01052   -0.01196
 71 O     0.02027    0.00377    0.01298
 72 O     0.00499    0.00551   -0.01291
 73 O     0.00104    0.02458   -0.00245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154901    1.469487   14.198797    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445622    3.683343   14.187249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738439    1.466999   14.199974    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023421    3.683620   14.202764    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304012    4.399010   16.339558    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017954    2.184043   16.329195    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728073    4.416622   16.277857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449617    2.183159   16.297823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734062    5.919179   14.195284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020351    8.137551   14.197226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301277    5.901718   14.205912    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144337   14.187807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588372    6.639284   16.281443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853699   16.312155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019474    6.634684   16.313953    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304061    1.459669   14.202807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584375    3.686397   14.188665    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163000    4.414057   16.271388    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574351    2.198936   16.345661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914358   14.188286    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446921    8.138507   14.185449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727166    8.862488   16.280429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442744    6.637306   16.302751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157421    8.862919   16.269685    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331107    1.771135   19.528717    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279438    2.618575   17.971864    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559260    2.457716   19.881427    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031900    4.577372   19.658023    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197074    4.449803   18.582559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760929    4.009934   19.611257    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396912    4.936726   18.517564    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802896    1.489974   20.275879    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723218    3.074825   20.305476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353474    6.186299   19.668698    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353306    7.079402   18.558518    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096957    6.821779   20.100664    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035755    9.012839   19.667029    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197491    8.952407   18.578011    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794165    8.472116   19.696824    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395811    9.315570   18.519396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665124    5.885733   20.064476    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595701    7.608985   20.071876    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486382    2.610441   19.374540    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044688    4.517211   19.580605    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345845    0.400334   19.533099    ( 0.0000,  0.0000,  0.0000)
  69 O      5.274852    2.302771   20.632564    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483760    7.026186   19.564959    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046476    8.914310   19.578347    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330385    4.849432   19.527159    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099491    6.756241   20.451837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:48  -5.26   +inf  -269.541285    2             
iter:   2  17:38:53  -5.76  -3.90  -269.541037    2             
iter:   3  17:39:58  -6.50  -3.97  -269.540597    2             
iter:   4  17:41:02  -5.79  -4.67  -269.540481    2             
iter:   5  17:42:07  -7.70  -5.08  -269.540478    2             

Converged after 5 iterations.

Dipole moment: (46.291048, -6.458512, 0.443968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.018122
Potential:     +463.015030
External:        +0.000000
XC:            -125.238924
Entropy (-ST):   -0.523023
Local:          +10.963049
--------------------------
Free energy:   -269.801989
Extrapolated:  -269.540478

Fermi level: -1.95793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24139    0.23613
  0   296     -2.20385    0.23031
  0   297     -2.05204    0.17983
  0   298     -1.68679    0.01558

  1   295     -2.28427    0.24079
  1   296     -2.25704    0.23804
  1   297     -2.15664    0.21986
  1   298     -2.05407    0.18085



Forces in eV/Ang:
  0 Cu    0.00268   -0.00643    0.03010
  1 Cu    0.00339   -0.00073    0.04701
  2 Cu    0.00393    0.00132    0.04659
  3 Cu   -0.00222    0.00101    0.04546
  4 Cu    0.01134   -0.01264   -0.02725
  5 Cu    0.00102    0.00130   -0.00829
  6 Cu   -0.01633   -0.02170   -0.03173
  7 Cu    0.00050   -0.01651   -0.02076
  8 Cu    0.00023   -0.00013   -0.00021
  9 Cu    0.00012    0.00018    0.00094
 10 Cu    0.00033    0.00026    0.00071
 11 Cu    0.00047   -0.00014    0.00115
 12 Cu    0.00172   -0.00179    0.00171
 13 Cu    0.00073    0.00041    0.00192
 14 Cu    0.00091   -0.00155   -0.00062
 15 Cu   -0.00017   -0.00018    0.00126
 16 Cu   -0.00344    0.00154    0.05131
 17 Cu    0.00160   -0.00034    0.03600
 18 Cu    0.00186    0.00917    0.03053
 19 Cu   -0.00951    0.00035    0.04683
 20 Cu   -0.00990   -0.03223   -0.01277
 21 Cu    0.00210   -0.01618   -0.00934
 22 Cu   -0.01248    0.00014   -0.04926
 23 Cu    0.00039   -0.00081    0.00033
 24 Cu    0.00015   -0.00032    0.00002
 25 Cu    0.00052   -0.00018    0.00053
 26 Cu   -0.00007   -0.00030    0.00059
 27 Cu    0.00011   -0.00104    0.00172
 28 Cu   -0.00014   -0.00041    0.00033
 29 Cu    0.00098    0.00028   -0.00148
 30 Cu   -0.00470    0.00122    0.05136
 31 Cu   -0.00003   -0.00133    0.03846
 32 Cu   -0.00248   -0.00469   -0.04714
 33 Cu    0.00175   -0.01659   -0.06669
 34 Cu   -0.00007   -0.00034    0.00042
 35 Cu    0.00041   -0.00009   -0.00025
 36 Cu   -0.00060   -0.00072    0.00101
 37 Cu    0.00104    0.00131   -0.00060
 38 Cu    0.00355    0.00312    0.04508
 39 Cu    0.00916   -0.00011    0.05045
 40 Cu   -0.00623   -0.00938   -0.04872
 41 Cu    0.01125   -0.01220   -0.03985
 42 Cu    0.00892   -0.00869   -0.03296
 43 Cu    0.00003   -0.00015    0.00047
 44 Cu    0.00031   -0.00041   -0.00038
 45 Cu    0.00013   -0.00090    0.00102
 46 Cu    0.00041    0.00058   -0.00124
 47 Cu    0.00095   -0.00032    0.00010
 48 H    -0.00451    0.01513   -0.00585
 49 H     0.00263    0.00359   -0.00652
 50 H     0.00083    0.00842   -0.00146
 51 H     0.00441    0.00723    0.00234
 52 H     0.00039    0.00007    0.02106
 53 H    -0.00445   -0.00588   -0.00414
 54 H     0.00284   -0.00183    0.01138
 55 H     0.04690    0.07258    0.03916
 56 H    -0.03804    0.05251   -0.01844
 57 H     0.00800   -0.00494    0.00217
 58 H     0.00216   -0.00078    0.00922
 59 H    -0.00132   -0.00586    0.00264
 60 H    -0.00653    0.00641    0.00113
 61 H    -0.00098    0.00080   -0.00967
 62 H    -0.00103    0.00060    0.00090
 63 H    -0.00108   -0.00162   -0.00453
 64 H    -0.00423   -0.01331   -0.01068
 65 H     0.00402   -0.00751    0.00612
 66 O     0.02583   -0.01492   -0.00168
 67 O     0.00282   -0.02768   -0.02603
 68 O     0.00598   -0.00025    0.00108
 69 O     0.01903   -0.18370   -0.01144
 70 O    -0.01031    0.01080   -0.01320
 71 O     0.01618   -0.00121    0.00881
 72 O     0.00349    0.00684   -0.01291
 73 O     0.00166    0.02565   -0.00155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154903    1.469487   14.198797    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445624    3.683343   14.187255    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738441    1.467002   14.199978    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023424    3.683618   14.202770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304021    4.399004   16.339564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017956    2.184044   16.329204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728077    4.416615   16.277862    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449614    2.183157   16.297832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734064    5.919173   14.195286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020351    8.137551   14.197226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301280    5.901716   14.205914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144336   14.187811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588373    6.639280   16.281458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853697   16.312162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019479    6.634686   16.313949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.459669   14.202810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584376    3.686395   14.188665    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162997    4.414055   16.271398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574358    2.198941   16.345656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914358   14.188288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446923    8.138507   14.185448    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727165    8.862483   16.280434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442746    6.637310   16.302750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157426    8.862918   16.269689    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331077    1.771222   19.528678    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279459    2.618586   17.971856    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559253    2.457762   19.881418    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031928    4.577413   19.658037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197073    4.449803   18.582690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760905    4.009901   19.611232    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396930    4.936715   18.517632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803184    1.490428   20.276114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722983    3.075162   20.305360    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353521    6.186270   19.668711    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353319    7.079398   18.558573    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096950    6.821745   20.100678    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035713    9.012878   19.667037    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197488    8.952413   18.577951    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794157    8.472120   19.696829    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395804    9.315561   18.519369    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665099    5.885655   20.064414    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595725    7.608940   20.071911    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486521    2.610348   19.374516    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044689    4.517064   19.580452    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345868    0.400338   19.533105    ( 0.0000,  0.0000,  0.0000)
  69 O      5.274967    2.301768   20.632499    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483702    7.026246   19.564888    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046577    8.914318   19.578407    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330409    4.849467   19.527087    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099499    6.756382   20.451826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:48  -5.86   +inf  -269.541064    2             
iter:   2  17:45:52  -5.76  -3.88  -269.541089    2             
iter:   3  17:46:57  -6.65  -3.94  -269.540680    2             
iter:   4  17:48:01  -6.48  -4.78  -269.540677    2             
iter:   5  17:49:06  -7.37  -4.83  -269.540668    2             
iter:   6  17:50:11  -7.55  -5.02  -269.540653    2             

Converged after 6 iterations.

Dipole moment: (46.291040, -6.458830, 0.444933) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.015145
Potential:     +463.014287
External:        +0.000000
XC:            -125.241380
Entropy (-ST):   -0.523043
Local:          +10.963106
--------------------------
Free energy:   -269.802174
Extrapolated:  -269.540653

Fermi level: -1.95771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24123    0.23614
  0   296     -2.20363    0.23031
  0   297     -2.05183    0.17984
  0   298     -1.68651    0.01557

  1   295     -2.28406    0.24079
  1   296     -2.25681    0.23804
  1   297     -2.15625    0.21981
  1   298     -2.05382    0.18084



Forces in eV/Ang:
  0 Cu    0.00269   -0.00607    0.02872
  1 Cu    0.00345   -0.00067    0.04550
  2 Cu    0.00393    0.00167    0.04528
  3 Cu   -0.00225    0.00110    0.04402
  4 Cu    0.01135   -0.01282   -0.02818
  5 Cu    0.00104    0.00161   -0.00933
  6 Cu   -0.01638   -0.02191   -0.03275
  7 Cu    0.00046   -0.01615   -0.02185
  8 Cu    0.00026    0.00014   -0.00059
  9 Cu    0.00008   -0.00026    0.00031
 10 Cu    0.00032    0.00053    0.00033
 11 Cu    0.00053   -0.00054    0.00055
 12 Cu    0.00171   -0.00201    0.00131
 13 Cu    0.00072    0.00054    0.00089
 14 Cu    0.00084   -0.00159   -0.00195
 15 Cu   -0.00008   -0.00030    0.00041
 16 Cu   -0.00339    0.00107    0.04976
 17 Cu    0.00165   -0.00042    0.03473
 18 Cu    0.00179    0.00875    0.02909
 19 Cu   -0.00955    0.00030    0.04558
 20 Cu   -0.00989   -0.03204   -0.01388
 21 Cu    0.00202   -0.01653   -0.01042
 22 Cu   -0.01238   -0.00016   -0.05044
 23 Cu    0.00038   -0.00096   -0.00033
 24 Cu    0.00009    0.00010   -0.00050
 25 Cu    0.00055   -0.00054    0.00013
 26 Cu   -0.00002    0.00010    0.00006
 27 Cu    0.00021   -0.00120    0.00084
 28 Cu   -0.00014   -0.00022   -0.00070
 29 Cu    0.00088    0.00000   -0.00184
 30 Cu   -0.00472    0.00159    0.04996
 31 Cu   -0.00006   -0.00122    0.03688
 32 Cu   -0.00249   -0.00437   -0.04822
 33 Cu    0.00176   -0.01671   -0.06785
 34 Cu   -0.00010   -0.00002   -0.00012
 35 Cu    0.00036   -0.00039   -0.00071
 36 Cu   -0.00062   -0.00088    0.00011
 37 Cu    0.00093    0.00147   -0.00164
 38 Cu    0.00354    0.00270    0.04359
 39 Cu    0.00916   -0.00018    0.04925
 40 Cu   -0.00616   -0.00925   -0.04995
 41 Cu    0.01118   -0.01197   -0.04123
 42 Cu    0.00891   -0.00897   -0.03410
 43 Cu    0.00000   -0.00035   -0.00004
 44 Cu    0.00032   -0.00004   -0.00082
 45 Cu   -0.00009   -0.00070    0.00067
 46 Cu    0.00046    0.00054   -0.00143
 47 Cu    0.00115   -0.00012   -0.00048
 48 H    -0.00013    0.00808   -0.00437
 49 H     0.00268    0.00368   -0.00766
 50 H     0.00321    0.00717   -0.00244
 51 H     0.00308    0.00667    0.00250
 52 H     0.00217   -0.00119    0.00960
 53 H    -0.00304   -0.00387   -0.00427
 54 H     0.00297   -0.00127    0.00600
 55 H     0.02210    0.03013    0.01974
 56 H    -0.01158    0.01721   -0.00274
 57 H     0.00544   -0.00109    0.00167
 58 H     0.00152   -0.00061    0.00461
 59 H    -0.00066   -0.00510    0.00214
 60 H    -0.00093    0.00539    0.00052
 61 H    -0.00185    0.00024   -0.00492
 62 H    -0.00023    0.00130    0.00076
 63 H    -0.00080   -0.00174   -0.00325
 64 H    -0.00113   -0.00718   -0.00754
 65 H     0.00144   -0.00275    0.00357
 66 O     0.01497   -0.00265    0.00156
 67 O     0.00327   -0.02770   -0.00640
 68 O     0.00528   -0.00115    0.00006
 69 O     0.01729   -0.06344   -0.00633
 70 O    -0.00495    0.00361   -0.00419
 71 O     0.00706   -0.00235    0.00212
 72 O     0.00095    0.00254   -0.00348
 73 O    -0.00065    0.00741   -0.00175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154906    1.469486   14.198794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683342   14.187262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738444    1.467006   14.199984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023428    3.683613   14.202777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304034    4.398991   16.339573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017961    2.184048   16.329215    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728084    4.416602   16.277859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449611    2.183155   16.297842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734068    5.919164   14.195286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137552   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301284    5.901712   14.205916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144336   14.187815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588375    6.639271   16.281476    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019486    6.634689   16.313939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459669   14.202811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584378    3.686392   14.188662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162992    4.414049   16.271409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574368    2.198952   16.345644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914356   14.188290    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446925    8.138506   14.185444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727164    8.862476   16.280441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442749    6.637315   16.302744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157435    8.862916   16.269692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331049    1.771328   19.528618    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279496    2.618603   17.971851    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559248    2.457829   19.881397    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031968    4.577475   19.658060    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197083    4.449797   18.582846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760872    4.009857   19.611192    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396958    4.936700   18.517717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803537    1.490960   20.276405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722729    3.075536   20.305243    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353585    6.186240   19.668730    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353337    7.079391   18.558641    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096941    6.821693   20.100698    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035673    9.012936   19.667047    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197477    8.952421   18.577876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472130   19.696836    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395797    9.315545   18.519329    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665072    5.885556   20.064327    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595754    7.608887   20.071956    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486700    2.610247   19.374489    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044705    4.516815   19.580289    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345909    0.400340   19.533110    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275148    2.300606   20.632411    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483630    7.026316   19.564807    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046698    8.914317   19.578471    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330435    4.849509   19.527008    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099504    6.756539   20.451808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:15  -5.62   +inf  -269.541563    2             
iter:   2  17:55:20  -5.62  -3.80  -269.541142    2             
iter:   3  17:56:24  -6.45  -3.87  -269.540760    2             
iter:   4  17:57:29  -5.86  -4.58  -269.540730    2             
iter:   5  17:58:34  -7.36  -4.74  -269.540708    2             
iter:   6  17:59:38  -6.88  -4.69  -269.540694    2             
iter:   7  18:00:43  -7.10  -5.07  -269.540693    2             
iter:   8  18:01:48  -8.51  -5.35  -269.540695    2             

Converged after 8 iterations.

Dipole moment: (46.290915, -6.458914, 0.444832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.032079
Potential:     +463.032022
External:        +0.000000
XC:            -125.242233
Entropy (-ST):   -0.523022
Local:          +10.963106
--------------------------
Free energy:   -269.802206
Extrapolated:  -269.540695

Fermi level: -1.95751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24101    0.23613
  0   296     -2.20341    0.23031
  0   297     -2.05161    0.17983
  0   298     -1.68635    0.01557

  1   295     -2.28387    0.24079
  1   296     -2.25660    0.23804
  1   297     -2.15614    0.21984
  1   298     -2.05364    0.18085



Forces in eV/Ang:
  0 Cu    0.00261   -0.00616    0.02919
  1 Cu    0.00319   -0.00073    0.04677
  2 Cu    0.00391    0.00161    0.04575
  3 Cu   -0.00205    0.00087    0.04526
  4 Cu    0.01121   -0.01268   -0.02787
  5 Cu    0.00085    0.00190   -0.00855
  6 Cu   -0.01621   -0.02177   -0.03249
  7 Cu    0.00057   -0.01615   -0.02117
  8 Cu    0.00026   -0.00014   -0.00046
  9 Cu   -0.00013    0.00020    0.00060
 10 Cu    0.00009    0.00008    0.00069
 11 Cu    0.00032   -0.00008    0.00088
 12 Cu    0.00143   -0.00193    0.00279
 13 Cu    0.00079    0.00047    0.00278
 14 Cu    0.00080   -0.00150   -0.00051
 15 Cu    0.00005   -0.00007    0.00174
 16 Cu   -0.00370    0.00151    0.05102
 17 Cu    0.00144   -0.00028    0.03494
 18 Cu    0.00204    0.00895    0.02994
 19 Cu   -0.00937    0.00020    0.04577
 20 Cu   -0.00989   -0.03217   -0.01294
 21 Cu    0.00218   -0.01657   -0.00986
 22 Cu   -0.01259   -0.00029   -0.04964
 23 Cu    0.00022   -0.00064    0.00050
 24 Cu    0.00009   -0.00029    0.00034
 25 Cu    0.00048   -0.00009    0.00051
 26 Cu   -0.00003   -0.00015    0.00071
 27 Cu    0.00024   -0.00107    0.00126
 28 Cu   -0.00007   -0.00006    0.00013
 29 Cu    0.00074    0.00003   -0.00126
 30 Cu   -0.00462    0.00131    0.05076
 31 Cu   -0.00000   -0.00149    0.03845
 32 Cu   -0.00241   -0.00428   -0.04749
 33 Cu    0.00176   -0.01676   -0.06714
 34 Cu    0.00017   -0.00051    0.00035
 35 Cu    0.00078   -0.00008   -0.00053
 36 Cu   -0.00027   -0.00087    0.00106
 37 Cu    0.00069    0.00123    0.00037
 38 Cu    0.00361    0.00297    0.04472
 39 Cu    0.00919   -0.00010    0.04919
 40 Cu   -0.00643   -0.00918   -0.04873
 41 Cu    0.01147   -0.01211   -0.03993
 42 Cu    0.00896   -0.00931   -0.03309
 43 Cu    0.00021   -0.00025    0.00068
 44 Cu    0.00033   -0.00036    0.00003
 45 Cu    0.00019   -0.00070    0.00129
 46 Cu    0.00055    0.00028   -0.00116
 47 Cu    0.00083   -0.00012    0.00022
 48 H     0.00459    0.00020   -0.00273
 49 H     0.00290    0.00357   -0.00789
 50 H     0.00649    0.00405   -0.00384
 51 H     0.00238    0.00582    0.00188
 52 H     0.00376   -0.00262   -0.00269
 53 H    -0.00115   -0.00170   -0.00467
 54 H     0.00335   -0.00066    0.00013
 55 H    -0.00477   -0.01912   -0.00176
 56 H     0.01705   -0.02357    0.01386
 57 H     0.00252    0.00337    0.00078
 58 H     0.00064   -0.00020   -0.00047
 59 H     0.00010   -0.00356    0.00141
 60 H     0.00495    0.00454    0.00030
 61 H    -0.00212   -0.00010    0.00015
 62 H     0.00032    0.00216    0.00064
 63 H    -0.00080   -0.00169   -0.00157
 64 H     0.00216   -0.00024   -0.00438
 65 H    -0.00095    0.00281    0.00091
 66 O     0.00532    0.00743   -0.00118
 67 O     0.00356   -0.02738    0.00812
 68 O     0.00491   -0.00233   -0.00191
 69 O     0.01681    0.03529   -0.00164
 70 O    -0.00074   -0.00182    0.00169
 71 O    -0.00048   -0.00365   -0.00461
 72 O    -0.00089   -0.00052    0.00247
 73 O    -0.00244   -0.00697   -0.00213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154907    1.469486   14.198794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683342   14.187262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738444    1.467006   14.199984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023428    3.683613   14.202778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304035    4.398990   16.339575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017962    2.184048   16.329217    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728084    4.416601   16.277859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449611    2.183155   16.297844    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734068    5.919164   14.195287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137552   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301285    5.901712   14.205917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144336   14.187816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588376    6.639271   16.281477    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019487    6.634689   16.313938    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459669   14.202811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584378    3.686392   14.188661    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162991    4.414049   16.271410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574368    2.198953   16.345644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914355   14.188291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446926    8.138505   14.185444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727164    8.862476   16.280442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442750    6.637315   16.302743    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157436    8.862916   16.269692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331053    1.771328   19.528615    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279499    2.618604   17.971850    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559251    2.457832   19.881394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031969    4.577479   19.658061    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197086    4.449795   18.582844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760872    4.009856   19.611188    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396960    4.936700   18.517717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803535    1.490947   20.276404    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722742    3.075519   20.305252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353586    6.186243   19.668731    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353338    7.079391   18.558641    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096941    6.821691   20.100699    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035676    9.012940   19.667047    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197476    8.952421   18.577876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472131   19.696836    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395796    9.315544   18.519328    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665073    5.885555   20.064324    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595753    7.608889   20.071957    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486703    2.610251   19.374487    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044708    4.516796   19.580295    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345912    0.400338   19.533109    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275161    2.300630   20.632410    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483629    7.026314   19.564808    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046698    8.914315   19.578468    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330435    4.849509   19.527010    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099502    6.756534   20.451807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:31  -6.24   +inf  -269.540778    2             
iter:   2  18:04:35  -6.69  -4.35  -269.540776    2             
iter:   3  18:05:40  -7.35  -4.46  -269.540707    2             
iter:   4  18:06:45  -7.01  -5.09  -269.540692    2             
iter:   5  18:07:50  -7.95  -5.60  -269.540697    2             

Converged after 5 iterations.

Dipole moment: (46.290901, -6.458760, 0.444884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.998879
Potential:     +463.003084
External:        +0.000000
XC:            -125.245243
Entropy (-ST):   -0.523023
Local:          +10.961852
--------------------------
Free energy:   -269.802208
Extrapolated:  -269.540697

Fermi level: -1.95741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24088    0.23613
  0   296     -2.20331    0.23030
  0   297     -2.05152    0.17983
  0   298     -1.68626    0.01557

  1   295     -2.28375    0.24079
  1   296     -2.25650    0.23804
  1   297     -2.15606    0.21984
  1   298     -2.05354    0.18085



Forces in eV/Ang:
  0 Cu    0.00267   -0.00617    0.02950
  1 Cu    0.00332   -0.00070    0.04670
  2 Cu    0.00388    0.00160    0.04598
  3 Cu   -0.00214    0.00098    0.04517
  4 Cu    0.01129   -0.01270   -0.02778
  5 Cu    0.00095    0.00170   -0.00853
  6 Cu   -0.01628   -0.02177   -0.03235
  7 Cu    0.00054   -0.01622   -0.02113
  8 Cu    0.00026   -0.00008   -0.00064
  9 Cu   -0.00003    0.00011    0.00041
 10 Cu    0.00019    0.00020    0.00033
 11 Cu    0.00038   -0.00020    0.00051
 12 Cu    0.00131   -0.00175    0.00187
 13 Cu    0.00065    0.00028    0.00239
 14 Cu    0.00059   -0.00147    0.00036
 15 Cu    0.00003    0.00018    0.00142
 16 Cu   -0.00353    0.00137    0.05099
 17 Cu    0.00152   -0.00037    0.03528
 18 Cu    0.00195    0.00892    0.03002
 19 Cu   -0.00940    0.00024    0.04614
 20 Cu   -0.00990   -0.03216   -0.01303
 21 Cu    0.00215   -0.01649   -0.00983
 22 Cu   -0.01252   -0.00017   -0.04970
 23 Cu    0.00027   -0.00071    0.00002
 24 Cu    0.00008   -0.00021   -0.00015
 25 Cu    0.00050   -0.00020    0.00019
 26 Cu   -0.00002   -0.00014    0.00036
 27 Cu    0.00026   -0.00075    0.00131
 28 Cu    0.00011   -0.00019    0.00054
 29 Cu    0.00090    0.00002   -0.00147
 30 Cu   -0.00465    0.00139    0.05084
 31 Cu   -0.00005   -0.00135    0.03827
 32 Cu   -0.00246   -0.00439   -0.04756
 33 Cu    0.00175   -0.01669   -0.06721
 34 Cu    0.00006   -0.00036   -0.00002
 35 Cu    0.00062   -0.00015   -0.00085
 36 Cu    0.00010   -0.00071    0.00110
 37 Cu    0.00087    0.00082    0.00006
 38 Cu    0.00354    0.00292    0.04470
 39 Cu    0.00914   -0.00017    0.04966
 40 Cu   -0.00634   -0.00928   -0.04890
 41 Cu    0.01138   -0.01212   -0.04005
 42 Cu    0.00893   -0.00910   -0.03322
 43 Cu    0.00016   -0.00024    0.00026
 44 Cu    0.00034   -0.00032   -0.00051
 45 Cu    0.00037   -0.00058   -0.00022
 46 Cu    0.00039   -0.00010   -0.00133
 47 Cu    0.00044   -0.00019   -0.00027
 48 H     0.00439   -0.00007   -0.00258
 49 H     0.00293    0.00335   -0.00810
 50 H     0.00662    0.00339   -0.00382
 51 H     0.00279    0.00562    0.00150
 52 H     0.00321   -0.00250   -0.00238
 53 H    -0.00085   -0.00169   -0.00462
 54 H     0.00350   -0.00069    0.00001
 55 H    -0.00465   -0.01858   -0.00202
 56 H     0.01709   -0.02339    0.01408
 57 H     0.00244    0.00354    0.00074
 58 H     0.00058   -0.00008   -0.00060
 59 H     0.00014   -0.00316    0.00129
 60 H     0.00448    0.00462    0.00066
 61 H    -0.00157    0.00006   -0.00033
 62 H    -0.00001    0.00212    0.00068
 63 H    -0.00107   -0.00154   -0.00167
 64 H     0.00212   -0.00008   -0.00425
 65 H    -0.00076    0.00303    0.00079
 66 O     0.00487    0.00625   -0.00083
 67 O     0.00130   -0.02510    0.00731
 68 O     0.00344   -0.00163   -0.00169
 69 O     0.01667    0.04269   -0.00107
 70 O    -0.00077   -0.00153    0.00233
 71 O     0.00111   -0.00147   -0.00299
 72 O    -0.00048   -0.00121    0.00254
 73 O    -0.00237   -0.00600   -0.00228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154907    1.469486   14.198793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683342   14.187263    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738444    1.467006   14.199985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023429    3.683613   14.202779    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304036    4.398988   16.339578    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017963    2.184049   16.329221    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728085    4.416599   16.277859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449610    2.183155   16.297846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734068    5.919163   14.195287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137552   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301285    5.901712   14.205917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144336   14.187816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588376    6.639270   16.281479    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019488    6.634689   16.313937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459668   14.202812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584379    3.686392   14.188661    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162991    4.414048   16.271411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574369    2.198955   16.345643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162760    5.914355   14.188292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446926    8.138505   14.185444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727165    8.862475   16.280443    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442750    6.637315   16.302742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157437    8.862916   16.269692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331059    1.771327   19.528610    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279504    2.618606   17.971847    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559257    2.457836   19.881388    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031973    4.577486   19.658063    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197091    4.449791   18.582840    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760871    4.009854   19.611182    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396965    4.936699   18.517717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803529    1.490920   20.276401    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722766    3.075487   20.305271    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353590    6.186248   19.668732    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353338    7.079391   18.558640    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096941    6.821686   20.100700    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035683    9.012946   19.667048    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197473    8.952421   18.577876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472134   19.696837    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395795    9.315542   18.519326    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665077    5.885555   20.064318    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595752    7.608893   20.071958    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486709    2.610259   19.374482    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044711    4.516759   19.580306    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345917    0.400336   19.533106    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275186    2.300685   20.632407    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483628    7.026312   19.564811    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046699    8.914312   19.578463    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330434    4.849508   19.527013    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099499    6.756525   20.451803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:39  -7.13   +inf  -269.540704    2             
iter:   2  18:10:44  -7.20  -4.62  -269.540729    2             
iter:   3  18:11:49  -8.01  -4.68  -269.540703    2             

Converged after 3 iterations.

Dipole moment: (46.291053, -6.458654, 0.444936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.021375
Potential:     +463.023155
External:        +0.000000
XC:            -125.242761
Entropy (-ST):   -0.523025
Local:          +10.961791
--------------------------
Free energy:   -269.802215
Extrapolated:  -269.540703

Fermi level: -1.95747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24097    0.23613
  0   296     -2.20337    0.23031
  0   297     -2.05158    0.17983
  0   298     -1.68631    0.01557

  1   295     -2.28382    0.24079
  1   296     -2.25657    0.23804
  1   297     -2.15609    0.21983
  1   298     -2.05360    0.18085



Forces in eV/Ang:
  0 Cu    0.00270   -0.00617    0.02928
  1 Cu    0.00349   -0.00067    0.04604
  2 Cu    0.00392    0.00156    0.04577
  3 Cu   -0.00227    0.00110    0.04449
  4 Cu    0.01142   -0.01275   -0.02775
  5 Cu    0.00109    0.00146   -0.00882
  6 Cu   -0.01639   -0.02183   -0.03232
  7 Cu    0.00048   -0.01626   -0.02134
  8 Cu    0.00025    0.00003   -0.00027
  9 Cu    0.00010   -0.00010    0.00059
 10 Cu    0.00030    0.00039    0.00049
 11 Cu    0.00053   -0.00038    0.00068
 12 Cu    0.00162   -0.00167    0.00182
 13 Cu    0.00063    0.00040    0.00147
 14 Cu    0.00082   -0.00132   -0.00061
 15 Cu   -0.00015   -0.00035    0.00102
 16 Cu   -0.00332    0.00115    0.05032
 17 Cu    0.00170   -0.00046    0.03524
 18 Cu    0.00177    0.00887    0.02962
 19 Cu   -0.00955    0.00031    0.04613
 20 Cu   -0.00989   -0.03211   -0.01336
 21 Cu    0.00207   -0.01643   -0.00991
 22 Cu   -0.01240   -0.00005   -0.04997
 23 Cu    0.00037   -0.00087   -0.00007
 24 Cu    0.00005   -0.00005   -0.00024
 25 Cu    0.00053   -0.00048    0.00034
 26 Cu    0.00002   -0.00006    0.00033
 27 Cu    0.00030   -0.00113    0.00135
 28 Cu   -0.00002   -0.00033   -0.00006
 29 Cu    0.00079   -0.00005   -0.00123
 30 Cu   -0.00471    0.00153    0.05047
 31 Cu   -0.00009   -0.00119    0.03739
 32 Cu   -0.00255   -0.00449   -0.04776
 33 Cu    0.00173   -0.01661   -0.06738
 34 Cu   -0.00007   -0.00007    0.00006
 35 Cu    0.00033   -0.00028   -0.00051
 36 Cu   -0.00051   -0.00066    0.00083
 37 Cu    0.00101    0.00125   -0.00069
 38 Cu    0.00351    0.00283    0.04405
 39 Cu    0.00912   -0.00021    0.04973
 40 Cu   -0.00617   -0.00936   -0.04942
 41 Cu    0.01120   -0.01207   -0.04061
 42 Cu    0.00888   -0.00883   -0.03357
 43 Cu    0.00002   -0.00028    0.00021
 44 Cu    0.00032   -0.00017   -0.00050
 45 Cu   -0.00017   -0.00082    0.00055
 46 Cu    0.00045    0.00051   -0.00086
 47 Cu    0.00110   -0.00026   -0.00001
 48 H     0.00445    0.00016   -0.00261
 49 H     0.00295    0.00352   -0.00818
 50 H     0.00648    0.00373   -0.00373
 51 H     0.00243    0.00559    0.00169
 52 H     0.00335   -0.00259   -0.00225
 53 H    -0.00097   -0.00170   -0.00457
 54 H     0.00341   -0.00065    0.00020
 55 H    -0.00342   -0.01631   -0.00106
 56 H     0.01559   -0.02087    0.01321
 57 H     0.00252    0.00336    0.00077
 58 H     0.00065   -0.00023   -0.00049
 59 H     0.00005   -0.00337    0.00133
 60 H     0.00474    0.00454    0.00052
 61 H    -0.00180   -0.00006   -0.00014
 62 H     0.00020    0.00215    0.00065
 63 H    -0.00090   -0.00163   -0.00164
 64 H     0.00219   -0.00011   -0.00420
 65 H    -0.00084    0.00288    0.00078
 66 O     0.00490    0.00713   -0.00008
 67 O     0.00162   -0.02574    0.00739
 68 O     0.00408   -0.00183   -0.00168
 69 O     0.01648    0.04037   -0.00137
 70 O    -0.00048   -0.00207    0.00231
 71 O     0.00076   -0.00187   -0.00283
 72 O    -0.00065   -0.00093    0.00259
 73 O    -0.00241   -0.00721   -0.00220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154908    1.469486   14.198792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683342   14.187264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738445    1.467007   14.199986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023429    3.683613   14.202780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304039    4.398985   16.339581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017964    2.184050   16.329225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728087    4.416596   16.277859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449610    2.183155   16.297849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734069    5.919161   14.195287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137551   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301286    5.901712   14.205918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144336   14.187817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588376    6.639268   16.281482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312169    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019489    6.634689   16.313934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459667   14.202812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584380    3.686392   14.188659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162990    4.414046   16.271414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574371    2.198957   16.345643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162761    5.914355   14.188292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446927    8.138504   14.185443    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727165    8.862474   16.280445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442751    6.637316   16.302739    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157438    8.862916   16.269693    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331068    1.771325   19.528602    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279513    2.618610   17.971843    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559266    2.457842   19.881379    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031979    4.577498   19.658067    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197098    4.449785   18.582835    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760869    4.009851   19.611171    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396973    4.936698   18.517717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803522    1.490883   20.276397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722802    3.075441   20.305299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353595    6.186255   19.668733    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353340    7.079391   18.558638    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096942    6.821679   20.100703    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035693    9.012956   19.667049    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197470    8.952421   18.577876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472139   19.696838    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395794    9.315538   18.519322    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665081    5.885555   20.064309    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595750    7.608899   20.071960    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486717    2.610271   19.374476    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044716    4.516704   19.580322    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345925    0.400333   19.533103    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275223    2.300768   20.632402    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483626    7.026309   19.564815    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046700    8.914308   19.578456    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330433    4.849506   19.527018    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099494    6.756511   20.451799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:56  -6.20   +inf  -269.540782    2             
iter:   2  18:18:00  -7.58  -4.85  -269.540734    2             
iter:   3  18:19:05  -7.30  -5.04  -269.540719    2             
iter:   4  18:20:10  -7.16  -5.11  -269.540707    2             
iter:   5  18:21:14  -8.34  -5.65  -269.540710    2             

Converged after 5 iterations.

Dipole moment: (46.291010, -6.458568, 0.444941) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.999017
Potential:     +463.002896
External:        +0.000000
XC:            -125.244878
Entropy (-ST):   -0.523023
Local:          +10.961801
--------------------------
Free energy:   -269.802222
Extrapolated:  -269.540710

Fermi level: -1.95739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24086    0.23613
  0   296     -2.20330    0.23030
  0   297     -2.05151    0.17983
  0   298     -1.68624    0.01557

  1   295     -2.28374    0.24079
  1   296     -2.25649    0.23804
  1   297     -2.15603    0.21984
  1   298     -2.05353    0.18085



Forces in eV/Ang:
  0 Cu    0.00269   -0.00617    0.02952
  1 Cu    0.00340   -0.00068    0.04653
  2 Cu    0.00389    0.00156    0.04598
  3 Cu   -0.00220    0.00105    0.04498
  4 Cu    0.01136   -0.01272   -0.02774
  5 Cu    0.00103    0.00158   -0.00861
  6 Cu   -0.01633   -0.02178   -0.03232
  7 Cu    0.00051   -0.01624   -0.02118
  8 Cu    0.00025   -0.00007   -0.00062
  9 Cu    0.00004    0.00003    0.00040
 10 Cu    0.00027    0.00026    0.00024
 11 Cu    0.00043   -0.00028    0.00042
 12 Cu    0.00132   -0.00167    0.00169
 13 Cu    0.00062    0.00024    0.00194
 14 Cu    0.00054   -0.00138    0.00005
 15 Cu   -0.00001    0.00011    0.00115
 16 Cu   -0.00343    0.00129    0.05082
 17 Cu    0.00159   -0.00042    0.03535
 18 Cu    0.00187    0.00891    0.02993
 19 Cu   -0.00945    0.00026    0.04623
 20 Cu   -0.00990   -0.03215   -0.01314
 21 Cu    0.00213   -0.01646   -0.00983
 22 Cu   -0.01248   -0.00012   -0.04979
 23 Cu    0.00029   -0.00075   -0.00016
 24 Cu    0.00008   -0.00014   -0.00035
 25 Cu    0.00050   -0.00028    0.00009
 26 Cu   -0.00001   -0.00010    0.00025
 27 Cu    0.00026   -0.00071    0.00124
 28 Cu    0.00016   -0.00024    0.00037
 29 Cu    0.00090   -0.00000   -0.00144
 30 Cu   -0.00467    0.00144    0.05077
 31 Cu   -0.00007   -0.00128    0.03801
 32 Cu   -0.00251   -0.00444   -0.04763
 33 Cu    0.00174   -0.01665   -0.06724
 34 Cu   -0.00002   -0.00029   -0.00011
 35 Cu    0.00049   -0.00019   -0.00092
 36 Cu    0.00010   -0.00065    0.00090
 37 Cu    0.00091    0.00074   -0.00028
 38 Cu    0.00352    0.00290    0.04453
 39 Cu    0.00912   -0.00020    0.04977
 40 Cu   -0.00627   -0.00932   -0.04909
 41 Cu    0.01130   -0.01210   -0.04022
 42 Cu    0.00890   -0.00897   -0.03335
 43 Cu    0.00013   -0.00023    0.00010
 44 Cu    0.00032   -0.00027   -0.00072
 45 Cu    0.00033   -0.00059   -0.00018
 46 Cu    0.00038   -0.00008   -0.00125
 47 Cu    0.00043   -0.00021   -0.00026
 48 H     0.00414    0.00057   -0.00271
 49 H     0.00296    0.00342   -0.00806
 50 H     0.00635    0.00376   -0.00367
 51 H     0.00304    0.00544    0.00157
 52 H     0.00307   -0.00259   -0.00116
 53 H    -0.00092   -0.00175   -0.00454
 54 H     0.00351   -0.00068    0.00041
 55 H    -0.00102   -0.01248    0.00067
 56 H     0.01358   -0.01792    0.01198
 57 H     0.00260    0.00322    0.00079
 58 H     0.00063   -0.00014   -0.00030
 59 H     0.00010   -0.00332    0.00128
 60 H     0.00397    0.00464    0.00066
 61 H    -0.00151    0.00004   -0.00094
 62 H     0.00000    0.00201    0.00069
 63 H    -0.00102   -0.00159   -0.00178
 64 H     0.00192   -0.00066   -0.00439
 65 H    -0.00059    0.00243    0.00092
 66 O     0.00565    0.00579   -0.00059
 67 O     0.00122   -0.02454    0.00622
 68 O     0.00371   -0.00177   -0.00153
 69 O     0.01683    0.03132   -0.00139
 70 O    -0.00085   -0.00122    0.00202
 71 O     0.00127   -0.00131   -0.00231
 72 O    -0.00044   -0.00077    0.00206
 73 O    -0.00235   -0.00527   -0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154909    1.469486   14.198790    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683342   14.187266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738445    1.467007   14.199987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023430    3.683612   14.202782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304042    4.398981   16.339586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017966    2.184051   16.329231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728089    4.416592   16.277859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449609    2.183155   16.297853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734069    5.919159   14.195288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137551   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301288    5.901711   14.205918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144335   14.187819    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588377    6.639265   16.281486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312170    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019492    6.634690   16.313931    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459667   14.202812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584382    3.686392   14.188658    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162990    4.414044   16.271417    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574373    2.198960   16.345641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162761    5.914354   14.188293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446928    8.138504   14.185442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727165    8.862472   16.280446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442752    6.637316   16.302737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157440    8.862916   16.269693    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331080    1.771324   19.528592    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279525    2.618615   17.971837    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559278    2.457850   19.881367    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031987    4.577512   19.658071    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197107    4.449778   18.582830    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760868    4.009847   19.611158    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396983    4.936697   18.517717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803515    1.490839   20.276394    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722847    3.075383   20.305335    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353601    6.186265   19.668735    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353341    7.079391   18.558637    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096942    6.821670   20.100706    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035706    9.012970   19.667051    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197465    8.952422   18.577875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472145   19.696840    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395792    9.315533   18.519317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665087    5.885554   20.064297    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595748    7.608907   20.071962    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486729    2.610287   19.374468    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044721    4.516632   19.580342    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345935    0.400328   19.533098    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275273    2.300871   20.632397    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483624    7.026304   19.564821    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046703    8.914304   19.578448    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330432    4.849504   19.527025    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099487    6.756493   20.451792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:06  -7.39   +inf  -269.540716    2             
iter:   2  18:24:11  -8.65  -5.23  -269.540716    2             
iter:   3  18:25:16  -8.44  -5.39  -269.540720    2             

Converged after 3 iterations.

Dipole moment: (46.291103, -6.458562, 0.444811) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.022857
Potential:     +463.024098
External:        +0.000000
XC:            -125.242200
Entropy (-ST):   -0.523023
Local:          +10.961751
--------------------------
Free energy:   -269.802231
Extrapolated:  -269.540720

Fermi level: -1.95742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24091    0.23613
  0   296     -2.20333    0.23031
  0   297     -2.05153    0.17983
  0   298     -1.68627    0.01557

  1   295     -2.28377    0.24079
  1   296     -2.25652    0.23804
  1   297     -2.15609    0.21985
  1   298     -2.05356    0.18085



Forces in eV/Ang:
  0 Cu    0.00264   -0.00615    0.02942
  1 Cu    0.00325   -0.00071    0.04679
  2 Cu    0.00392    0.00164    0.04597
  3 Cu   -0.00210    0.00092    0.04530
  4 Cu    0.01121   -0.01268   -0.02773
  5 Cu    0.00087    0.00182   -0.00850
  6 Cu   -0.01623   -0.02177   -0.03233
  7 Cu    0.00056   -0.01619   -0.02112
  8 Cu    0.00027   -0.00009   -0.00039
  9 Cu   -0.00009    0.00012    0.00060
 10 Cu    0.00011    0.00014    0.00068
 11 Cu    0.00039   -0.00012    0.00086
 12 Cu    0.00146   -0.00179    0.00225
 13 Cu    0.00067    0.00039    0.00248
 14 Cu    0.00084   -0.00143   -0.00005
 15 Cu    0.00003   -0.00017    0.00152
 16 Cu   -0.00364    0.00143    0.05105
 17 Cu    0.00145   -0.00031    0.03520
 18 Cu    0.00202    0.00892    0.03007
 19 Cu   -0.00939    0.00022    0.04603
 20 Cu   -0.00988   -0.03216   -0.01290
 21 Cu    0.00215   -0.01653   -0.00974
 22 Cu   -0.01255   -0.00023   -0.04955
 23 Cu    0.00026   -0.00067    0.00039
 24 Cu    0.00008   -0.00029    0.00024
 25 Cu    0.00050   -0.00019    0.00053
 26 Cu   -0.00001   -0.00018    0.00059
 27 Cu    0.00028   -0.00108    0.00121
 28 Cu   -0.00011   -0.00015    0.00018
 29 Cu    0.00076    0.00003   -0.00138
 30 Cu   -0.00465    0.00135    0.05086
 31 Cu   -0.00001   -0.00142    0.03843
 32 Cu   -0.00240   -0.00433   -0.04743
 33 Cu    0.00179   -0.01675   -0.06707
 34 Cu    0.00013   -0.00037    0.00029
 35 Cu    0.00067   -0.00012   -0.00040
 36 Cu   -0.00037   -0.00079    0.00105
 37 Cu    0.00083    0.00117   -0.00003
 38 Cu    0.00358    0.00291    0.04478
 39 Cu    0.00920   -0.00012    0.04953
 40 Cu   -0.00640   -0.00920   -0.04873
 41 Cu    0.01142   -0.01214   -0.03992
 42 Cu    0.00895   -0.00923   -0.03306
 43 Cu    0.00015   -0.00026    0.00060
 44 Cu    0.00032   -0.00033   -0.00002
 45 Cu    0.00010   -0.00067    0.00050
 46 Cu    0.00049    0.00034   -0.00123
 47 Cu    0.00095   -0.00019   -0.00010
 48 H     0.00408    0.00096   -0.00283
 49 H     0.00294    0.00357   -0.00800
 50 H     0.00616    0.00422   -0.00364
 51 H     0.00271    0.00528    0.00170
 52 H     0.00310   -0.00279   -0.00080
 53 H    -0.00100   -0.00179   -0.00450
 54 H     0.00344   -0.00072    0.00070
 55 H     0.00122   -0.00841    0.00228
 56 H     0.01113   -0.01378    0.01051
 57 H     0.00272    0.00296    0.00086
 58 H     0.00067   -0.00024   -0.00006
 59 H    -0.00002   -0.00349    0.00133
 60 H     0.00412    0.00461    0.00057
 61 H    -0.00161    0.00002   -0.00083
 62 H     0.00015    0.00206    0.00068
 63 H    -0.00090   -0.00161   -0.00170
 64 H     0.00195   -0.00080   -0.00435
 65 H    -0.00058    0.00220    0.00093
 66 O     0.00547    0.00617   -0.00138
 67 O     0.00084   -0.02474    0.00544
 68 O     0.00377   -0.00164   -0.00162
 69 O     0.01665    0.02839   -0.00179
 70 O    -0.00068   -0.00154    0.00188
 71 O     0.00164   -0.00094   -0.00183
 72 O    -0.00027   -0.00073    0.00178
 73 O    -0.00222   -0.00617   -0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154910    1.469485   14.198788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683343   14.187268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738445    1.467008   14.199989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023432    3.683612   14.202784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304047    4.398975   16.339592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017968    2.184052   16.329239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728091    4.416587   16.277860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449609    2.183155   16.297859    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734070    5.919157   14.195288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020352    8.137550   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301289    5.901711   14.205919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144335   14.187820    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588378    6.639262   16.281491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019494    6.634690   16.313926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459666   14.202813    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584384    3.686391   14.188656    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162988    4.414042   16.271421    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574376    2.198964   16.345640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162761    5.914353   14.188294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446929    8.138503   14.185441    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727166    8.862470   16.280448    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442753    6.637317   16.302733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157443    8.862916   16.269694    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331095    1.771323   19.528578    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279540    2.618622   17.971830    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559293    2.457862   19.881352    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031997    4.577531   19.658077    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197119    4.449767   18.582824    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760865    4.009842   19.611141    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396995    4.936695   18.517718    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803511    1.490790   20.276394    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722900    3.075318   20.305378    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353610    6.186277   19.668738    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353344    7.079390   18.558635    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096943    6.821658   20.100710    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035722    9.012986   19.667053    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197460    8.952423   18.577873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794148    8.472153   19.696842    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395789    9.315528   18.519310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665095    5.885553   20.064281    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595746    7.608916   20.071965    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486744    2.610306   19.374458    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044727    4.516542   19.580365    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345948    0.400323   19.533092    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275337    2.300993   20.632389    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483621    7.026299   19.564828    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046707    8.914299   19.578439    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330430    4.849501   19.527033    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099479    6.756472   20.451784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:29:00  -6.41   +inf  -269.540850    2             
iter:   2  18:30:04  -6.23  -4.14  -269.540889    2             
iter:   3  18:31:09  -7.12  -4.20  -269.540732    2             
iter:   4  18:32:14  -7.29  -5.31  -269.540725    2             
iter:   5  18:33:18  -8.31  -5.61  -269.540728    2             

Converged after 5 iterations.

Dipole moment: (46.291128, -6.458498, 0.444850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.008155
Potential:     +463.010645
External:        +0.000000
XC:            -125.243479
Entropy (-ST):   -0.523024
Local:          +10.961773
--------------------------
Free energy:   -269.802239
Extrapolated:  -269.540728

Fermi level: -1.95741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24089    0.23613
  0   296     -2.20332    0.23031
  0   297     -2.05152    0.17983
  0   298     -1.68626    0.01557

  1   295     -2.28376    0.24079
  1   296     -2.25651    0.23804
  1   297     -2.15607    0.21985
  1   298     -2.05355    0.18085



Forces in eV/Ang:
  0 Cu    0.00265   -0.00617    0.02949
  1 Cu    0.00326   -0.00070    0.04679
  2 Cu    0.00389    0.00162    0.04600
  3 Cu   -0.00211    0.00095    0.04529
  4 Cu    0.01124   -0.01269   -0.02777
  5 Cu    0.00091    0.00178   -0.00850
  6 Cu   -0.01626   -0.02176   -0.03236
  7 Cu    0.00054   -0.01620   -0.02109
  8 Cu    0.00026   -0.00012   -0.00054
  9 Cu   -0.00004    0.00013    0.00053
 10 Cu    0.00017    0.00016    0.00044
 11 Cu    0.00034   -0.00017    0.00063
 12 Cu    0.00121   -0.00166    0.00209
 13 Cu    0.00063    0.00018    0.00252
 14 Cu    0.00060   -0.00137    0.00043
 15 Cu    0.00011    0.00009    0.00148
 16 Cu   -0.00361    0.00143    0.05107
 17 Cu    0.00145   -0.00034    0.03525
 18 Cu    0.00201    0.00893    0.03006
 19 Cu   -0.00937    0.00021    0.04609
 20 Cu   -0.00989   -0.03218   -0.01295
 21 Cu    0.00217   -0.01651   -0.00980
 22 Cu   -0.01255   -0.00019   -0.04962
 23 Cu    0.00025   -0.00068    0.00020
 24 Cu    0.00012   -0.00023    0.00001
 25 Cu    0.00049   -0.00014    0.00031
 26 Cu   -0.00004   -0.00016    0.00050
 27 Cu    0.00024   -0.00069    0.00133
 28 Cu    0.00009   -0.00015    0.00051
 29 Cu    0.00083    0.00003   -0.00126
 30 Cu   -0.00464    0.00135    0.05087
 31 Cu   -0.00002   -0.00140    0.03843
 32 Cu   -0.00242   -0.00437   -0.04751
 33 Cu    0.00179   -0.01673   -0.06716
 34 Cu    0.00009   -0.00042    0.00014
 35 Cu    0.00065   -0.00012   -0.00073
 36 Cu    0.00015   -0.00068    0.00109
 37 Cu    0.00080    0.00066    0.00004
 38 Cu    0.00356    0.00292    0.04481
 39 Cu    0.00918   -0.00014    0.04960
 40 Cu   -0.00639   -0.00923   -0.04879
 41 Cu    0.01142   -0.01213   -0.03996
 42 Cu    0.00894   -0.00918   -0.03312
 43 Cu    0.00018   -0.00022    0.00041
 44 Cu    0.00031   -0.00033   -0.00038
 45 Cu    0.00042   -0.00054    0.00012
 46 Cu    0.00044   -0.00008   -0.00117
 47 Cu    0.00042   -0.00018   -0.00012
 48 H     0.00373    0.00152   -0.00291
 49 H     0.00294    0.00350   -0.00781
 50 H     0.00597    0.00427   -0.00351
 51 H     0.00328    0.00507    0.00159
 52 H     0.00277   -0.00276    0.00061
 53 H    -0.00094   -0.00181   -0.00440
 54 H     0.00351   -0.00069    0.00103
 55 H     0.00467   -0.00309    0.00481
 56 H     0.00802   -0.00938    0.00859
 57 H     0.00283    0.00271    0.00090
 58 H     0.00066   -0.00020    0.00023
 59 H     0.00002   -0.00347    0.00128
 60 H     0.00328    0.00467    0.00073
 61 H    -0.00132    0.00010   -0.00167
 62 H    -0.00001    0.00187    0.00073
 63 H    -0.00097   -0.00160   -0.00183
 64 H     0.00159   -0.00154   -0.00458
 65 H    -0.00029    0.00159    0.00111
 66 O     0.00648    0.00468   -0.00154
 67 O     0.00074   -0.02323    0.00372
 68 O     0.00367   -0.00155   -0.00152
 69 O     0.01696    0.01217   -0.00201
 70 O    -0.00113   -0.00072    0.00141
 71 O     0.00217   -0.00056   -0.00120
 72 O    -0.00025   -0.00045    0.00117
 73 O    -0.00220   -0.00394   -0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154911    1.469485   14.198786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683343   14.187270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738446    1.467009   14.199991    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023433    3.683611   14.202786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304052    4.398969   16.339599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017970    2.184054   16.329248    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728094    4.416581   16.277860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449608    2.183155   16.297866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734071    5.919154   14.195289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020353    8.137550   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301292    5.901710   14.205920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144334   14.187823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588379    6.639259   16.281497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019498    6.634691   16.313921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459664   14.202813    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584386    3.686391   14.188653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162987    4.414039   16.271426    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574379    2.198968   16.345638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162762    5.914352   14.188296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446930    8.138502   14.185440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727167    8.862468   16.280450    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442755    6.637318   16.302729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157445    8.862915   16.269694    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331112    1.771323   19.528562    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279558    2.618630   17.971821    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559312    2.457876   19.881334    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032010    4.577553   19.658084    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197133    4.449755   18.582819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760862    4.009836   19.611120    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397011    4.936692   18.517720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803514    1.490742   20.276399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722957    3.075248   20.305426    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353621    6.186291   19.668741    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353346    7.079390   18.558634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.821644   20.100714    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035740    9.013007   19.667056    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197453    8.952423   18.577869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794147    8.472163   19.696844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395786    9.315520   18.519302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665103    5.885550   20.064262    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595744    7.608925   20.071969    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486764    2.610327   19.374444    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044734    4.516434   19.580391    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345962    0.400317   19.533085    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275414    2.301116   20.632379    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483617    7.026293   19.564836    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046713    8.914295   19.578430    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330429    4.849498   19.527041    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099470    6.756447   20.451774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:05  -6.56   +inf  -269.540791    2             
iter:   2  18:36:09  -6.56  -4.30  -269.540822    2             
iter:   3  18:37:14  -7.39  -4.37  -269.540738    2             
iter:   4  18:38:19  -7.22  -5.33  -269.540732    2             
iter:   5  18:39:24  -8.62  -5.68  -269.540735    2             

Converged after 5 iterations.

Dipole moment: (46.291246, -6.458563, 0.444871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.012723
Potential:     +463.014441
External:        +0.000000
XC:            -125.242725
Entropy (-ST):   -0.523023
Local:          +10.961784
--------------------------
Free energy:   -269.802246
Extrapolated:  -269.540735

Fermi level: -1.95739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24086    0.23613
  0   296     -2.20329    0.23031
  0   297     -2.05150    0.17983
  0   298     -1.68623    0.01557

  1   295     -2.28373    0.24079
  1   296     -2.25648    0.23804
  1   297     -2.15605    0.21985
  1   298     -2.05352    0.18085



Forces in eV/Ang:
  0 Cu    0.00265   -0.00615    0.02951
  1 Cu    0.00326   -0.00070    0.04682
  2 Cu    0.00390    0.00163    0.04605
  3 Cu   -0.00211    0.00094    0.04533
  4 Cu    0.01123   -0.01268   -0.02775
  5 Cu    0.00090    0.00179   -0.00853
  6 Cu   -0.01626   -0.02177   -0.03235
  7 Cu    0.00055   -0.01620   -0.02110
  8 Cu    0.00026   -0.00011   -0.00049
  9 Cu   -0.00004    0.00011    0.00050
 10 Cu    0.00015    0.00016    0.00051
 11 Cu    0.00037   -0.00015    0.00069
 12 Cu    0.00130   -0.00165    0.00212
 13 Cu    0.00063    0.00025    0.00240
 14 Cu    0.00072   -0.00133    0.00022
 15 Cu    0.00009   -0.00006    0.00145
 16 Cu   -0.00362    0.00142    0.05108
 17 Cu    0.00146   -0.00033    0.03530
 18 Cu    0.00201    0.00892    0.03011
 19 Cu   -0.00939    0.00021    0.04613
 20 Cu   -0.00988   -0.03216   -0.01294
 21 Cu    0.00215   -0.01651   -0.00979
 22 Cu   -0.01255   -0.00020   -0.04962
 23 Cu    0.00026   -0.00067    0.00022
 24 Cu    0.00011   -0.00025    0.00004
 25 Cu    0.00049   -0.00017    0.00037
 26 Cu   -0.00002   -0.00016    0.00048
 27 Cu    0.00026   -0.00086    0.00127
 28 Cu    0.00001   -0.00017    0.00033
 29 Cu    0.00079   -0.00002   -0.00128
 30 Cu   -0.00465    0.00136    0.05092
 31 Cu   -0.00002   -0.00140    0.03845
 32 Cu   -0.00242   -0.00437   -0.04748
 33 Cu    0.00180   -0.01674   -0.06713
 34 Cu    0.00010   -0.00039    0.00017
 35 Cu    0.00063   -0.00012   -0.00060
 36 Cu   -0.00009   -0.00068    0.00106
 37 Cu    0.00081    0.00085   -0.00005
 38 Cu    0.00357    0.00291    0.04483
 39 Cu    0.00919   -0.00014    0.04962
 40 Cu   -0.00639   -0.00922   -0.04879
 41 Cu    0.01142   -0.01214   -0.03998
 42 Cu    0.00895   -0.00919   -0.03311
 43 Cu    0.00016   -0.00023    0.00043
 44 Cu    0.00031   -0.00032   -0.00028
 45 Cu    0.00026   -0.00060    0.00027
 46 Cu    0.00046    0.00009   -0.00116
 47 Cu    0.00066   -0.00021   -0.00012
 48 H     0.00356    0.00203   -0.00303
 49 H     0.00295    0.00359   -0.00773
 50 H     0.00577    0.00464   -0.00344
 51 H     0.00318    0.00483    0.00164
 52 H     0.00266   -0.00291    0.00138
 53 H    -0.00097   -0.00182   -0.00432
 54 H     0.00349   -0.00067    0.00133
 55 H     0.00765    0.00185    0.00696
 56 H     0.00505   -0.00464    0.00675
 57 H     0.00295    0.00240    0.00095
 58 H     0.00069   -0.00025    0.00049
 59 H    -0.00006   -0.00357    0.00128
 60 H     0.00307    0.00464    0.00072
 61 H    -0.00129    0.00009   -0.00187
 62 H     0.00004    0.00182    0.00074
 63 H    -0.00090   -0.00163   -0.00183
 64 H     0.00146   -0.00193   -0.00462
 65 H    -0.00017    0.00115    0.00117
 66 O     0.00676    0.00436   -0.00164
 67 O     0.00053   -0.02279    0.00261
 68 O     0.00365   -0.00139   -0.00144
 69 O     0.01697    0.00308   -0.00233
 70 O    -0.00118   -0.00059    0.00118
 71 O     0.00258   -0.00022   -0.00051
 72 O    -0.00010   -0.00031    0.00080
 73 O    -0.00206   -0.00367   -0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154913    1.469484   14.198783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683344   14.187273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738446    1.467010   14.199994    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023435    3.683610   14.202790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304058    4.398962   16.339608    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017974    2.184056   16.329260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728097    4.416574   16.277862    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449607    2.183155   16.297873    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734073    5.919150   14.195290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020353    8.137549   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301294    5.901710   14.205921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144333   14.187825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588380    6.639254   16.281504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019502    6.634691   16.313915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459662   14.202814    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584389    3.686390   14.188650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162986    4.414035   16.271432    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574383    2.198973   16.345636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162763    5.914351   14.188298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446931    8.138500   14.185439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727168    8.862465   16.280452    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442757    6.637318   16.302723    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157448    8.862915   16.269695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331132    1.771324   19.528542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279579    2.618640   17.971810    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559333    2.457893   19.881314    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032026    4.577578   19.658093    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197149    4.449740   18.582816    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760859    4.009828   19.611097    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397029    4.936689   18.517722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803526    1.490702   20.276411    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723015    3.075181   20.305477    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353634    6.186307   19.668745    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353349    7.079389   18.558633    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.821627   20.100720    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035761    9.013032   19.667059    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197446    8.952425   18.577864    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794147    8.472173   19.696847    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395782    9.315512   18.519293    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665112    5.885545   20.064239    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595741    7.608935   20.071973    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486788    2.610350   19.374428    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044740    4.516310   19.580417    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345980    0.400310   19.533077    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275505    2.301230   20.632366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483612    7.026288   19.564845    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046722    8.914292   19.578421    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330428    4.849495   19.527049    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099459    6.756421   20.451762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:15  -6.63   +inf  -269.540790    2             
iter:   2  18:42:19  -6.54  -4.29  -269.540828    2             
iter:   3  18:43:24  -7.39  -4.36  -269.540742    2             
iter:   4  18:44:29  -7.42  -5.39  -269.540739    2             

Converged after 4 iterations.

Dipole moment: (46.291356, -6.458716, 0.445069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.013109
Potential:     +463.014467
External:        +0.000000
XC:            -125.242402
Entropy (-ST):   -0.523026
Local:          +10.961818
--------------------------
Free energy:   -269.802252
Extrapolated:  -269.540739

Fermi level: -1.95737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24084    0.23613
  0   296     -2.20328    0.23031
  0   297     -2.05148    0.17983
  0   298     -1.68621    0.01557

  1   295     -2.28371    0.24079
  1   296     -2.25646    0.23804
  1   297     -2.15598    0.21983
  1   298     -2.05350    0.18085



Forces in eV/Ang:
  0 Cu    0.00266   -0.00616    0.02926
  1 Cu    0.00329   -0.00069    0.04646
  2 Cu    0.00390    0.00161    0.04577
  3 Cu   -0.00211    0.00096    0.04497
  4 Cu    0.01126   -0.01270   -0.02792
  5 Cu    0.00094    0.00172   -0.00875
  6 Cu   -0.01629   -0.02178   -0.03253
  7 Cu    0.00052   -0.01621   -0.02133
  8 Cu    0.00026   -0.00011   -0.00068
  9 Cu   -0.00002    0.00008    0.00028
 10 Cu    0.00019    0.00019    0.00024
 11 Cu    0.00039   -0.00019    0.00040
 12 Cu    0.00123   -0.00160    0.00179
 13 Cu    0.00061    0.00015    0.00207
 14 Cu    0.00062   -0.00126    0.00002
 15 Cu    0.00013   -0.00002    0.00113
 16 Cu   -0.00360    0.00139    0.05073
 17 Cu    0.00148   -0.00036    0.03506
 18 Cu    0.00198    0.00891    0.02977
 19 Cu   -0.00940    0.00022    0.04591
 20 Cu   -0.00989   -0.03215   -0.01319
 21 Cu    0.00214   -0.01649   -0.00999
 22 Cu   -0.01253   -0.00016   -0.04987
 23 Cu    0.00026   -0.00063   -0.00012
 24 Cu    0.00010   -0.00022   -0.00027
 25 Cu    0.00048   -0.00019    0.00009
 26 Cu   -0.00003   -0.00015    0.00024
 27 Cu    0.00024   -0.00071    0.00104
 28 Cu    0.00006   -0.00022    0.00019
 29 Cu    0.00081   -0.00003   -0.00145
 30 Cu   -0.00466    0.00136    0.05062
 31 Cu   -0.00003   -0.00136    0.03806
 32 Cu   -0.00244   -0.00440   -0.04774
 33 Cu    0.00181   -0.01672   -0.06741
 34 Cu    0.00006   -0.00037   -0.00009
 35 Cu    0.00058   -0.00011   -0.00089
 36 Cu    0.00006   -0.00061    0.00081
 37 Cu    0.00080    0.00068   -0.00032
 38 Cu    0.00356    0.00290    0.04451
 39 Cu    0.00919   -0.00015    0.04945
 40 Cu   -0.00636   -0.00926   -0.04908
 41 Cu    0.01139   -0.01212   -0.04029
 42 Cu    0.00894   -0.00913   -0.03337
 43 Cu    0.00015   -0.00019    0.00013
 44 Cu    0.00032   -0.00032   -0.00062
 45 Cu    0.00034   -0.00055   -0.00008
 46 Cu    0.00044   -0.00003   -0.00131
 47 Cu    0.00051   -0.00023   -0.00035
 48 H     0.00338    0.00253   -0.00314
 49 H     0.00296    0.00362   -0.00772
 50 H     0.00554    0.00491   -0.00330
 51 H     0.00333    0.00454    0.00164
 52 H     0.00248   -0.00308    0.00234
 53 H    -0.00095   -0.00184   -0.00424
 54 H     0.00353   -0.00065    0.00159
 55 H     0.01062    0.00652    0.00907
 56 H     0.00240   -0.00037    0.00512
 57 H     0.00307    0.00216    0.00101
 58 H     0.00071   -0.00026    0.00073
 59 H    -0.00008   -0.00365    0.00125
 60 H     0.00261    0.00467    0.00078
 61 H    -0.00115    0.00011   -0.00235
 62 H     0.00000    0.00170    0.00076
 63 H    -0.00088   -0.00166   -0.00193
 64 H     0.00130   -0.00240   -0.00470
 65 H    -0.00001    0.00065    0.00125
 66 O     0.00751    0.00378   -0.00111
 67 O     0.00028   -0.02202    0.00173
 68 O     0.00351   -0.00136   -0.00110
 69 O     0.01734   -0.00643   -0.00248
 70 O    -0.00128   -0.00019    0.00119
 71 O     0.00285    0.00026    0.00032
 72 O     0.00010   -0.00006    0.00048
 73 O    -0.00200   -0.00284   -0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154915    1.469483   14.198779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683345   14.187276    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738447    1.467011   14.199997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023437    3.683609   14.202793    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304065    4.398953   16.339619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017977    2.184058   16.329274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728102    4.416566   16.277863    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449607    2.183155   16.297883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734074    5.919146   14.195291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020354    8.137547   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301297    5.901709   14.205923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144332   14.187828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588382    6.639249   16.281513    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297807    8.853695   16.312179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019507    6.634692   16.313906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459660   14.202815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584393    3.686389   14.188646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162985    4.414031   16.271439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574388    2.198979   16.345633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162764    5.914350   14.188300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446933    8.138498   14.185437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727169    8.862462   16.280455    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442760    6.637319   16.302716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157452    8.862914   16.269695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331156    1.771328   19.528517    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279605    2.618652   17.971796    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559359    2.457917   19.881287    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032047    4.577610   19.658103    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197169    4.449721   18.582817    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760855    4.009819   19.611066    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397052    4.936686   18.517727    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803554    1.490671   20.276437    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723077    3.075113   20.305534    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353652    6.186325   19.668751    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353354    7.079388   18.558633    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096945    6.821604   20.100727    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035785    9.013063   19.667064    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197437    8.952426   18.577855    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794146    8.472186   19.696852    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395777    9.315501   18.519280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665124    5.885537   20.064210    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595739    7.608946   20.071980    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486823    2.610377   19.374407    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044747    4.516154   19.580446    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346002    0.400302   19.533068    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275623    2.301334   20.632349    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483605    7.026282   19.564855    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046735    8.914289   19.578413    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330427    4.849492   19.527058    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099445    6.756391   20.451747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:23  -7.10   +inf  -269.540808    2             
iter:   2  18:48:28  -6.83  -4.44  -269.540753    2             
iter:   3  18:49:32  -7.74  -4.50  -269.540746    2             

Converged after 3 iterations.

Dipole moment: (46.291609, -6.458959, 0.445090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.013702
Potential:     +463.014587
External:        +0.000000
XC:            -125.242035
Entropy (-ST):   -0.523026
Local:          +10.961917
--------------------------
Free energy:   -269.802259
Extrapolated:  -269.540746

Fermi level: -1.95733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24082    0.23613
  0   296     -2.20325    0.23031
  0   297     -2.05145    0.17983
  0   298     -1.68617    0.01557

  1   295     -2.28368    0.24079
  1   296     -2.25644    0.23804
  1   297     -2.15596    0.21984
  1   298     -2.05347    0.18085



Forces in eV/Ang:
  0 Cu    0.00270   -0.00620    0.02942
  1 Cu    0.00353   -0.00070    0.04633
  2 Cu    0.00389    0.00149    0.04585
  3 Cu   -0.00228    0.00108    0.04473
  4 Cu    0.01146   -0.01272   -0.02753
  5 Cu    0.00113    0.00145   -0.00861
  6 Cu   -0.01634   -0.02182   -0.03217
  7 Cu    0.00051   -0.01623   -0.02113
  8 Cu    0.00023    0.00006   -0.00011
  9 Cu    0.00002   -0.00012    0.00064
 10 Cu    0.00027    0.00035    0.00053
 11 Cu    0.00060   -0.00037    0.00069
 12 Cu    0.00147   -0.00155    0.00158
 13 Cu    0.00058    0.00026    0.00150
 14 Cu    0.00063   -0.00123   -0.00013
 15 Cu   -0.00016   -0.00016    0.00106
 16 Cu   -0.00325    0.00119    0.05063
 17 Cu    0.00178   -0.00049    0.03529
 18 Cu    0.00172    0.00893    0.02981
 19 Cu   -0.00953    0.00032    0.04623
 20 Cu   -0.00988   -0.03212   -0.01316
 21 Cu    0.00214   -0.01648   -0.00971
 22 Cu   -0.01238   -0.00011   -0.04981
 23 Cu    0.00030   -0.00075   -0.00001
 24 Cu   -0.00002   -0.00006   -0.00021
 25 Cu    0.00052   -0.00056    0.00030
 26 Cu    0.00009   -0.00007    0.00044
 27 Cu    0.00036   -0.00093    0.00128
 28 Cu    0.00019   -0.00021    0.00021
 29 Cu    0.00078   -0.00021   -0.00117
 30 Cu   -0.00468    0.00153    0.05065
 31 Cu   -0.00010   -0.00120    0.03766
 32 Cu   -0.00261   -0.00444   -0.04758
 33 Cu    0.00165   -0.01655   -0.06715
 34 Cu   -0.00001    0.00002    0.00015
 35 Cu    0.00031   -0.00027   -0.00034
 36 Cu   -0.00024   -0.00067    0.00088
 37 Cu    0.00104    0.00085   -0.00066
 38 Cu    0.00348    0.00294    0.04419
 39 Cu    0.00902   -0.00023    0.04971
 40 Cu   -0.00619   -0.00940   -0.04914
 41 Cu    0.01121   -0.01209   -0.04027
 42 Cu    0.00882   -0.00885   -0.03339
 43 Cu    0.00006   -0.00032    0.00032
 44 Cu    0.00032   -0.00016   -0.00037
 45 Cu   -0.00004   -0.00054    0.00009
 46 Cu    0.00033    0.00012   -0.00094
 47 Cu    0.00075   -0.00014   -0.00013
 48 H     0.00332    0.00298   -0.00330
 49 H     0.00305    0.00371   -0.00768
 50 H     0.00537    0.00518   -0.00323
 51 H     0.00313    0.00422    0.00167
 52 H     0.00236   -0.00338    0.00299
 53 H    -0.00092   -0.00184   -0.00422
 54 H     0.00356   -0.00063    0.00182
 55 H     0.01329    0.01042    0.01088
 56 H     0.00004    0.00359    0.00361
 57 H     0.00321    0.00190    0.00105
 58 H     0.00074   -0.00030    0.00096
 59 H    -0.00017   -0.00374    0.00124
 60 H     0.00247    0.00469    0.00081
 61 H    -0.00112    0.00010   -0.00242
 62 H     0.00006    0.00167    0.00077
 63 H    -0.00082   -0.00171   -0.00195
 64 H     0.00126   -0.00267   -0.00471
 65 H     0.00009    0.00025    0.00128
 66 O     0.00801    0.00359   -0.00134
 67 O    -0.00011   -0.02176    0.00063
 68 O     0.00338   -0.00133   -0.00098
 69 O     0.01767   -0.01485   -0.00283
 70 O    -0.00121    0.00001    0.00089
 71 O     0.00319    0.00080    0.00112
 72 O     0.00049    0.00024   -0.00015
 73 O    -0.00184   -0.00270   -0.00242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154918    1.469483   14.198775    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683345   14.187281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738448    1.467013   14.200001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023440    3.683607   14.202798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304075    4.398942   16.339632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017982    2.184061   16.329291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728107    4.416555   16.277865    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449605    2.183155   16.297895    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734077    5.919140   14.195292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020354    8.137546   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301301    5.901708   14.205924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144331   14.187832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588384    6.639243   16.281524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297808    8.853694   16.312183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019513    6.634693   16.313897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459658   14.202816    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584397    3.686388   14.188642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162983    4.414025   16.271449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574395    2.198986   16.345629    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162765    5.914348   14.188303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446936    8.138496   14.185434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727171    8.862457   16.280458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442763    6.637320   16.302708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157457    8.862914   16.269696    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331186    1.771337   19.528484    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279639    2.618669   17.971778    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559391    2.457948   19.881255    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032073    4.577648   19.658117    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197192    4.449695   18.582823    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760849    4.009806   19.611029    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397082    4.936681   18.517735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803606    1.490659   20.276480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723140    3.075053   20.305597    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353675    6.186348   19.668758    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353359    7.079387   18.558634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096946    6.821576   20.100735    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035813    9.013102   19.667070    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197427    8.952428   18.577842    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794146    8.472203   19.696857    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395771    9.315487   18.519264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665137    5.885524   20.064172    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595737    7.608957   20.071988    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486869    2.610408   19.374381    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044754    4.515961   19.580476    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346029    0.400292   19.533056    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275771    2.301412   20.632326    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483596    7.026277   19.564867    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046754    8.914288   19.578407    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330427    4.849489   19.527067    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099428    6.756357   20.451728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:33  -6.57   +inf  -269.540795    2             
iter:   2  18:55:38  -7.56  -4.79  -269.540761    2             
iter:   3  18:56:43  -8.03  -4.88  -269.540761    2             

Converged after 3 iterations.

Dipole moment: (46.291493, -6.459743, 0.444907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.023680
Potential:     +463.023271
External:        +0.000000
XC:            -125.240888
Entropy (-ST):   -0.523023
Local:          +10.962047
--------------------------
Free energy:   -269.802272
Extrapolated:  -269.540761

Fermi level: -1.95731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24078    0.23613
  0   296     -2.20322    0.23031
  0   297     -2.05142    0.17983
  0   298     -1.68616    0.01557

  1   295     -2.28366    0.24079
  1   296     -2.25640    0.23804
  1   297     -2.15598    0.21985
  1   298     -2.05344    0.18085



Forces in eV/Ang:
  0 Cu    0.00262   -0.00601    0.02959
  1 Cu    0.00278   -0.00062    0.04738
  2 Cu    0.00392    0.00196    0.04634
  3 Cu   -0.00178    0.00074    0.04618
  4 Cu    0.01078   -0.01259   -0.02823
  5 Cu    0.00056    0.00234   -0.00859
  6 Cu   -0.01618   -0.02169   -0.03281
  7 Cu    0.00055   -0.01619   -0.02122
  8 Cu    0.00030   -0.00045   -0.00117
  9 Cu   -0.00006    0.00043    0.00004
 10 Cu   -0.00001   -0.00019    0.00032
 11 Cu   -0.00006    0.00025    0.00053
 12 Cu    0.00064   -0.00133    0.00274
 13 Cu    0.00051   -0.00011    0.00353
 14 Cu    0.00074   -0.00106    0.00103
 15 Cu    0.00077    0.00006    0.00192
 16 Cu   -0.00435    0.00177    0.05160
 17 Cu    0.00077   -0.00005    0.03529
 18 Cu    0.00256    0.00881    0.03051
 19 Cu   -0.00911   -0.00002    0.04589
 20 Cu   -0.00989   -0.03223   -0.01264
 21 Cu    0.00218   -0.01652   -0.01007
 22 Cu   -0.01285   -0.00026   -0.04941
 23 Cu    0.00023   -0.00030    0.00038
 24 Cu    0.00035   -0.00063    0.00040
 25 Cu    0.00035    0.00058    0.00030
 26 Cu   -0.00023   -0.00039    0.00049
 27 Cu   -0.00001   -0.00034    0.00103
 28 Cu   -0.00026   -0.00029    0.00061
 29 Cu    0.00074    0.00021   -0.00118
 30 Cu   -0.00464    0.00107    0.05120
 31 Cu    0.00015   -0.00172    0.03948
 32 Cu   -0.00206   -0.00432   -0.04749
 33 Cu    0.00220   -0.01711   -0.06726
 34 Cu    0.00024   -0.00115    0.00012
 35 Cu    0.00103    0.00018   -0.00113
 36 Cu    0.00050   -0.00039    0.00128
 37 Cu    0.00028    0.00019    0.00071
 38 Cu    0.00375    0.00274    0.04565
 39 Cu    0.00959    0.00000    0.04948
 40 Cu   -0.00678   -0.00883   -0.04812
 41 Cu    0.01182   -0.01223   -0.03954
 42 Cu    0.00924   -0.00977   -0.03274
 43 Cu    0.00028    0.00007    0.00044
 44 Cu    0.00028   -0.00059   -0.00027
 45 Cu    0.00100   -0.00055    0.00032
 46 Cu    0.00070   -0.00021   -0.00135
 47 Cu    0.00020   -0.00050   -0.00022
 48 H     0.00314    0.00346   -0.00339
 49 H     0.00296    0.00374   -0.00723
 50 H     0.00523    0.00523   -0.00319
 51 H     0.00335    0.00375    0.00159
 52 H     0.00216   -0.00373    0.00387
 53 H    -0.00084   -0.00182   -0.00411
 54 H     0.00367   -0.00059    0.00206
 55 H     0.01574    0.01343    0.01240
 56 H    -0.00162    0.00635    0.00239
 57 H     0.00324    0.00170    0.00111
 58 H     0.00069   -0.00028    0.00136
 59 H    -0.00014   -0.00377    0.00115
 60 H     0.00196    0.00472    0.00093
 61 H    -0.00086    0.00018   -0.00276
 62 H    -0.00003    0.00152    0.00084
 63 H    -0.00081   -0.00173   -0.00185
 64 H     0.00108   -0.00321   -0.00480
 65 H     0.00025   -0.00025    0.00129
 66 O     0.00856    0.00294   -0.00294
 67 O     0.00016   -0.02058   -0.00072
 68 O     0.00332   -0.00134   -0.00108
 69 O     0.01816   -0.02619   -0.00289
 70 O    -0.00147    0.00058    0.00033
 71 O     0.00325    0.00107    0.00103
 72 O     0.00064    0.00060   -0.00095
 73 O    -0.00174   -0.00154   -0.00254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154921    1.469481   14.198768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683346   14.187285    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738449    1.467014   14.200005    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023443    3.683606   14.202804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304085    4.398928   16.339650    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017988    2.184064   16.329315    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728113    4.416542   16.277869    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449605    2.183155   16.297911    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734079    5.919134   14.195294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020355    8.137543   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301305    5.901708   14.205927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582998    8.144330   14.187837    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588386    6.639235   16.281537    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297808    8.853694   16.312188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019520    6.634694   16.313884    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304058    1.459653   14.202817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584403    3.686387   14.188635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162982    4.414019   16.271460    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574402    2.198994   16.345626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162766    5.914346   14.188307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446939    8.138493   14.185431    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727174    8.862452   16.280461    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442767    6.637320   16.302697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157462    8.862912   16.269696    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331222    1.771350   19.528444    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279680    2.618691   17.971753    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559431    2.457988   19.881216    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032106    4.577692   19.658133    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197220    4.449663   18.582836    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760843    4.009791   19.610983    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397118    4.936676   18.517746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803690    1.490673   20.276548    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723200    3.075006   20.305664    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353704    6.186373   19.668767    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353366    7.079385   18.558638    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096946    6.821540   20.100746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035845    9.013151   19.667078    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197415    8.952430   18.577823    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794145    8.472222   19.696864    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395764    9.315470   18.519245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665153    5.885505   20.064125    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595736    7.608968   20.071999    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486930    2.610444   19.374346    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044762    4.515728   19.580504    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346062    0.400280   19.533043    ( 0.0000,  0.0000,  0.0000)
  69 O      5.275957    2.301438   20.632297    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483584    7.026272   19.564879    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046779    8.914290   19.578403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330429    4.849488   19.527073    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099408    6.756320   20.451704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:27  -5.58   +inf  -269.541056    2             
iter:   2  19:01:32  -6.41  -4.24  -269.540948    2             
iter:   3  19:02:36  -6.97  -4.33  -269.540824    2             
iter:   4  19:03:41  -6.30  -4.85  -269.540768    2             
iter:   5  19:04:46  -7.83  -5.52  -269.540767    2             

Converged after 5 iterations.

Dipole moment: (46.291979, -6.460449, 0.445098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.017800
Potential:     +463.017644
External:        +0.000000
XC:            -125.241217
Entropy (-ST):   -0.523024
Local:          +10.962117
--------------------------
Free energy:   -269.802280
Extrapolated:  -269.540767

Fermi level: -1.95726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24074    0.23613
  0   296     -2.20317    0.23031
  0   297     -2.05138    0.17984
  0   298     -1.68610    0.01557

  1   295     -2.28361    0.24079
  1   296     -2.25636    0.23804
  1   297     -2.15591    0.21984
  1   298     -2.05339    0.18085



Forces in eV/Ang:
  0 Cu    0.00269   -0.00610    0.02948
  1 Cu    0.00340   -0.00068    0.04649
  2 Cu    0.00388    0.00166    0.04595
  3 Cu   -0.00222    0.00107    0.04496
  4 Cu    0.01131   -0.01269   -0.02756
  5 Cu    0.00101    0.00165   -0.00856
  6 Cu   -0.01631   -0.02180   -0.03221
  7 Cu    0.00052   -0.01621   -0.02111
  8 Cu    0.00026   -0.00002   -0.00013
  9 Cu    0.00002   -0.00005    0.00057
 10 Cu    0.00019    0.00027    0.00065
 11 Cu    0.00050   -0.00028    0.00071
 12 Cu    0.00126   -0.00131    0.00161
 13 Cu    0.00054    0.00004    0.00173
 14 Cu    0.00063   -0.00098    0.00009
 15 Cu    0.00004   -0.00025    0.00108
 16 Cu   -0.00343    0.00121    0.05077
 17 Cu    0.00159   -0.00045    0.03532
 18 Cu    0.00185    0.00884    0.02990
 19 Cu   -0.00945    0.00025    0.04619
 20 Cu   -0.00987   -0.03214   -0.01304
 21 Cu    0.00213   -0.01650   -0.00970
 22 Cu   -0.01244   -0.00014   -0.04970
 23 Cu    0.00031   -0.00071    0.00011
 24 Cu    0.00005   -0.00012   -0.00006
 25 Cu    0.00048   -0.00040    0.00040
 26 Cu    0.00006   -0.00012    0.00048
 27 Cu    0.00031   -0.00079    0.00128
 28 Cu    0.00014   -0.00024    0.00036
 29 Cu    0.00071   -0.00020   -0.00096
 30 Cu   -0.00466    0.00153    0.05077
 31 Cu   -0.00006   -0.00124    0.03796
 32 Cu   -0.00250   -0.00442   -0.04752
 33 Cu    0.00178   -0.01664   -0.06722
 34 Cu    0.00006   -0.00009    0.00025
 35 Cu    0.00040   -0.00017   -0.00032
 36 Cu   -0.00005   -0.00051    0.00088
 37 Cu    0.00094    0.00052   -0.00064
 38 Cu    0.00351    0.00284    0.04451
 39 Cu    0.00911   -0.00023    0.04976
 40 Cu   -0.00631   -0.00935   -0.04898
 41 Cu    0.01132   -0.01215   -0.04019
 42 Cu    0.00889   -0.00905   -0.03325
 43 Cu    0.00006   -0.00028    0.00041
 44 Cu    0.00030   -0.00017   -0.00025
 45 Cu    0.00012   -0.00053    0.00035
 46 Cu    0.00042    0.00005   -0.00080
 47 Cu    0.00067   -0.00020   -0.00004
 48 H     0.00321    0.00361   -0.00338
 49 H     0.00309    0.00382   -0.00723
 50 H     0.00530    0.00513   -0.00318
 51 H     0.00265    0.00323    0.00154
 52 H     0.00202   -0.00402    0.00381
 53 H    -0.00061   -0.00158   -0.00395
 54 H     0.00365   -0.00042    0.00199
 55 H     0.01663    0.01366    0.01278
 56 H    -0.00215    0.00736    0.00189
 57 H     0.00327    0.00142    0.00109
 58 H     0.00068   -0.00029    0.00144
 59 H    -0.00023   -0.00368    0.00108
 60 H     0.00212    0.00452    0.00096
 61 H    -0.00084    0.00010   -0.00217
 62 H     0.00006    0.00144    0.00084
 63 H    -0.00069   -0.00177   -0.00174
 64 H     0.00100   -0.00333   -0.00464
 65 H     0.00023   -0.00046    0.00116
 66 O     0.00862    0.00236   -0.00198
 67 O     0.00037   -0.01921   -0.00142
 68 O     0.00311   -0.00092   -0.00117
 69 O     0.01756   -0.03271   -0.00278
 70 O    -0.00151    0.00072   -0.00002
 71 O     0.00363    0.00107    0.00134
 72 O     0.00066    0.00066   -0.00093
 73 O    -0.00165   -0.00118   -0.00235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154925    1.469479   14.198761    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683348   14.187291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738450    1.467016   14.200011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023447    3.683604   14.202812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304098    4.398913   16.339671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017995    2.184067   16.329342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728121    4.416527   16.277873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449605    2.183155   16.297929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734082    5.919126   14.195297    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020357    8.137541   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301311    5.901707   14.205930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582997    8.144327   14.187843    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588389    6.639227   16.281554    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297808    8.853693   16.312195    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019529    6.634695   16.313870    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304059    1.459649   14.202819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584410    3.686386   14.188628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162981    4.414012   16.271474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574411    2.199003   16.345621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162768    5.914344   14.188311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446942    8.138490   14.185428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727178    8.862446   16.280466    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442773    6.637321   16.302685    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157469    8.862911   16.269697    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331264    1.771371   19.528393    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279730    2.618718   17.971723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559478    2.458039   19.881169    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032145    4.577744   19.658153    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197253    4.449620   18.582858    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760835    4.009773   19.610928    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397164    4.936670   18.517762    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803814    1.490719   20.276644    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723256    3.074977   20.305735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353740    6.186402   19.668779    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353374    7.079383   18.558645    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096946    6.821496   20.100758    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035883    9.013210   19.667088    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197401    8.952434   18.577800    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794143    8.472245   19.696872    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395756    9.315448   18.519221    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665171    5.885478   20.064068    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595735    7.608977   20.072013    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487009    2.610482   19.374303    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044771    4.515452   19.580529    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346101    0.400266   19.533027    ( 0.0000,  0.0000,  0.0000)
  69 O      5.276185    2.301387   20.632260    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483568    7.026270   19.564891    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046813    8.914295   19.578403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330432    4.849488   19.527078    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099384    6.756280   20.451674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:38  -7.11   +inf  -269.540801    2             
iter:   2  19:07:42  -6.91  -4.46  -269.540831    2             
iter:   3  19:08:47  -7.81  -4.54  -269.540787    2             

Converged after 3 iterations.

Dipole moment: (46.292224, -6.461690, 0.445330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.017017
Potential:     +463.016501
External:        +0.000000
XC:            -125.241280
Entropy (-ST):   -0.523022
Local:          +10.962519
--------------------------
Free energy:   -269.802298
Extrapolated:  -269.540787

Fermi level: -1.95713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24059    0.23613
  0   296     -2.20305    0.23031
  0   297     -2.05125    0.17984
  0   298     -1.68597    0.01557

  1   295     -2.28347    0.24079
  1   296     -2.25623    0.23804
  1   297     -2.15576    0.21984
  1   298     -2.05327    0.18085



Forces in eV/Ang:
  0 Cu    0.00265   -0.00637    0.02932
  1 Cu    0.00337   -0.00078    0.04657
  2 Cu    0.00394    0.00135    0.04577
  3 Cu   -0.00214    0.00088    0.04498
  4 Cu    0.01139   -0.01272   -0.02778
  5 Cu    0.00108    0.00149   -0.00877
  6 Cu   -0.01631   -0.02181   -0.03239
  7 Cu    0.00050   -0.01631   -0.02124
  8 Cu    0.00020   -0.00008   -0.00049
  9 Cu   -0.00002   -0.00000    0.00025
 10 Cu    0.00025    0.00016    0.00016
 11 Cu    0.00050   -0.00028    0.00028
 12 Cu    0.00115   -0.00148    0.00144
 13 Cu    0.00052    0.00004    0.00161
 14 Cu    0.00052   -0.00119    0.00002
 15 Cu    0.00006   -0.00002    0.00090
 16 Cu   -0.00348    0.00152    0.05082
 17 Cu    0.00162   -0.00031    0.03506
 18 Cu    0.00191    0.00913    0.02986
 19 Cu   -0.00948    0.00033    0.04597
 20 Cu   -0.00990   -0.03214   -0.01329
 21 Cu    0.00218   -0.01642   -0.00996
 22 Cu   -0.01247   -0.00008   -0.04991
 23 Cu    0.00020   -0.00050   -0.00043
 24 Cu    0.00001   -0.00013   -0.00059
 25 Cu    0.00046   -0.00031   -0.00014
 26 Cu    0.00005   -0.00011    0.00005
 27 Cu    0.00031   -0.00061    0.00077
 28 Cu    0.00024   -0.00005   -0.00000
 29 Cu    0.00077   -0.00026   -0.00147
 30 Cu   -0.00468    0.00125    0.05063
 31 Cu   -0.00009   -0.00142    0.03808
 32 Cu   -0.00253   -0.00448   -0.04770
 33 Cu    0.00171   -0.01665   -0.06731
 34 Cu    0.00005   -0.00020   -0.00011
 35 Cu    0.00040   -0.00018   -0.00073
 36 Cu    0.00010   -0.00068    0.00061
 37 Cu    0.00086    0.00038   -0.00066
 38 Cu    0.00353    0.00314    0.04443
 39 Cu    0.00912   -0.00006    0.04940
 40 Cu   -0.00627   -0.00931   -0.04919
 41 Cu    0.01131   -0.01212   -0.04035
 42 Cu    0.00887   -0.00891   -0.03340
 43 Cu    0.00016   -0.00019   -0.00010
 44 Cu    0.00032   -0.00026   -0.00085
 45 Cu    0.00028   -0.00023   -0.00044
 46 Cu    0.00031   -0.00021   -0.00142
 47 Cu    0.00035   -0.00006   -0.00056
 48 H     0.00345    0.00371   -0.00352
 49 H     0.00320    0.00391   -0.00722
 50 H     0.00528    0.00490   -0.00316
 51 H     0.00264    0.00252    0.00145
 52 H     0.00198   -0.00479    0.00382
 53 H    -0.00047   -0.00156   -0.00401
 54 H     0.00382   -0.00036    0.00165
 55 H     0.01668    0.01139    0.01227
 56 H    -0.00050    0.00563    0.00249
 57 H     0.00317    0.00152    0.00108
 58 H     0.00065   -0.00026    0.00154
 59 H    -0.00016   -0.00369    0.00096
 60 H     0.00181    0.00462    0.00109
 61 H    -0.00067    0.00017   -0.00218
 62 H     0.00003    0.00135    0.00089
 63 H    -0.00066   -0.00183   -0.00178
 64 H     0.00118   -0.00333   -0.00450
 65 H     0.00026   -0.00072    0.00106
 66 O     0.00944    0.00302   -0.00229
 67 O     0.00072   -0.01991   -0.00109
 68 O     0.00303   -0.00132   -0.00058
 69 O     0.01920   -0.03654   -0.00278
 70 O    -0.00133    0.00113    0.00029
 71 O     0.00273    0.00141    0.00160
 72 O     0.00127    0.00110   -0.00166
 73 O    -0.00144   -0.00103   -0.00251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154930    1.469477   14.198752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683349   14.187298    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738452    1.467019   14.200017    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023452    3.683602   14.202820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304114    4.398893   16.339695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018003    2.184070   16.329374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728131    4.416509   16.277878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449605    2.183154   16.297951    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734086    5.919117   14.195298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020358    8.137538   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301318    5.901706   14.205932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582997    8.144325   14.187849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588392    6.639216   16.281573    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297809    8.853692   16.312202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019541    6.634695   16.313852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304059    1.459644   14.202820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584418    3.686385   14.188619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162980    4.414003   16.271491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574423    2.199013   16.345613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162770    5.914342   14.188316    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446947    8.138485   14.185423    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727182    8.862439   16.280470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442779    6.637321   16.302669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157477    8.862909   16.269697    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331317    1.771401   19.528331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279792    2.618753   17.971685    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559537    2.458102   19.881113    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032192    4.577802   19.658177    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197291    4.449564   18.582891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760827    4.009751   19.610861    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397220    4.936663   18.517782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803986    1.490797   20.276775    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723312    3.074965   20.305812    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353785    6.186436   19.668793    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353384    7.079380   18.558656    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096946    6.821442   20.100773    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035925    9.013283   19.667101    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197386    8.952438   18.577770    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794142    8.472272   19.696883    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395746    9.315421   18.519192    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665193    5.885442   20.063997    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595735    7.608984   20.072029    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487113    2.610527   19.374250    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044782    4.515119   19.580550    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346149    0.400250   19.533010    ( 0.0000,  0.0000,  0.0000)
  69 O      5.276468    2.301233   20.632214    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483548    7.026271   19.564903    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046855    8.914305   19.578408    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330439    4.849492   19.527077    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099357    6.756237   20.451638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:33  -7.04   +inf  -269.540812    2             
iter:   2  19:13:38  -7.63  -4.73  -269.540801    2             
iter:   3  19:14:42  -8.20  -4.95  -269.540809    2             

Converged after 3 iterations.

Dipole moment: (46.292622, -6.463366, 0.445066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.020712
Potential:     +463.019450
External:        +0.000000
XC:            -125.240842
Entropy (-ST):   -0.523027
Local:          +10.962808
--------------------------
Free energy:   -269.802323
Extrapolated:  -269.540809

Fermi level: -1.95712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24063    0.23614
  0   296     -2.20304    0.23031
  0   297     -2.05125    0.17984
  0   298     -1.68595    0.01557

  1   295     -2.28348    0.24079
  1   296     -2.25624    0.23804
  1   297     -2.15583    0.21986
  1   298     -2.05326    0.18085



Forces in eV/Ang:
  0 Cu    0.00270   -0.00559    0.02975
  1 Cu    0.00319   -0.00036    0.04667
  2 Cu    0.00383    0.00229    0.04640
  3 Cu   -0.00216    0.00130    0.04530
  4 Cu    0.01105   -0.01260   -0.02762
  5 Cu    0.00086    0.00219   -0.00848
  6 Cu   -0.01635   -0.02172   -0.03229
  7 Cu    0.00049   -0.01596   -0.02098
  8 Cu    0.00037   -0.00013   -0.00003
  9 Cu    0.00020   -0.00004    0.00062
 10 Cu    0.00012    0.00026    0.00101
 11 Cu    0.00031   -0.00008    0.00091
 12 Cu    0.00082   -0.00055    0.00174
 13 Cu    0.00024   -0.00033    0.00208
 14 Cu    0.00071   -0.00033    0.00050
 15 Cu    0.00048   -0.00050    0.00137
 16 Cu   -0.00372    0.00092    0.05100
 17 Cu    0.00120   -0.00055    0.03572
 18 Cu    0.00207    0.00832    0.03022
 19 Cu   -0.00926   -0.00008    0.04648
 20 Cu   -0.00981   -0.03223   -0.01269
 21 Cu    0.00213   -0.01675   -0.00953
 22 Cu   -0.01260   -0.00032   -0.04943
 23 Cu    0.00044   -0.00071    0.00064
 24 Cu    0.00018   -0.00032    0.00067
 25 Cu    0.00039   -0.00025    0.00089
 26 Cu   -0.00004   -0.00034    0.00091
 27 Cu    0.00011   -0.00053    0.00169
 28 Cu   -0.00011   -0.00063    0.00104
 29 Cu    0.00054   -0.00011   -0.00007
 30 Cu   -0.00462    0.00179    0.05109
 31 Cu    0.00011   -0.00112    0.03830
 32 Cu   -0.00230   -0.00424   -0.04740
 33 Cu    0.00211   -0.01681   -0.06727
 34 Cu    0.00000   -0.00026    0.00056
 35 Cu    0.00037    0.00003   -0.00019
 36 Cu    0.00022    0.00007    0.00118
 37 Cu    0.00073   -0.00002   -0.00057
 38 Cu    0.00361    0.00222    0.04490
 39 Cu    0.00931   -0.00043    0.05021
 40 Cu   -0.00657   -0.00916   -0.04844
 41 Cu    0.01153   -0.01226   -0.03980
 42 Cu    0.00906   -0.00961   -0.03297
 43 Cu   -0.00003   -0.00018    0.00081
 44 Cu    0.00025   -0.00018    0.00035
 45 Cu    0.00036   -0.00078    0.00142
 46 Cu    0.00068    0.00012    0.00007
 47 Cu    0.00068   -0.00067    0.00055
 48 H     0.00396    0.00333   -0.00341
 49 H     0.00327    0.00400   -0.00678
 50 H     0.00576    0.00430   -0.00333
 51 H     0.00146    0.00186    0.00137
 52 H     0.00202   -0.00543    0.00238
 53 H     0.00007   -0.00099   -0.00390
 54 H     0.00396   -0.00006    0.00138
 55 H     0.01408    0.00436    0.00972
 56 H     0.00310    0.00075    0.00432
 57 H     0.00314    0.00148    0.00102
 58 H     0.00053   -0.00020    0.00134
 59 H    -0.00027   -0.00349    0.00078
 60 H     0.00282    0.00435    0.00110
 61 H    -0.00072    0.00002   -0.00053
 62 H     0.00021    0.00138    0.00091
 63 H    -0.00047   -0.00199   -0.00131
 64 H     0.00139   -0.00278   -0.00416
 65 H    -0.00008   -0.00035    0.00060
 66 O     0.00883    0.00305   -0.00268
 67 O     0.00099   -0.01880   -0.00128
 68 O     0.00245   -0.00107   -0.00127
 69 O     0.01851   -0.03217   -0.00231
 70 O    -0.00108    0.00108   -0.00069
 71 O     0.00296    0.00105    0.00077
 72 O     0.00185    0.00151   -0.00175
 73 O    -0.00143   -0.00211   -0.00267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154936    1.469474   14.198744    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445626    3.683350   14.187307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738454    1.467022   14.200028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023458    3.683599   14.202831    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304133    4.398873   16.339725    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018012    2.184072   16.329414    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728143    4.416490   16.277885    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449606    2.183152   16.297977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734091    5.919105   14.195301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020360    8.137534   14.197226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301326    5.901704   14.205938    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582997    8.144321   14.187859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588396    6.639204   16.281598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297809    8.853690   16.312213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019553    6.634696   16.313834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.459637   14.202824    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584427    3.686384   14.188610    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162979    4.413994   16.271511    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574436    2.199024   16.345603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162773    5.914338   14.188323    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446952    8.138480   14.185419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727188    8.862430   16.280480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442787    6.637322   16.302653    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157486    8.862905   16.269699    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331383    1.771441   19.528255    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279868    2.618800   17.971634    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559612    2.458179   19.881043    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032245    4.577866   19.658206    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197337    4.449488   18.582932    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760820    4.009726   19.610780    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397290    4.936656   18.517807    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804210    1.490890   20.276940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723380    3.074956   20.305904    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353840    6.186475   19.668812    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353396    7.079376   18.558671    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096945    6.821375   20.100790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035978    9.013371   19.667119    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197368    8.952442   18.577739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794141    8.472304   19.696897    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395735    9.315387   18.519157    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665219    5.885396   20.063912    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595735    7.608990   20.072048    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487246    2.610581   19.374182    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044797    4.514719   19.580568    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346204    0.400230   19.532988    ( 0.0000,  0.0000,  0.0000)
  69 O      5.276820    2.300963   20.632158    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483525    7.026276   19.564913    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046907    8.914319   19.578415    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330453    4.849501   19.527070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099324    6.756187   20.451591    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:43  -6.04   +inf  -269.541176    2             
iter:   2  19:19:48  -5.88  -3.94  -269.541171    2             
iter:   3  19:20:52  -6.69  -4.05  -269.540848    2             
iter:   4  19:21:57  -7.31  -4.83  -269.540831    2             
iter:   5  19:23:02  -7.69  -5.06  -269.540837    2             

Converged after 5 iterations.

Dipole moment: (46.292933, -6.465765, 0.445241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.015022
Potential:     +463.014492
External:        +0.000000
XC:            -125.241506
Entropy (-ST):   -0.523017
Local:          +10.962708
--------------------------
Free energy:   -269.802345
Extrapolated:  -269.540837

Fermi level: -1.95692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24038    0.23613
  0   296     -2.20283    0.23031
  0   297     -2.05104    0.17984
  0   298     -1.68577    0.01557

  1   295     -2.28326    0.24079
  1   296     -2.25603    0.23804
  1   297     -2.15566    0.21987
  1   298     -2.05306    0.18085



Forces in eV/Ang:
  0 Cu    0.00268   -0.00583    0.03021
  1 Cu    0.00310   -0.00046    0.04731
  2 Cu    0.00390    0.00202    0.04683
  3 Cu   -0.00204    0.00109    0.04586
  4 Cu    0.01115   -0.01263   -0.02743
  5 Cu    0.00096    0.00203   -0.00839
  6 Cu   -0.01648   -0.02173   -0.03208
  7 Cu    0.00044   -0.01607   -0.02077
  8 Cu    0.00033   -0.00024   -0.00026
  9 Cu    0.00038   -0.00003    0.00043
 10 Cu    0.00027    0.00023    0.00070
 11 Cu    0.00022   -0.00016    0.00067
 12 Cu    0.00053   -0.00067    0.00191
 13 Cu    0.00032   -0.00026    0.00201
 14 Cu    0.00072   -0.00048    0.00072
 15 Cu    0.00059   -0.00025    0.00117
 16 Cu   -0.00387    0.00124    0.05157
 17 Cu    0.00112   -0.00039    0.03615
 18 Cu    0.00217    0.00859    0.03072
 19 Cu   -0.00929    0.00000    0.04685
 20 Cu   -0.00987   -0.03222   -0.01264
 21 Cu    0.00213   -0.01666   -0.00949
 22 Cu   -0.01267   -0.00016   -0.04934
 23 Cu    0.00044   -0.00067    0.00024
 24 Cu    0.00025   -0.00024    0.00029
 25 Cu    0.00030   -0.00012    0.00056
 26 Cu   -0.00012   -0.00029    0.00067
 27 Cu    0.00003   -0.00031    0.00142
 28 Cu    0.00010   -0.00042    0.00073
 29 Cu    0.00066   -0.00029   -0.00027
 30 Cu   -0.00467    0.00151    0.05156
 31 Cu    0.00008   -0.00129    0.03893
 32 Cu   -0.00233   -0.00440   -0.04724
 33 Cu    0.00215   -0.01684   -0.06707
 34 Cu   -0.00008   -0.00039    0.00040
 35 Cu    0.00029   -0.00002   -0.00045
 36 Cu    0.00048   -0.00007    0.00100
 37 Cu    0.00055   -0.00026   -0.00046
 38 Cu    0.00364    0.00250    0.04546
 39 Cu    0.00937   -0.00025    0.05061
 40 Cu   -0.00655   -0.00912   -0.04837
 41 Cu    0.01155   -0.01225   -0.03973
 42 Cu    0.00915   -0.00947   -0.03280
 43 Cu    0.00005   -0.00007    0.00046
 44 Cu    0.00027   -0.00020   -0.00015
 45 Cu    0.00062   -0.00051    0.00069
 46 Cu    0.00066   -0.00023   -0.00030
 47 Cu    0.00022   -0.00052    0.00017
 48 H     0.00435    0.00284   -0.00319
 49 H     0.00328    0.00409   -0.00655
 50 H     0.00624    0.00365   -0.00351
 51 H     0.00146    0.00070    0.00116
 52 H     0.00199   -0.00613    0.00133
 53 H     0.00049   -0.00055   -0.00363
 54 H     0.00400    0.00027    0.00024
 55 H     0.00948   -0.00526    0.00547
 56 H     0.00978   -0.00766    0.00786
 57 H     0.00255    0.00182    0.00090
 58 H     0.00038   -0.00017    0.00113
 59 H    -0.00004   -0.00329    0.00048
 60 H     0.00246    0.00398    0.00118
 61 H    -0.00050   -0.00004   -0.00006
 62 H     0.00015    0.00108    0.00095
 63 H    -0.00038   -0.00199   -0.00111
 64 H     0.00150   -0.00278   -0.00367
 65 H    -0.00034   -0.00039    0.00007
 66 O     0.00732    0.00390   -0.00282
 67 O     0.00250   -0.01597    0.00110
 68 O     0.00259   -0.00074   -0.00180
 69 O     0.01739   -0.00981   -0.00090
 70 O    -0.00083    0.00057   -0.00004
 71 O     0.00160    0.00038   -0.00151
 72 O     0.00084    0.00082   -0.00069
 73 O    -0.00166   -0.00231   -0.00246

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154944    1.469470   14.198733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445629    3.683352   14.187318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738457    1.467027   14.200041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023465    3.683596   14.202845    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304153    4.398850   16.339763    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018022    2.184074   16.329462    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728158    4.416468   16.277896    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449609    2.183149   16.298010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734099    5.919090   14.195306    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020363    8.137528   14.197229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301336    5.901702   14.205945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582996    8.144316   14.187872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588400    6.639190   16.281630    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297810    8.853685   16.312228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019569    6.634695   16.313816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.459630   14.202829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584438    3.686382   14.188598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162981    4.413985   16.271537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574453    2.199033   16.345590    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162775    5.914335   14.188333    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446959    8.138475   14.185414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727196    8.862419   16.280493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442799    6.637321   16.302637    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157497    8.862899   16.269702    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331469    1.771492   19.528161    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279961    2.618861   17.971567    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559711    2.458271   19.880956    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032304    4.577933   19.658240    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197392    4.449383   18.582979    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760816    4.009699   19.610682    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397379    4.936651   18.517832    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804478    1.490959   20.277129    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723494    3.074912   20.306031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353907    6.186523   19.668834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353409    7.079372   18.558692    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.821294   20.100809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036043    9.013478   19.667142    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197348    8.952446   18.577707    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794140    8.472341   19.696915    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395723    9.315344   18.519118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665252    5.885338   20.063810    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595734    7.608994   20.072066    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487410    2.610650   19.374097    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044824    4.514246   19.580590    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346270    0.400207   19.532957    ( 0.0000,  0.0000,  0.0000)
  69 O      5.277254    2.300649   20.632097    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483497    7.026284   19.564923    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046967    8.914336   19.578416    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330472    4.849514   19.527060    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099284    6.756127   20.451534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:54  -6.01   +inf  -269.541269    2             
iter:   2  19:25:58  -5.72  -3.88  -269.541298    2             
iter:   3  19:27:03  -6.61  -3.95  -269.540856    2             
iter:   4  19:28:08  -7.27  -5.04  -269.540853    2             
iter:   5  19:29:12  -7.99  -5.30  -269.540856    2             

Converged after 5 iterations.

Dipole moment: (46.293680, -6.468327, 0.445450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.022886
Potential:     +463.021315
External:        +0.000000
XC:            -125.240672
Entropy (-ST):   -0.523017
Local:          +10.962895
--------------------------
Free energy:   -269.802365
Extrapolated:  -269.540856

Fermi level: -1.95678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24025    0.23613
  0   296     -2.20270    0.23031
  0   297     -2.05091    0.17984
  0   298     -1.68563    0.01557

  1   295     -2.28313    0.24079
  1   296     -2.25589    0.23804
  1   297     -2.15552    0.21987
  1   298     -2.05292    0.18085



Forces in eV/Ang:
  0 Cu    0.00270   -0.00573    0.03002
  1 Cu    0.00312   -0.00043    0.04709
  2 Cu    0.00386    0.00215    0.04665
  3 Cu   -0.00209    0.00118    0.04567
  4 Cu    0.01111   -0.01262   -0.02743
  5 Cu    0.00096    0.00209   -0.00839
  6 Cu   -0.01646   -0.02176   -0.03207
  7 Cu    0.00045   -0.01604   -0.02077
  8 Cu    0.00036   -0.00025   -0.00009
  9 Cu    0.00035   -0.00007    0.00048
 10 Cu    0.00022    0.00019    0.00085
 11 Cu    0.00026   -0.00012    0.00075
 12 Cu    0.00050   -0.00041    0.00174
 13 Cu    0.00023   -0.00035    0.00181
 14 Cu    0.00072   -0.00018    0.00067
 15 Cu    0.00061   -0.00040    0.00110
 16 Cu   -0.00382    0.00111    0.05137
 17 Cu    0.00116   -0.00043    0.03598
 18 Cu    0.00212    0.00847    0.03057
 19 Cu   -0.00928   -0.00002    0.04674
 20 Cu   -0.00984   -0.03221   -0.01256
 21 Cu    0.00214   -0.01670   -0.00942
 22 Cu   -0.01264   -0.00018   -0.04930
 23 Cu    0.00045   -0.00061    0.00039
 24 Cu    0.00021   -0.00027    0.00046
 25 Cu    0.00031   -0.00018    0.00072
 26 Cu   -0.00006   -0.00033    0.00075
 27 Cu    0.00008   -0.00035    0.00137
 28 Cu    0.00008   -0.00054    0.00073
 29 Cu    0.00053   -0.00038   -0.00004
 30 Cu   -0.00465    0.00163    0.05138
 31 Cu    0.00009   -0.00125    0.03868
 32 Cu   -0.00233   -0.00438   -0.04722
 33 Cu    0.00219   -0.01685   -0.06715
 34 Cu   -0.00007   -0.00033    0.00049
 35 Cu    0.00024    0.00002   -0.00024
 36 Cu    0.00045    0.00010    0.00095
 37 Cu    0.00059   -0.00040   -0.00073
 38 Cu    0.00364    0.00239    0.04523
 39 Cu    0.00935   -0.00032    0.05043
 40 Cu   -0.00658   -0.00912   -0.04828
 41 Cu    0.01156   -0.01227   -0.03969
 42 Cu    0.00913   -0.00953   -0.03276
 43 Cu    0.00000   -0.00006    0.00058
 44 Cu    0.00026   -0.00015    0.00011
 45 Cu    0.00048   -0.00058    0.00087
 46 Cu    0.00070   -0.00018   -0.00004
 47 Cu    0.00036   -0.00064    0.00024
 48 H     0.00506    0.00223   -0.00307
 49 H     0.00341    0.00424   -0.00640
 50 H     0.00689    0.00278   -0.00374
 51 H     0.00097   -0.00050    0.00097
 52 H     0.00207   -0.00722   -0.00057
 53 H     0.00111    0.00003   -0.00352
 54 H     0.00418    0.00060   -0.00076
 55 H     0.00489   -0.01607    0.00101
 56 H     0.01650   -0.01617    0.01143
 57 H     0.00218    0.00215    0.00076
 58 H     0.00020   -0.00009    0.00053
 59 H    -0.00004   -0.00302    0.00023
 60 H     0.00304    0.00369    0.00121
 61 H    -0.00039   -0.00012    0.00101
 62 H     0.00031    0.00110    0.00096
 63 H    -0.00020   -0.00209   -0.00092
 64 H     0.00189   -0.00211   -0.00307
 65 H    -0.00075   -0.00000   -0.00057
 66 O     0.00618    0.00520   -0.00271
 67 O     0.00255   -0.01506    0.00299
 68 O     0.00201   -0.00058   -0.00170
 69 O     0.01717    0.01041    0.00020
 70 O    -0.00013    0.00011    0.00055
 71 O     0.00110    0.00034   -0.00192
 72 O     0.00127    0.00069    0.00010
 73 O    -0.00146   -0.00393   -0.00243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154954    1.469465   14.198723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445633    3.683352   14.187332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738461    1.467032   14.200059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023473    3.683592   14.202864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304176    4.398825   16.339809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018034    2.184073   16.329520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728177    4.416446   16.277911    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449615    2.183144   16.298048    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734108    5.919072   14.195313    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020367    8.137522   14.197234    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301347    5.901699   14.205957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582995    8.144310   14.187889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588405    6.639175   16.281670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297812    8.853679   16.312247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019588    6.634692   16.313797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304059    1.459620   14.202837    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584450    3.686381   14.188586    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162984    4.413977   16.271568    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574472    2.199040   16.345573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162777    5.914331   14.188345    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446966    8.138468   14.185410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727207    8.862405   16.280511    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442814    6.637320   16.302621    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157510    8.862890   16.269707    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331581    1.771554   19.528049    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280076    2.618941   17.971479    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559842    2.458376   19.880848    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032369    4.577996   19.658280    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197458    4.449239   18.583022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760818    4.009673   19.610564    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397491    4.936649   18.517853    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804773    1.490940   20.277322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.723699    3.074781   20.306219    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353986    6.186582   19.668860    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353423    7.079368   18.558715    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.821197   20.100829    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036124    9.013605   19.667171    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197326    8.952451   18.577681    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794140    8.472384   19.696938    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395710    9.315290   18.519073    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665296    5.885269   20.063691    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595728    7.608997   20.072081    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487604    2.610745   19.373992    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044865    4.513692   19.580629    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346346    0.400182   19.532918    ( 0.0000,  0.0000,  0.0000)
  69 O      5.277783    2.300393   20.632035    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483468    7.026293   19.564936    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047033    8.914355   19.578407    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330497    4.849531   19.527051    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099237    6.756046   20.451463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:04  -5.92   +inf  -269.541408    2             
iter:   2  19:32:09  -5.62  -3.84  -269.541418    2             
iter:   3  19:33:13  -6.51  -3.91  -269.540880    1             
iter:   4  19:34:18  -7.25  -5.02  -269.540874    2             
iter:   5  19:35:23  -8.11  -5.24  -269.540878    2             

Converged after 5 iterations.

Dipole moment: (46.294623, -6.471298, 0.445813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.026591
Potential:     +463.024181
External:        +0.000000
XC:            -125.240009
Entropy (-ST):   -0.523017
Local:          +10.963049
--------------------------
Free energy:   -269.802386
Extrapolated:  -269.540878

Fermi level: -1.95656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.24002    0.23613
  0   296     -2.20248    0.23031
  0   297     -2.05070    0.17984
  0   298     -1.68540    0.01557

  1   295     -2.28291    0.24079
  1   296     -2.25567    0.23804
  1   297     -2.15529    0.21986
  1   298     -2.05271    0.18085



Forces in eV/Ang:
  0 Cu    0.00268   -0.00589    0.02990
  1 Cu    0.00323   -0.00053    0.04698
  2 Cu    0.00389    0.00193    0.04648
  3 Cu   -0.00210    0.00110    0.04550
  4 Cu    0.01122   -0.01264   -0.02739
  5 Cu    0.00107    0.00190   -0.00845
  6 Cu   -0.01645   -0.02179   -0.03210
  7 Cu    0.00044   -0.01610   -0.02082
  8 Cu    0.00031   -0.00022    0.00003
  9 Cu    0.00026   -0.00008    0.00046
 10 Cu    0.00025    0.00012    0.00072
 11 Cu    0.00036   -0.00020    0.00059
 12 Cu    0.00056   -0.00052    0.00156
 13 Cu    0.00025   -0.00039    0.00153
 14 Cu    0.00057   -0.00022    0.00064
 15 Cu    0.00049   -0.00036    0.00091
 16 Cu   -0.00371    0.00120    0.05127
 17 Cu    0.00133   -0.00041    0.03577
 18 Cu    0.00205    0.00866    0.03042
 19 Cu   -0.00935    0.00008    0.04659
 20 Cu   -0.00985   -0.03219   -0.01269
 21 Cu    0.00217   -0.01665   -0.00947
 22 Cu   -0.01258   -0.00014   -0.04946
 23 Cu    0.00035   -0.00048    0.00014
 24 Cu    0.00010   -0.00019    0.00020
 25 Cu    0.00031   -0.00027    0.00050
 26 Cu    0.00002   -0.00025    0.00059
 27 Cu    0.00019   -0.00028    0.00111
 28 Cu    0.00023   -0.00036    0.00052
 29 Cu    0.00049   -0.00050   -0.00010
 30 Cu   -0.00467    0.00155    0.05124
 31 Cu    0.00002   -0.00128    0.03856
 32 Cu   -0.00243   -0.00442   -0.04729
 33 Cu    0.00208   -0.01676   -0.06718
 34 Cu   -0.00004   -0.00022    0.00041
 35 Cu    0.00019   -0.00003   -0.00016
 36 Cu    0.00045   -0.00005    0.00075
 37 Cu    0.00064   -0.00050   -0.00098
 38 Cu    0.00360    0.00261    0.04505
 39 Cu    0.00927   -0.00026    0.05022
 40 Cu   -0.00648   -0.00920   -0.04850
 41 Cu    0.01149   -0.01225   -0.03985
 42 Cu    0.00905   -0.00934   -0.03288
 43 Cu    0.00006   -0.00007    0.00043
 44 Cu    0.00029   -0.00014   -0.00003
 45 Cu    0.00040   -0.00035    0.00049
 46 Cu    0.00057   -0.00030   -0.00015
 47 Cu    0.00026   -0.00045    0.00005
 48 H     0.00570    0.00202   -0.00311
 49 H     0.00357    0.00444   -0.00638
 50 H     0.00737    0.00228   -0.00387
 51 H     0.00135   -0.00196    0.00081
 52 H     0.00210   -0.00854   -0.00155
 53 H     0.00166    0.00049   -0.00340
 54 H     0.00441    0.00092   -0.00170
 55 H     0.00289   -0.02232   -0.00171
 56 H     0.02138   -0.02114    0.01391
 57 H     0.00176    0.00252    0.00064
 58 H     0.00004   -0.00004   -0.00003
 59 H     0.00002   -0.00289   -0.00008
 60 H     0.00290    0.00350    0.00122
 61 H    -0.00013   -0.00013    0.00096
 62 H     0.00043    0.00104    0.00095
 63 H    -0.00002   -0.00221   -0.00105
 64 H     0.00216   -0.00195   -0.00258
 65 H    -0.00099   -0.00018   -0.00116
 66 O     0.00537    0.00657   -0.00249
 67 O     0.00222   -0.01361    0.00500
 68 O     0.00158   -0.00059   -0.00136
 69 O     0.01737    0.03043    0.00135
 70 O     0.00068   -0.00039    0.00164
 71 O     0.00038    0.00090   -0.00200
 72 O     0.00162    0.00045    0.00082
 73 O    -0.00137   -0.00517   -0.00248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154965    1.469459   14.198712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445639    3.683353   14.187348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738467    1.467038   14.200081    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023483    3.683587   14.202885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304201    4.398798   16.339864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018047    2.184071   16.329587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728199    4.416422   16.277930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449624    2.183137   16.298093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734120    5.919052   14.195321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020371    8.137514   14.197241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301360    5.901694   14.205971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582994    8.144301   14.187909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588410    6.639158   16.281717    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297814    8.853670   16.312270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019609    6.634687   16.313778    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304059    1.459609   14.202848    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584463    3.686380   14.188573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162990    4.413968   16.271604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574495    2.199044   16.345549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162780    5.914327   14.188360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446976    8.138461   14.185407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727220    8.862388   16.280533    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442832    6.637317   16.302604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157524    8.862879   16.269713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331728    1.771626   19.527916    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280215    2.619044   17.971366    ( 0.0000,  0.0000,  0.0000)
  50 H      6.560012    2.458493   19.880716    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032443    4.578046   19.658324    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197537    4.449044   18.583057    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760831    4.009651   19.610426    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397629    4.936653   18.517863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.805087    1.490788   20.277505    ( 0.0000,  0.0000,  0.0000)
  56 H      4.724034    3.074524   20.306490    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354075    6.186657   19.668890    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353438    7.079363   18.558737    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096943    6.821082   20.100847    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036223    9.013754   19.667208    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197304    8.952454   18.577660    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794143    8.472434   19.696966    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395697    9.315222   18.519022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665353    5.885188   20.063557    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595717    7.609000   20.072090    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487829    2.610877   19.373868    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044920    4.513055   19.580698    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346430    0.400155   19.532870    ( 0.0000,  0.0000,  0.0000)
  69 O      5.278418    2.300320   20.631980    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483444    7.026299   19.564958    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047102    8.914381   19.578386    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330532    4.849550   19.527046    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099181    6.755933   20.451378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:20  -6.14   +inf  -269.541193    2             
iter:   2  19:39:25  -5.87  -3.95  -269.541237    2             
iter:   3  19:40:29  -6.76  -4.02  -269.540914    2             
iter:   4  19:41:34  -7.50  -5.08  -269.540913    2             

Converged after 4 iterations.

Dipole moment: (46.295855, -6.475142, 0.446509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.033410
Potential:     +463.029359
External:        +0.000000
XC:            -125.238468
Entropy (-ST):   -0.523023
Local:          +10.963117
--------------------------
Free energy:   -269.802424
Extrapolated:  -269.540913

Fermi level: -1.95630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23975    0.23613
  0   296     -2.20223    0.23031
  0   297     -2.05044    0.17985
  0   298     -1.68512    0.01557

  1   295     -2.28265    0.24079
  1   296     -2.25540    0.23804
  1   297     -2.15493    0.21984
  1   298     -2.05244    0.18085



Forces in eV/Ang:
  0 Cu    0.00272   -0.00583    0.02926
  1 Cu    0.00328   -0.00054    0.04635
  2 Cu    0.00391    0.00194    0.04576
  3 Cu   -0.00208    0.00114    0.04479
  4 Cu    0.01134   -0.01266   -0.02780
  5 Cu    0.00122    0.00187   -0.00888
  6 Cu   -0.01650   -0.02184   -0.03259
  7 Cu    0.00042   -0.01606   -0.02126
  8 Cu    0.00028   -0.00021   -0.00031
  9 Cu    0.00018   -0.00009   -0.00002
 10 Cu    0.00031    0.00001    0.00010
 11 Cu    0.00045   -0.00019   -0.00002
 12 Cu    0.00058   -0.00046    0.00091
 13 Cu    0.00027   -0.00042    0.00068
 14 Cu    0.00050    0.00003    0.00000
 15 Cu    0.00045   -0.00046    0.00017
 16 Cu   -0.00362    0.00105    0.05062
 17 Cu    0.00143   -0.00049    0.03511
 18 Cu    0.00198    0.00859    0.02976
 19 Cu   -0.00942    0.00009    0.04601
 20 Cu   -0.00993   -0.03215   -0.01303
 21 Cu    0.00218   -0.01671   -0.00984
 22 Cu   -0.01255   -0.00019   -0.04995
 23 Cu    0.00033   -0.00022   -0.00044
 24 Cu   -0.00005   -0.00021   -0.00039
 25 Cu    0.00022   -0.00035    0.00000
 26 Cu    0.00005   -0.00019    0.00006
 27 Cu    0.00026   -0.00026    0.00033
 28 Cu    0.00022   -0.00046   -0.00019
 29 Cu    0.00040   -0.00060   -0.00059
 30 Cu   -0.00472    0.00169    0.05061
 31 Cu   -0.00007   -0.00121    0.03784
 32 Cu   -0.00256   -0.00436   -0.04777
 33 Cu    0.00203   -0.01670   -0.06772
 34 Cu   -0.00009   -0.00016   -0.00021
 35 Cu    0.00009    0.00001   -0.00054
 36 Cu    0.00034    0.00000    0.00011
 37 Cu    0.00061   -0.00049   -0.00164
 38 Cu    0.00358    0.00256    0.04432
 39 Cu    0.00923   -0.00030    0.04959
 40 Cu   -0.00641   -0.00924   -0.04892
 41 Cu    0.01151   -0.01222   -0.04026
 42 Cu    0.00904   -0.00931   -0.03334
 43 Cu    0.00011   -0.00002   -0.00005
 44 Cu    0.00040   -0.00019   -0.00047
 45 Cu    0.00027   -0.00038   -0.00038
 46 Cu    0.00053   -0.00031   -0.00066
 47 Cu    0.00036   -0.00051   -0.00064
 48 H     0.00613    0.00256   -0.00335
 49 H     0.00373    0.00475   -0.00658
 50 H     0.00762    0.00249   -0.00382
 51 H     0.00194   -0.00361    0.00077
 52 H     0.00198   -0.01010   -0.00136
 53 H     0.00216    0.00087   -0.00322
 54 H     0.00470    0.00122   -0.00204
 55 H     0.00587   -0.01969   -0.00083
 56 H     0.02143   -0.01812    0.01364
 57 H     0.00161    0.00254    0.00063
 58 H    -0.00007   -0.00004   -0.00036
 59 H    -0.00005   -0.00292   -0.00036
 60 H     0.00248    0.00340    0.00122
 61 H     0.00019   -0.00011    0.00029
 62 H     0.00060    0.00098    0.00096
 63 H     0.00020   -0.00240   -0.00129
 64 H     0.00223   -0.00233   -0.00224
 65 H    -0.00103   -0.00096   -0.00163
 66 O     0.00516    0.00764   -0.00091
 67 O     0.00065   -0.01226    0.00622
 68 O     0.00093   -0.00063   -0.00013
 69 O     0.01798    0.04299    0.00209
 70 O     0.00164   -0.00080    0.00313
 71 O     0.00064    0.00252    0.00010
 72 O     0.00256    0.00036    0.00165
 73 O    -0.00108   -0.00625   -0.00259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154980    1.469450   14.198698    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445647    3.683353   14.187365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738474    1.467044   14.200104    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023496    3.683580   14.202907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304230    4.398769   16.339924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018061    2.184066   16.329659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728225    4.416399   16.277950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449635    2.183127   16.298139    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734134    5.919029   14.195326    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020376    8.137505   14.197246    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301374    5.901688   14.205985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582993    8.144292   14.187931    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588417    6.639140   16.281766    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297819    8.853659   16.312292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019633    6.634678   16.313754    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459597   14.202857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584476    3.686379   14.188556    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162998    4.413959   16.271641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574522    2.199045   16.345512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162783    5.914322   14.188375    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446988    8.138453   14.185400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727235    8.862370   16.280552    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442854    6.637311   16.302582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157540    8.862864   16.269716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331918    1.771713   19.527756    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280384    2.619176   17.971224    ( 0.0000,  0.0000,  0.0000)
  50 H      6.560231    2.458625   19.880556    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032530    4.578071   19.658374    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197631    4.448777   18.583081    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760860    4.009636   19.610264    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397801    4.936666   18.517858    ( 0.0000,  0.0000,  0.0000)
  55 H      4.805445    1.490497   20.277681    ( 0.0000,  0.0000,  0.0000)
  56 H      4.724522    3.074140   20.306856    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354175    6.186751   19.668924    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353452    7.079359   18.558756    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096943    6.820947   20.100863    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036339    9.013927   19.667254    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197283    8.952458   18.577642    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794150    8.472491   19.697001    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395687    9.315137   18.518961    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665426    5.885090   20.063407    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595699    7.608995   20.072086    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488087    2.611059   19.373731    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044980    4.512332   19.580811    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346520    0.400123   19.532822    ( 0.0000,  0.0000,  0.0000)
  69 O      5.279183    2.300550   20.631937    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483430    7.026300   19.565003    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047175    8.914425   19.578366    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330586    4.849572   19.527053    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099118    6.755777   20.451274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:19  -6.34   +inf  -269.541114    2             
iter:   2  19:46:24  -6.35  -4.19  -269.541007    2             
iter:   3  19:47:28  -7.28  -4.24  -269.540960    2             
iter:   4  19:48:33  -7.35  -5.01  -269.540967    2             
iter:   5  19:49:38  -8.38  -5.05  -269.540963    2             

Converged after 5 iterations.

Dipole moment: (46.297370, -6.480784, 0.446512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.051176
Potential:     +463.044893
External:        +0.000000
XC:            -125.235177
Entropy (-ST):   -0.523018
Local:          +10.962006
--------------------------
Free energy:   -269.802472
Extrapolated:  -269.540963

Fermi level: -1.95638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23985    0.23613
  0   296     -2.20231    0.23031
  0   297     -2.05052    0.17985
  0   298     -1.68521    0.01557

  1   295     -2.28275    0.24079
  1   296     -2.25549    0.23804
  1   297     -2.15498    0.21983
  1   298     -2.05254    0.18086



Forces in eV/Ang:
  0 Cu    0.00272   -0.00559    0.02919
  1 Cu    0.00322   -0.00042    0.04630
  2 Cu    0.00392    0.00213    0.04566
  3 Cu   -0.00203    0.00122    0.04470
  4 Cu    0.01139   -0.01265   -0.02784
  5 Cu    0.00131    0.00209   -0.00896
  6 Cu   -0.01669   -0.02184   -0.03274
  7 Cu    0.00039   -0.01586   -0.02128
  8 Cu    0.00039   -0.00033   -0.00042
  9 Cu    0.00041   -0.00011   -0.00018
 10 Cu    0.00041    0.00001    0.00003
 11 Cu    0.00038   -0.00024   -0.00018
 12 Cu    0.00020   -0.00000    0.00097
 13 Cu    0.00017   -0.00091    0.00089
 14 Cu    0.00055    0.00058    0.00094
 15 Cu    0.00073   -0.00077    0.00024
 16 Cu   -0.00370    0.00087    0.05057
 17 Cu    0.00137   -0.00057    0.03501
 18 Cu    0.00204    0.00835    0.02972
 19 Cu   -0.00936   -0.00003    0.04594
 20 Cu   -0.00990   -0.03215   -0.01301
 21 Cu    0.00218   -0.01690   -0.00986
 22 Cu   -0.01261   -0.00022   -0.05000
 23 Cu    0.00039   -0.00030   -0.00047
 24 Cu    0.00000   -0.00014   -0.00038
 25 Cu    0.00021   -0.00032   -0.00002
 26 Cu    0.00002   -0.00025    0.00006
 27 Cu    0.00027    0.00007    0.00082
 28 Cu    0.00019   -0.00063    0.00055
 29 Cu    0.00020   -0.00058    0.00037
 30 Cu   -0.00473    0.00185    0.05052
 31 Cu   -0.00006   -0.00114    0.03775
 32 Cu   -0.00261   -0.00433   -0.04790
 33 Cu    0.00221   -0.01672   -0.06797
 34 Cu   -0.00025   -0.00026   -0.00034
 35 Cu   -0.00001    0.00011   -0.00081
 36 Cu    0.00079    0.00049    0.00026
 37 Cu    0.00054   -0.00127   -0.00181
 38 Cu    0.00362    0.00234    0.04423
 39 Cu    0.00926   -0.00041    0.04945
 40 Cu   -0.00650   -0.00923   -0.04886
 41 Cu    0.01160   -0.01224   -0.04024
 42 Cu    0.00912   -0.00951   -0.03337
 43 Cu    0.00011    0.00005   -0.00006
 44 Cu    0.00041   -0.00016   -0.00045
 45 Cu    0.00042   -0.00054    0.00017
 46 Cu    0.00075   -0.00033    0.00023
 47 Cu    0.00028   -0.00075   -0.00012
 48 H     0.00525    0.00394   -0.00319
 49 H     0.00366    0.00476   -0.00558
 50 H     0.00751    0.00236   -0.00344
 51 H     0.00287   -0.00507    0.00050
 52 H     0.00088   -0.01002    0.00160
 53 H     0.00273    0.00147   -0.00223
 54 H     0.00458    0.00176   -0.00102
 55 H     0.01561   -0.00344    0.00569
 56 H     0.01222   -0.00475    0.00808
 57 H     0.00159    0.00151    0.00070
 58 H    -0.00011   -0.00004    0.00035
 59 H     0.00011   -0.00241   -0.00063
 60 H     0.00097    0.00285    0.00154
 61 H     0.00092    0.00005   -0.00062
 62 H     0.00041    0.00041    0.00116
 63 H     0.00035   -0.00233   -0.00097
 64 H     0.00071   -0.00462   -0.00236
 65 H    -0.00059   -0.00255   -0.00167
 66 O     0.00455    0.00275   -0.00138
 67 O    -0.00103   -0.00122    0.00199
 68 O     0.00058    0.00120   -0.00093
 69 O     0.01298    0.00854    0.00141
 70 O     0.00075   -0.00063    0.00265
 71 O     0.00335    0.00266    0.00225
 72 O     0.00073    0.00025    0.00171
 73 O    -0.00123   -0.00144   -0.00151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.154998    1.469439   14.198681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445658    3.683352   14.187380    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738485    1.467051   14.200128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023513    3.683572   14.202927    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304260    4.398741   16.339992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018077    2.184052   16.329739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728255    4.416381   16.277979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449653    2.183109   16.298188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734152    5.919004   14.195327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020380    8.137495   14.197247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301390    5.901679   14.205999    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582993    8.144280   14.187953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588427    6.639122   16.281824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297825    8.853643   16.312321    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019659    6.634664   16.313735    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304053    1.459582   14.202863    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584489    3.686379   14.188532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163013    4.413955   16.271682    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574554    2.199034   16.345457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162788    5.914319   14.188390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447004    8.138443   14.185390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727254    8.862346   16.280574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442883    6.637303   16.302564    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157559    8.862842   16.269718    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332158    1.771836   19.527561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280593    2.619347   17.971052    ( 0.0000,  0.0000,  0.0000)
  50 H      6.560513    2.458778   19.880360    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032646    4.578045   19.658428    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197733    4.448413   18.583120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760917    4.009637   19.610079    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398017    4.936697   18.517843    ( 0.0000,  0.0000,  0.0000)
  55 H      4.805955    1.490172   20.277910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725130    3.073711   20.307299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354289    6.186859   19.668965    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353465    7.079354   18.558778    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.820789   20.100871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036466    9.014128   19.667314    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197272    8.952463   18.577617    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794159    8.472552   19.697047    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395681    9.315029   18.518891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665506    5.884949   20.063234    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595675    7.608966   20.072067    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488385    2.611264   19.373573    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045031    4.511595   19.580944    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346614    0.400105   19.532764    ( 0.0000,  0.0000,  0.0000)
  69 O      5.280079    2.300864   20.631905    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483424    7.026296   19.565073    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047282    8.914496   19.578368    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330647    4.849597   19.527077    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099044    6.755606   20.451155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:22  -6.06   +inf  -269.541212    2             
iter:   2  19:54:26  -6.23  -4.14  -269.541061    2             
iter:   3  19:55:31  -7.18  -4.16  -269.540989    2             
iter:   4  19:56:35  -6.98  -4.79  -269.540991    2             
iter:   5  19:57:40  -8.01  -5.01  -269.540997    2             

Converged after 5 iterations.

Dipole moment: (46.299514, -6.488260, 0.446668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.083499
Potential:     +463.072043
External:        +0.000000
XC:            -125.230706
Entropy (-ST):   -0.523010
Local:          +10.962670
--------------------------
Free energy:   -269.802501
Extrapolated:  -269.540997

Fermi level: -1.95619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23962    0.23613
  0   296     -2.20213    0.23031
  0   297     -2.05033    0.17985
  0   298     -1.68503    0.01557

  1   295     -2.28255    0.24079
  1   296     -2.25529    0.23804
  1   297     -2.15480    0.21983
  1   298     -2.05236    0.18086



Forces in eV/Ang:
  0 Cu    0.00261   -0.00604    0.02943
  1 Cu    0.00329   -0.00061    0.04666
  2 Cu    0.00385    0.00170    0.04596
  3 Cu   -0.00221    0.00104    0.04508
  4 Cu    0.01128   -0.01262   -0.02733
  5 Cu    0.00111    0.00187   -0.00873
  6 Cu   -0.01647   -0.02183   -0.03225
  7 Cu    0.00047   -0.01606   -0.02101
  8 Cu    0.00026   -0.00015   -0.00026
  9 Cu    0.00012   -0.00025   -0.00010
 10 Cu    0.00019    0.00012    0.00001
 11 Cu    0.00045   -0.00036   -0.00011
 12 Cu    0.00041   -0.00034    0.00097
 13 Cu    0.00011   -0.00070    0.00077
 14 Cu    0.00030    0.00016    0.00097
 15 Cu    0.00052   -0.00054    0.00031
 16 Cu   -0.00351    0.00131    0.05088
 17 Cu    0.00149   -0.00038    0.03528
 18 Cu    0.00192    0.00878    0.03000
 19 Cu   -0.00931    0.00016    0.04612
 20 Cu   -0.00964   -0.03218   -0.01302
 21 Cu    0.00230   -0.01672   -0.00967
 22 Cu   -0.01246   -0.00001   -0.04980
 23 Cu    0.00015   -0.00035   -0.00066
 24 Cu    0.00009    0.00000   -0.00068
 25 Cu    0.00045   -0.00049   -0.00028
 26 Cu    0.00024   -0.00008   -0.00031
 27 Cu    0.00045   -0.00004    0.00089
 28 Cu    0.00040   -0.00030    0.00055
 29 Cu    0.00027   -0.00071    0.00063
 30 Cu   -0.00456    0.00146    0.05080
 31 Cu    0.00005   -0.00132    0.03815
 32 Cu   -0.00248   -0.00453   -0.04758
 33 Cu    0.00213   -0.01668   -0.06746
 34 Cu    0.00008   -0.00003   -0.00031
 35 Cu    0.00015   -0.00006   -0.00052
 36 Cu    0.00066    0.00001    0.00032
 37 Cu    0.00067   -0.00107   -0.00170
 38 Cu    0.00356    0.00279    0.04460
 39 Cu    0.00907   -0.00022    0.04966
 40 Cu   -0.00660   -0.00927   -0.04885
 41 Cu    0.01145   -0.01230   -0.04033
 42 Cu    0.00886   -0.00928   -0.03317
 43 Cu    0.00002   -0.00013   -0.00033
 44 Cu    0.00010   -0.00001   -0.00064
 45 Cu    0.00026   -0.00007    0.00046
 46 Cu    0.00040   -0.00048    0.00043
 47 Cu    0.00021   -0.00036    0.00000
 48 H     0.00527    0.00554   -0.00370
 49 H     0.00389    0.00515   -0.00524
 50 H     0.00667    0.00339   -0.00272
 51 H     0.00245   -0.00678    0.00063
 52 H     0.00028   -0.01160    0.00471
 53 H     0.00263    0.00105   -0.00180
 54 H     0.00477    0.00195    0.00077
 55 H     0.02756    0.01425    0.01325
 56 H     0.00235    0.01229    0.00181
 57 H     0.00206    0.00046    0.00091
 58 H     0.00004   -0.00012    0.00174
 59 H    -0.00013   -0.00241   -0.00078
 60 H     0.00043    0.00291    0.00164
 61 H     0.00132    0.00027   -0.00106
 62 H     0.00064    0.00038    0.00119
 63 H     0.00062   -0.00249   -0.00102
 64 H     0.00010   -0.00596   -0.00236
 65 H    -0.00008   -0.00435   -0.00173
 66 O     0.00613    0.00263   -0.00267
 67 O    -0.00152   -0.00074   -0.00103
 68 O     0.00057    0.00076   -0.00030
 69 O     0.01594   -0.02024    0.00060
 70 O     0.00086    0.00035    0.00182
 71 O     0.00390    0.00494    0.00434
 72 O     0.00219    0.00096   -0.00046
 73 O    -0.00028    0.00027   -0.00184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155019    1.469426   14.198660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445671    3.683348   14.187394    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738498    1.467058   14.200152    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023534    3.683559   14.202945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304295    4.398710   16.340070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018095    2.184031   16.329828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728289    4.416365   16.278019    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449675    2.183086   16.298241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.918975   14.195320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020385    8.137485   14.197240    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301412    5.901665   14.206010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582995    8.144267   14.187972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588441    6.639104   16.281891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297835    8.853623   16.312355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019688    6.634642   16.313723    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304049    1.459567   14.202866    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584504    3.686378   14.188502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163035    4.413952   16.271726    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574593    2.199011   16.345384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162793    5.914314   14.188401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447021    8.138432   14.185372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727275    8.862322   16.280601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442916    6.637289   16.302550    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157580    8.862817   16.269720    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332453    1.772016   19.527325    ( 0.0000,  0.0000,  0.0000)
  49 H      7.280846    2.619571   17.970832    ( 0.0000,  0.0000,  0.0000)
  50 H      6.560864    2.458965   19.880135    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032789    4.577948   19.658490    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197839    4.447926   18.583209    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761002    4.009648   19.609875    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398284    4.936748   18.517835    ( 0.0000,  0.0000,  0.0000)
  55 H      4.806758    1.489997   20.278280    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725764    3.073411   20.307762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354426    6.186973   19.669015    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353479    7.079348   18.558818    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096944    6.820606   20.100871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036598    9.014360   19.667393    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197274    8.952470   18.577581    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794176    8.472618   19.697105    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395681    9.314895   18.518809    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665587    5.884744   20.063036    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595650    7.608891   20.072029    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488746    2.611496   19.373383    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045066    4.510848   19.581066    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346714    0.400095   19.532703    ( 0.0000,  0.0000,  0.0000)
  69 O      5.281146    2.300963   20.631878    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483426    7.026295   19.565162    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047429    8.914621   19.578416    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330732    4.849632   19.527095    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098966    6.755438   20.451016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:39  -6.21   +inf  -269.541121    2             
iter:   2  20:01:43  -6.48  -4.28  -269.541042    2             
iter:   3  20:02:48  -7.54  -4.26  -269.541013    2             

Converged after 3 iterations.

Dipole moment: (46.301918, -6.499779, 0.448221) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.948707
Potential:     +462.946811
External:        +0.000000
XC:            -125.243547
Entropy (-ST):   -0.523070
Local:          +10.965965
--------------------------
Free energy:   -269.802548
Extrapolated:  -269.541013

Fermi level: -1.95533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23878    0.23613
  0   296     -2.20135    0.23033
  0   297     -2.04956    0.17989
  0   298     -1.68401    0.01555

  1   295     -2.28166    0.24079
  1   296     -2.25445    0.23804
  1   297     -2.15391    0.21982
  1   298     -2.05139    0.18081



Forces in eV/Ang:
  0 Cu    0.00279   -0.00683    0.02816
  1 Cu    0.00365   -0.00106    0.04515
  2 Cu    0.00411    0.00107    0.04459
  3 Cu   -0.00216    0.00073    0.04363
  4 Cu    0.01159   -0.01272   -0.02785
  5 Cu    0.00153    0.00074   -0.00926
  6 Cu   -0.01607   -0.02194   -0.03270
  7 Cu    0.00032   -0.01688   -0.02171
  8 Cu   -0.00020    0.00030    0.00123
  9 Cu   -0.00094   -0.00026    0.00109
 10 Cu    0.00005   -0.00046    0.00052
 11 Cu    0.00130   -0.00042    0.00096
 12 Cu    0.00192   -0.00204   -0.00151
 13 Cu    0.00091    0.00016   -0.00203
 14 Cu   -0.00004   -0.00108   -0.00221
 15 Cu   -0.00081    0.00009   -0.00194
 16 Cu   -0.00329    0.00154    0.04950
 17 Cu    0.00175   -0.00032    0.03383
 18 Cu    0.00186    0.00951    0.02849
 19 Cu   -0.00979    0.00062    0.04493
 20 Cu   -0.01022   -0.03211   -0.01379
 21 Cu    0.00228   -0.01600   -0.01029
 22 Cu   -0.01225    0.00012   -0.05044
 23 Cu   -0.00023    0.00048   -0.00076
 24 Cu   -0.00056    0.00006   -0.00104
 25 Cu    0.00047   -0.00089    0.00001
 26 Cu    0.00049    0.00037   -0.00013
 27 Cu    0.00069   -0.00110   -0.00285
 28 Cu    0.00069    0.00093   -0.00297
 29 Cu    0.00062   -0.00111   -0.00305
 30 Cu   -0.00499    0.00121    0.04940
 31 Cu   -0.00035   -0.00140    0.03667
 32 Cu   -0.00272   -0.00461   -0.04797
 33 Cu    0.00145   -0.01646   -0.06768
 34 Cu    0.00062    0.00057    0.00074
 35 Cu    0.00016   -0.00046    0.00163
 36 Cu   -0.00097   -0.00193   -0.00221
 37 Cu    0.00092    0.00057   -0.00445
 38 Cu    0.00339    0.00344    0.04314
 39 Cu    0.00930    0.00012    0.04835
 40 Cu   -0.00581   -0.00947   -0.04974
 41 Cu    0.01125   -0.01219   -0.04113
 42 Cu    0.00871   -0.00817   -0.03388
 43 Cu    0.00018   -0.00042    0.00002
 44 Cu    0.00042   -0.00005   -0.00065
 45 Cu   -0.00038    0.00108   -0.00411
 46 Cu   -0.00041   -0.00077   -0.00336
 47 Cu    0.00025    0.00111   -0.00349
 48 H     0.00682    0.00665   -0.00467
 49 H     0.00448    0.00581   -0.00740
 50 H     0.00576    0.00395   -0.00185
 51 H     0.00031   -0.00918    0.00083
 52 H     0.00019   -0.01555    0.00553
 53 H     0.00245   -0.00009   -0.00206
 54 H     0.00571    0.00193    0.00146
 55 H     0.03651    0.01985    0.01717
 56 H     0.00010    0.02002   -0.00063
 57 H     0.00286   -0.00020    0.00120
 58 H     0.00021   -0.00019    0.00279
 59 H    -0.00072   -0.00256   -0.00084
 60 H     0.00085    0.00392    0.00204
 61 H     0.00181    0.00081   -0.00061
 62 H     0.00098    0.00074    0.00129
 63 H     0.00090   -0.00283   -0.00160
 64 H     0.00059   -0.00566   -0.00215
 65 H     0.00062   -0.00599   -0.00175
 66 O     0.01125    0.00659    0.00290
 67 O    -0.00289   -0.01245   -0.00129
 68 O     0.00070   -0.00141    0.00360
 69 O     0.02822   -0.04830   -0.00151
 70 O     0.00238    0.00161    0.00316
 71 O     0.00272    0.00922    0.00904
 72 O     0.00640    0.00100   -0.00219
 73 O     0.00155    0.00185   -0.00355

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155038    1.469416   14.198654    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445672    3.683341   14.187422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738512    1.467060   14.200182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023570    3.683542   14.202975    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304351    4.398656   16.340129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018122    2.184013   16.329893    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728323    4.416336   16.278035    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449688    2.183064   16.298272    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734187    5.918952   14.195306    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020384    8.137476   14.197223    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301438    5.901641   14.206020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583003    8.144258   14.187989    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588464    6.639073   16.281926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297854    8.853615   16.312356    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019724    6.634609   16.313675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304053    1.459559   14.202877    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584521    3.686373   14.188492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163045    4.413925   16.271745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574643    2.198996   16.345256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162800    5.914304   14.188412    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447044    8.138422   14.185348    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727293    8.862311   16.280581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442945    6.637267   16.302497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157604    8.862805   16.269683    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332829    1.772270   19.527028    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281159    2.619855   17.970557    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561271    2.459196   19.879884    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032936    4.577742   19.658561    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197947    4.447254   18.583363    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761117    4.009661   19.609645    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398620    4.936823   18.517844    ( 0.0000,  0.0000,  0.0000)
  55 H      4.807996    1.490055   20.278851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.726406    3.073347   20.308217    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354596    6.187086   19.669080    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353494    7.079340   18.558891    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096936    6.820392   20.100859    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036741    9.014641   19.667495    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197298    8.952488   18.577538    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794202    8.472693   19.697179    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395693    9.314726   18.518707    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665675    5.884473   20.062811    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595633    7.608745   20.071970    ( 0.0000,  0.0000,  0.0000)
  66 O      7.489236    2.611799   19.373214    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045068    4.509951   19.581173    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346821    0.400070   19.532685    ( 0.0000,  0.0000,  0.0000)
  69 O      5.282554    2.300497   20.631829    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483456    7.026313   19.565288    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047610    8.914855   19.578571    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330892    4.849679   19.527088    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098907    6.755292   20.450835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:39  -5.38   +inf  -269.542789    2             
iter:   2  20:09:44  -5.34  -3.64  -269.542018    2             
iter:   3  20:10:48  -6.10  -3.78  -269.541239    2             
iter:   4  20:11:53  -6.74  -4.37  -269.541152    2             
iter:   5  20:12:58  -6.89  -4.58  -269.541115    2             
iter:   6  20:14:03  -7.92  -4.78  -269.541112    2             

Converged after 6 iterations.

Dipole moment: (46.304606, -6.523700, 0.447670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.913215
Potential:     +462.916013
External:        +0.000000
XC:            -125.246574
Entropy (-ST):   -0.523045
Local:          +10.964186
--------------------------
Free energy:   -269.802635
Extrapolated:  -269.541112

Fermi level: -1.95534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23873    0.23612
  0   296     -2.20136    0.23032
  0   297     -2.04956    0.17988
  0   298     -1.68409    0.01556

  1   295     -2.28169    0.24079
  1   296     -2.25446    0.23804
  1   297     -2.15406    0.21986
  1   298     -2.05147    0.18084



Forces in eV/Ang:
  0 Cu    0.00278   -0.00659    0.02937
  1 Cu    0.00365   -0.00094    0.04645
  2 Cu    0.00408    0.00123    0.04574
  3 Cu   -0.00217    0.00083    0.04483
  4 Cu    0.01165   -0.01272   -0.02687
  5 Cu    0.00167    0.00100   -0.00840
  6 Cu   -0.01634   -0.02198   -0.03189
  7 Cu    0.00032   -0.01660   -0.02073
  8 Cu    0.00013    0.00010    0.00091
  9 Cu   -0.00039   -0.00020    0.00092
 10 Cu    0.00027   -0.00033    0.00051
 11 Cu    0.00100   -0.00044    0.00085
 12 Cu    0.00106   -0.00120   -0.00168
 13 Cu    0.00065   -0.00037   -0.00203
 14 Cu    0.00029   -0.00014   -0.00192
 15 Cu   -0.00012   -0.00044   -0.00234
 16 Cu   -0.00328    0.00135    0.05070
 17 Cu    0.00178   -0.00041    0.03507
 18 Cu    0.00184    0.00934    0.02979
 19 Cu   -0.00975    0.00053    0.04614
 20 Cu   -0.01012   -0.03213   -0.01273
 21 Cu    0.00229   -0.01626   -0.00931
 22 Cu   -0.01226    0.00009   -0.04960
 23 Cu   -0.00005    0.00013   -0.00043
 24 Cu   -0.00041    0.00006   -0.00053
 25 Cu    0.00045   -0.00083    0.00025
 26 Cu    0.00035   -0.00000   -0.00008
 27 Cu    0.00060   -0.00070   -0.00187
 28 Cu    0.00046    0.00042   -0.00211
 29 Cu    0.00020   -0.00106   -0.00157
 30 Cu   -0.00495    0.00139    0.05063
 31 Cu   -0.00036   -0.00132    0.03784
 32 Cu   -0.00283   -0.00461   -0.04713
 33 Cu    0.00170   -0.01642   -0.06700
 34 Cu    0.00018    0.00036    0.00061
 35 Cu    0.00007   -0.00016    0.00121
 36 Cu   -0.00013   -0.00083   -0.00265
 37 Cu    0.00068   -0.00043   -0.00517
 38 Cu    0.00339    0.00326    0.04433
 39 Cu    0.00923    0.00001    0.04954
 40 Cu   -0.00592   -0.00955   -0.04870
 41 Cu    0.01129   -0.01223   -0.04021
 42 Cu    0.00876   -0.00845   -0.03291
 43 Cu    0.00016   -0.00039    0.00020
 44 Cu    0.00050   -0.00009   -0.00025
 45 Cu   -0.00010    0.00031   -0.00153
 46 Cu    0.00023   -0.00055   -0.00204
 47 Cu    0.00045    0.00041   -0.00245
 48 H     0.00650    0.00564   -0.00348
 49 H     0.00434    0.00572   -0.00639
 50 H     0.00629    0.00167   -0.00098
 51 H    -0.00412   -0.00954    0.00089
 52 H    -0.00021   -0.01430    0.00424
 53 H     0.00263    0.00048   -0.00088
 54 H     0.00498    0.00291    0.00229
 55 H     0.02609    0.00334    0.00960
 56 H     0.00822    0.00410    0.00352
 57 H     0.00263   -0.00135    0.00111
 58 H     0.00041   -0.00012    0.00493
 59 H     0.00036   -0.00088   -0.00129
 60 H     0.00258    0.00268    0.00227
 61 H     0.00122    0.00087    0.00636
 62 H     0.00070   -0.00008    0.00179
 63 H     0.00124   -0.00266    0.00171
 64 H     0.00003   -0.00387   -0.00064
 65 H    -0.00060   -0.00388   -0.00292
 66 O     0.00946    0.00237    0.00025
 67 O     0.00742    0.00230   -0.00121
 68 O     0.00049    0.00108   -0.00171
 69 O     0.01921   -0.04497    0.00196
 70 O    -0.00055    0.00145   -0.00191
 71 O     0.00001    0.00244   -0.00162
 72 O     0.00338    0.00380   -0.00342
 73 O    -0.00072   -0.00196   -0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155060    1.469407   14.198660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445668    3.683332   14.187464    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738528    1.467057   14.200220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023621    3.683518   14.203018    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304421    4.398587   16.340157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018160    2.183989   16.329926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728361    4.416305   16.278022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449696    2.183036   16.298269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734203    5.918930   14.195285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020376    8.137468   14.197197    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301472    5.901605   14.206033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583016    8.144250   14.188007    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588495    6.639032   16.281934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297879    8.853616   16.312326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019762    6.634560   16.313604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304059    1.459557   14.202899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584538    3.686365   14.188501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163051    4.413886   16.271725    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574703    2.198975   16.345044    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162809    5.914288   14.188427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447073    8.138410   14.185321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727308    8.862305   16.280538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442976    6.637236   16.302414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157634    8.862802   16.269609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333308    1.772605   19.526662    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281558    2.620210   17.970253    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561755    2.459445   19.879611    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033022    4.577382   19.658646    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198054    4.446354   18.583583    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761278    4.009684   19.609397    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399036    4.936945   18.517887    ( 0.0000,  0.0000,  0.0000)
  55 H      4.809656    1.490165   20.279571    ( 0.0000,  0.0000,  0.0000)
  56 H      4.727187    3.073350   20.308725    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354807    6.187179   19.669161    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353516    7.079331   18.559039    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096934    6.820164   20.100825    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036927    9.014967   19.667634    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197342    8.952521   18.577593    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794238    8.472769   19.697279    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395727    9.314514   18.518630    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665765    5.884140   20.062574    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595607    7.608537   20.071864    ( 0.0000,  0.0000,  0.0000)
  66 O      7.489864    2.612129   19.373023    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045188    4.509082   19.581263    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346932    0.400065   19.532639    ( 0.0000,  0.0000,  0.0000)
  69 O      5.284284    2.299324   20.631801    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483476    7.026356   19.565385    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047794    8.915133   19.578703    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331108    4.849786   19.527027    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098836    6.755114   20.450623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:45  -5.71   +inf  -269.541363    2             
iter:   2  20:18:50  -7.08  -4.35  -269.541262    2             
iter:   3  20:19:55  -6.50  -4.50  -269.541200    2             
iter:   4  20:20:59  -6.49  -4.51  -269.541179    2             
iter:   5  20:22:04  -7.14  -4.48  -269.541168    2             
iter:   6  20:23:09  -7.45  -4.73  -269.541156    2             

Converged after 6 iterations.

Dipole moment: (46.307458, -6.552922, 0.448147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.774089
Potential:     +462.793358
External:        +0.000000
XC:            -125.261811
Entropy (-ST):   -0.523061
Local:          +10.962917
--------------------------
Free energy:   -269.802687
Extrapolated:  -269.541156

Fermi level: -1.95517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23857    0.23612
  0   296     -2.20115    0.23032
  0   297     -2.04937    0.17988
  0   298     -1.68389    0.01556

  1   295     -2.28157    0.24079
  1   296     -2.25426    0.23804
  1   297     -2.15379    0.21984
  1   298     -2.05131    0.18085



Forces in eV/Ang:
  0 Cu    0.00273   -0.00606    0.02912
  1 Cu    0.00362   -0.00067    0.04628
  2 Cu    0.00400    0.00167    0.04546
  3 Cu   -0.00218    0.00109    0.04461
  4 Cu    0.01162   -0.01266   -0.02734
  5 Cu    0.00166    0.00164   -0.00912
  6 Cu   -0.01660   -0.02200   -0.03288
  7 Cu    0.00040   -0.01602   -0.02130
  8 Cu    0.00051   -0.00034   -0.00125
  9 Cu    0.00062   -0.00005   -0.00097
 10 Cu    0.00054   -0.00014   -0.00098
 11 Cu    0.00019   -0.00020   -0.00072
 12 Cu   -0.00032    0.00000   -0.00081
 13 Cu    0.00008   -0.00033   -0.00207
 14 Cu    0.00080    0.00092   -0.00113
 15 Cu    0.00132   -0.00066   -0.00274
 16 Cu   -0.00324    0.00093    0.05044
 17 Cu    0.00180   -0.00063    0.03486
 18 Cu    0.00180    0.00881    0.02959
 19 Cu   -0.00963    0.00024    0.04590
 20 Cu   -0.00993   -0.03211   -0.01300
 21 Cu    0.00228   -0.01683   -0.00982
 22 Cu   -0.01229   -0.00011   -0.05039
 23 Cu    0.00034   -0.00011   -0.00098
 24 Cu   -0.00001   -0.00020   -0.00089
 25 Cu    0.00009   -0.00028   -0.00053
 26 Cu   -0.00002   -0.00041   -0.00104
 27 Cu    0.00022   -0.00006   -0.00200
 28 Cu   -0.00005   -0.00094   -0.00266
 29 Cu   -0.00016   -0.00092   -0.00068
 30 Cu   -0.00480    0.00181    0.05042
 31 Cu   -0.00031   -0.00112    0.03752
 32 Cu   -0.00286   -0.00441   -0.04800
 33 Cu    0.00203   -0.01643   -0.06811
 34 Cu   -0.00042   -0.00034   -0.00125
 35 Cu   -0.00007    0.00032   -0.00132
 36 Cu    0.00089    0.00063   -0.00282
 37 Cu   -0.00004   -0.00110   -0.00505
 38 Cu    0.00340    0.00281    0.04411
 39 Cu    0.00907   -0.00027    0.04935
 40 Cu   -0.00622   -0.00951   -0.04916
 41 Cu    0.01140   -0.01229   -0.04083
 42 Cu    0.00882   -0.00909   -0.03349
 43 Cu    0.00022    0.00005   -0.00088
 44 Cu    0.00056   -0.00027   -0.00095
 45 Cu    0.00028   -0.00102   -0.00130
 46 Cu    0.00107   -0.00032   -0.00106
 47 Cu    0.00071   -0.00113   -0.00244
 48 H     0.00747    0.00236   -0.00175
 49 H     0.00417    0.00594   -0.00588
 50 H     0.00764   -0.00038   -0.00026
 51 H    -0.00294   -0.01002    0.00119
 52 H     0.00061   -0.01336   -0.00063
 53 H     0.00323    0.00180    0.00007
 54 H     0.00441    0.00394   -0.00036
 55 H    -0.00007   -0.03505   -0.00960
 56 H     0.03270   -0.03145    0.01767
 57 H     0.00110   -0.00055    0.00085
 58 H     0.00018   -0.00003    0.00315
 59 H     0.00127    0.00013   -0.00165
 60 H     0.00341    0.00130    0.00200
 61 H     0.00080    0.00076    0.00940
 62 H     0.00100    0.00002    0.00192
 63 H     0.00169   -0.00240    0.00328
 64 H     0.00031   -0.00147    0.00131
 65 H    -0.00262   -0.00086   -0.00456
 66 O     0.00173    0.00504   -0.00012
 67 O     0.00947    0.01335    0.00860
 68 O     0.00033    0.00258   -0.00496
 69 O     0.00514    0.07063    0.00772
 70 O    -0.00010   -0.00274    0.00056
 71 O    -0.00241   -0.00575   -0.00858
 72 O    -0.00055    0.00273    0.00263
 73 O    -0.00246   -0.01089    0.00045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155092    1.469392   14.198644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445674    3.683322   14.187491    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738552    1.467052   14.200243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023674    3.683491   14.203048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304483    4.398524   16.340165    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018198    2.183963   16.329923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728412    4.416290   16.277995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449722    2.182998   16.298224    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734224    5.918907   14.195248    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020367    8.137457   14.197158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301506    5.901568   14.206036    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583030    8.144234   14.188008    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588531    6.638991   16.281911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297904    8.853605   16.312256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019797    6.634498   16.313523    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304057    1.459548   14.202899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584555    3.686363   14.188491    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163069    4.413857   16.271661    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574761    2.198936   16.344739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162823    5.914274   14.188427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447112    8.138394   14.185280    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727328    8.862285   16.280479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443025    6.637200   16.302315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157675    8.862781   16.269500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333913    1.772964   19.526240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282060    2.620630   17.969981    ( 0.0000,  0.0000,  0.0000)
  50 H      6.562324    2.459674   19.879321    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033063    4.576847   19.658753    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198174    4.445223   18.583791    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761501    4.009745   19.609144    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399531    4.937137   18.517920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.811338    1.489687   20.280127    ( 0.0000,  0.0000,  0.0000)
  56 H      4.728534    3.072830   20.309525    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355035    6.187268   19.669257    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353541    7.079324   18.559237    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096957    6.819937   20.100759    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037175    9.015321   19.667808    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197400    8.952569   18.577805    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794287    8.472849   19.697411    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395793    9.314260   18.518605    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665863    5.883782   20.062356    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595538    7.608312   20.071681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.490502    2.612521   19.372782    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045472    4.508425   19.581500    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347040    0.400111   19.532510    ( 0.0000,  0.0000,  0.0000)
  69 O      5.286137    2.299333   20.631885    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483492    7.026354   19.565491    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047940    8.915324   19.578693    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331318    4.849941   19.527009    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098726    6.754753   20.450417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:12  -5.58   +inf  -269.542077    3             
iter:   2  20:28:17  -5.77  -3.80  -269.541670    2             
iter:   3  20:29:22  -6.47  -4.00  -269.541407    2             
iter:   4  20:30:26  -6.86  -4.32  -269.541322    2             
iter:   5  20:31:31  -6.87  -4.54  -269.541285    2             
iter:   6  20:32:36  -7.77  -4.67  -269.541288    2             

Converged after 6 iterations.

Dipole moment: (46.311640, -6.572448, 0.448751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.695663
Potential:     +462.722888
External:        +0.000000
XC:            -125.272945
Entropy (-ST):   -0.523058
Local:          +10.965961
--------------------------
Free energy:   -269.802817
Extrapolated:  -269.541288

Fermi level: -1.95433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23772    0.23612
  0   296     -2.20030    0.23032
  0   297     -2.04851    0.17987
  0   298     -1.68308    0.01556

  1   295     -2.28078    0.24080
  1   296     -2.25341    0.23804
  1   297     -2.15309    0.21987
  1   298     -2.05051    0.18087



Forces in eV/Ang:
  0 Cu    0.00272   -0.00596    0.03011
  1 Cu    0.00369   -0.00064    0.04727
  2 Cu    0.00396    0.00173    0.04640
  3 Cu   -0.00223    0.00114    0.04567
  4 Cu    0.01168   -0.01263   -0.02712
  5 Cu    0.00177    0.00163   -0.00899
  6 Cu   -0.01662   -0.02199   -0.03280
  7 Cu    0.00035   -0.01600   -0.02109
  8 Cu    0.00050   -0.00045   -0.00139
  9 Cu    0.00082    0.00017   -0.00105
 10 Cu    0.00049   -0.00034   -0.00112
 11 Cu   -0.00019    0.00011   -0.00075
 12 Cu   -0.00067    0.00036    0.00033
 13 Cu   -0.00046   -0.00016   -0.00076
 14 Cu    0.00061    0.00101    0.00195
 15 Cu    0.00155    0.00009   -0.00104
 16 Cu   -0.00315    0.00081    0.05151
 17 Cu    0.00189   -0.00067    0.03578
 18 Cu    0.00175    0.00872    0.03066
 19 Cu   -0.00962    0.00024    0.04689
 20 Cu   -0.00993   -0.03214   -0.01274
 21 Cu    0.00233   -0.01690   -0.00951
 22 Cu   -0.01224   -0.00018   -0.05029
 23 Cu    0.00033   -0.00001   -0.00043
 24 Cu   -0.00000   -0.00046   -0.00042
 25 Cu   -0.00024    0.00005   -0.00037
 26 Cu   -0.00010   -0.00053   -0.00101
 27 Cu    0.00013    0.00009   -0.00050
 28 Cu   -0.00028   -0.00126   -0.00121
 29 Cu   -0.00034   -0.00086    0.00061
 30 Cu   -0.00478    0.00194    0.05131
 31 Cu   -0.00034   -0.00110    0.03854
 32 Cu   -0.00290   -0.00441   -0.04788
 33 Cu    0.00205   -0.01635   -0.06804
 34 Cu   -0.00045   -0.00053   -0.00138
 35 Cu   -0.00008    0.00035   -0.00136
 36 Cu    0.00125    0.00075   -0.00020
 37 Cu   -0.00032   -0.00069   -0.00193
 38 Cu    0.00336    0.00275    0.04506
 39 Cu    0.00899   -0.00031    0.05023
 40 Cu   -0.00616   -0.00957   -0.04894
 41 Cu    0.01140   -0.01235   -0.04057
 42 Cu    0.00879   -0.00912   -0.03333
 43 Cu    0.00037    0.00022   -0.00079
 44 Cu    0.00057   -0.00040   -0.00057
 45 Cu    0.00052   -0.00113   -0.00118
 46 Cu    0.00107   -0.00065    0.00035
 47 Cu    0.00058   -0.00147   -0.00144
 48 H     0.00868    0.00259   -0.00206
 49 H     0.00496    0.00625   -0.00660
 50 H     0.00832   -0.00106    0.00091
 51 H     0.00507   -0.01166    0.00086
 52 H     0.00092   -0.01571    0.00117
 53 H     0.00387    0.00193   -0.00023
 54 H     0.00549    0.00463   -0.00137
 55 H     0.00818   -0.02762   -0.00622
 56 H     0.02776   -0.02142    0.01398
 57 H     0.00071    0.00030    0.00059
 58 H    -0.00021    0.00036    0.00024
 59 H    -0.00030   -0.00003   -0.00143
 60 H     0.00129    0.00234    0.00217
 61 H     0.00263    0.00193    0.00134
 62 H     0.00192    0.00192    0.00165
 63 H     0.00215   -0.00263   -0.00051
 64 H    -0.00073   -0.00324    0.00018
 65 H    -0.00127   -0.00371   -0.00389
 66 O     0.00587    0.00702   -0.00337
 67 O     0.00111    0.00345    0.00389
 68 O    -0.00110   -0.00059   -0.00013
 69 O     0.01637    0.04534    0.00564
 70 O     0.00033   -0.00086    0.00132
 71 O     0.00151   -0.00016    0.00059
 72 O     0.00535    0.00290    0.00103
 73 O    -0.00027   -0.00358   -0.00080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155135    1.469367   14.198598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445698    3.683316   14.187498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738586    1.467039   14.200243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023723    3.683467   14.203063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304529    4.398471   16.340176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018227    2.183933   16.329906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728475    4.416295   16.278009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449779    2.182962   16.298160    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734252    5.918884   14.195203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020359    8.137436   14.197110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301536    5.901532   14.206030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583041    8.144208   14.187989    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588568    6.638952   16.281879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297923    8.853570   16.312164    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019825    6.634419   16.313456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304045    1.459530   14.202872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584569    3.686369   14.188453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163112    4.413844   16.271595    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574812    2.198884   16.344391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162844    5.914264   14.188412    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447163    8.138370   14.185227    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727358    8.862241   16.280396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443095    6.637151   16.302224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157728    8.862732   16.269364    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334698    1.773370   19.525764    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282680    2.621163   17.969631    ( 0.0000,  0.0000,  0.0000)
  50 H      6.563045    2.459875   19.879041    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033209    4.576069   19.658877    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198314    4.443764   18.584024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761807    4.009849   19.608881    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400142    4.937426   18.517923    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813204    1.488643   20.280556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730463    3.071872   20.310613    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355279    6.187365   19.669364    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353561    7.079324   18.559440    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096975    6.819709   20.100660    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037453    9.015727   19.668028    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197513    8.952659   18.578044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794374    8.472969   19.697576    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395906    9.313949   18.518567    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665946    5.883356   20.062140    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595443    7.608011   20.071417    ( 0.0000,  0.0000,  0.0000)
  66 O      7.491254    2.613049   19.372448    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045781    4.507832   19.581818    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347124    0.400148   19.532377    ( 0.0000,  0.0000,  0.0000)
  69 O      5.288345    2.300269   20.632077    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483513    7.026336   19.565624    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048120    8.915515   19.578696    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331640    4.850156   19.527012    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098610    6.754316   20.450193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:40  -5.49   +inf  -269.541780    3             
iter:   2  20:37:44  -6.32  -4.12  -269.541651    2             
iter:   3  20:38:49  -7.26  -4.06  -269.541532    2             
iter:   4  20:39:54  -6.37  -4.32  -269.541410    2             
iter:   5  20:40:58  -6.69  -4.51  -269.541393    2             
iter:   6  20:42:03  -7.07  -4.60  -269.541389    2             
iter:   7  20:43:08  -6.92  -4.65  -269.541421    2             
iter:   8  20:44:12  -7.76  -4.99  -269.541412    2             

Converged after 8 iterations.

Dipole moment: (46.317891, -6.592025, 0.449305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.987907
Potential:     +462.989400
External:        +0.000000
XC:            -125.243840
Entropy (-ST):   -0.523009
Local:          +10.962439
--------------------------
Free energy:   -269.802917
Extrapolated:  -269.541412

Fermi level: -1.95429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23770    0.23612
  0   296     -2.20020    0.23031
  0   297     -2.04841    0.17983
  0   298     -1.68312    0.01557

  1   295     -2.28080    0.24080
  1   296     -2.25332    0.23803
  1   297     -2.15284    0.21982
  1   298     -2.05056    0.18091



Forces in eV/Ang:
  0 Cu    0.00264   -0.00609    0.02929
  1 Cu    0.00332   -0.00067    0.04655
  2 Cu    0.00391    0.00167    0.04580
  3 Cu   -0.00216    0.00099    0.04494
  4 Cu    0.01140   -0.01253   -0.02707
  5 Cu    0.00140    0.00187   -0.00925
  6 Cu   -0.01663   -0.02189   -0.03263
  7 Cu    0.00044   -0.01604   -0.02142
  8 Cu    0.00051   -0.00028   -0.00188
  9 Cu    0.00084   -0.00021   -0.00137
 10 Cu    0.00012    0.00033   -0.00144
 11 Cu   -0.00045   -0.00000   -0.00111
 12 Cu   -0.00006   -0.00019    0.00018
 13 Cu   -0.00043   -0.00066    0.00040
 14 Cu    0.00012   -0.00016    0.00154
 15 Cu    0.00130   -0.00007   -0.00015
 16 Cu   -0.00352    0.00130    0.05070
 17 Cu    0.00148   -0.00041    0.03516
 18 Cu    0.00194    0.00884    0.02985
 19 Cu   -0.00935    0.00016    0.04602
 20 Cu   -0.00957   -0.03229   -0.01325
 21 Cu    0.00244   -0.01687   -0.00991
 22 Cu   -0.01240    0.00014   -0.05025
 23 Cu    0.00037   -0.00067   -0.00115
 24 Cu    0.00080   -0.00034   -0.00099
 25 Cu    0.00015   -0.00004   -0.00091
 26 Cu    0.00002   -0.00035   -0.00151
 27 Cu    0.00036    0.00049    0.00019
 28 Cu    0.00032   -0.00084    0.00050
 29 Cu    0.00046   -0.00013    0.00086
 30 Cu   -0.00463    0.00144    0.05064
 31 Cu   -0.00004   -0.00133    0.03793
 32 Cu   -0.00257   -0.00469   -0.04793
 33 Cu    0.00240   -0.01660   -0.06785
 34 Cu   -0.00003   -0.00054   -0.00183
 35 Cu    0.00026    0.00022   -0.00185
 36 Cu    0.00122    0.00014    0.00030
 37 Cu    0.00014   -0.00113    0.00002
 38 Cu    0.00355    0.00285    0.04440
 39 Cu    0.00913   -0.00023    0.04948
 40 Cu   -0.00663   -0.00939   -0.04922
 41 Cu    0.01157   -0.01248   -0.04135
 42 Cu    0.00890   -0.00940   -0.03349
 43 Cu    0.00001   -0.00003   -0.00124
 44 Cu   -0.00026   -0.00006   -0.00121
 45 Cu    0.00061   -0.00037    0.00045
 46 Cu    0.00016   -0.00035    0.00086
 47 Cu    0.00001   -0.00100    0.00003
 48 H     0.00596    0.00525   -0.00225
 49 H     0.00486    0.00623   -0.00466
 50 H     0.00861    0.00088    0.00205
 51 H     0.01042   -0.00988    0.00144
 52 H     0.00073   -0.01260    0.00598
 53 H     0.00411    0.00343    0.00003
 54 H     0.00458    0.00482   -0.00005
 55 H     0.03358    0.02551    0.01434
 56 H    -0.00647    0.02235   -0.00550
 57 H    -0.00018    0.00001    0.00035
 58 H    -0.00032    0.00054   -0.00196
 59 H    -0.00194   -0.00011   -0.00046
 60 H    -0.00148    0.00233    0.00188
 61 H     0.00391    0.00314   -0.00809
 62 H     0.00121    0.00156    0.00164
 63 H     0.00213   -0.00219   -0.00388
 64 H    -0.00340   -0.00650   -0.00156
 65 H     0.00110   -0.00793   -0.00133
 66 O     0.00477   -0.00136   -0.00846
 67 O    -0.00947    0.01365   -0.00544
 68 O    -0.00085    0.00069    0.00292
 69 O     0.00880   -0.06541    0.00366
 70 O     0.00050   -0.00161    0.00399
 71 O     0.00650    0.00023    0.01449
 72 O     0.00169    0.00115   -0.00014
 73 O     0.00205    0.00763    0.00005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155192    1.469335   14.198506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445742    3.683305   14.187472    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738621    1.467035   14.200209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023761    3.683442   14.203051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304572    4.398415   16.340188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018245    2.183889   16.329897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728541    4.416296   16.278062    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449865    2.182924   16.298093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734288    5.918844   14.195131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020369    8.137408   14.197039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301570    5.901497   14.206002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583053    8.144173   14.187935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588615    6.638925   16.281853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297950    8.853515   16.312084    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019863    6.634338   16.313409    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304032    1.459498   14.202801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584590    3.686380   14.188371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163183    4.413833   16.271537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574866    2.198804   16.344038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162865    5.914254   14.188366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447207    8.138344   14.185146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727402    8.862190   16.280325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443169    6.637093   16.302154    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157781    8.862660   16.269229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335630    1.773899   19.525223    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283432    2.621838   17.969213    ( 0.0000,  0.0000,  0.0000)
  50 H      6.563963    2.460094   19.878805    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033609    4.575047   19.659037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198473    4.441993   18.584400    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762217    4.010039   19.608615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400868    4.937833   18.517925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.815893    1.488205   20.281330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.732253    3.071447   20.311572    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355518    6.187465   19.669481    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353573    7.079338   18.559596    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096946    6.819478   20.100549    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037697    9.016193   19.668295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197721    8.952824   18.578090    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794489    8.473129   19.697781    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396071    9.313583   18.518435    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665949    5.882772   20.061885    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595375    7.607516   20.071119    ( 0.0000,  0.0000,  0.0000)
  66 O      7.492118    2.613539   19.371893    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045866    4.507560   19.582007    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347185    0.400203   19.532314    ( 0.0000,  0.0000,  0.0000)
  69 O      5.290789    2.299639   20.632352    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483546    7.026280   19.565854    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048458    8.915716   19.579048    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332005    4.850401   19.527011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098542    6.754061   20.449968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:09  -5.57   +inf  -269.541830    3             
iter:   2  20:47:14  -6.14  -4.02  -269.541665    2             
iter:   3  20:48:18  -7.08  -4.08  -269.541580    2             
iter:   4  20:49:23  -7.00  -4.49  -269.541580    3             
iter:   5  20:50:28  -7.37  -4.61  -269.541599    2             
iter:   6  20:51:33  -7.67  -4.80  -269.541603    2             

Converged after 6 iterations.

Dipole moment: (46.325212, -6.612697, 0.448696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.894862
Potential:     +462.905730
External:        +0.000000
XC:            -125.254372
Entropy (-ST):   -0.522967
Local:          +10.963384
--------------------------
Free energy:   -269.803087
Extrapolated:  -269.541603

Fermi level: -1.95408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23744    0.23612
  0   296     -2.20000    0.23031
  0   297     -2.04819    0.17983
  0   298     -1.68301    0.01559

  1   295     -2.28069    0.24081
  1   296     -2.25310    0.23803
  1   297     -2.15284    0.21987
  1   298     -2.05045    0.18096



Forces in eV/Ang:
  0 Cu    0.00265   -0.00599    0.03094
  1 Cu    0.00342   -0.00073    0.04829
  2 Cu    0.00385    0.00173    0.04755
  3 Cu   -0.00224    0.00096    0.04667
  4 Cu    0.01145   -0.01247   -0.02603
  5 Cu    0.00147    0.00188   -0.00868
  6 Cu   -0.01663   -0.02188   -0.03172
  7 Cu    0.00049   -0.01599   -0.02072
  8 Cu    0.00052   -0.00006   -0.00138
  9 Cu    0.00079    0.00008   -0.00096
 10 Cu    0.00002    0.00026   -0.00088
 11 Cu   -0.00054    0.00027   -0.00071
 12 Cu   -0.00028   -0.00002    0.00180
 13 Cu   -0.00090   -0.00118    0.00344
 14 Cu    0.00030   -0.00061    0.00169
 15 Cu    0.00160   -0.00068    0.00264
 16 Cu   -0.00342    0.00121    0.05244
 17 Cu    0.00157   -0.00039    0.03696
 18 Cu    0.00188    0.00878    0.03178
 19 Cu   -0.00933    0.00023    0.04780
 20 Cu   -0.00955   -0.03238   -0.01236
 21 Cu    0.00250   -0.01700   -0.00875
 22 Cu   -0.01234    0.00008   -0.04931
 23 Cu    0.00033   -0.00093   -0.00036
 24 Cu    0.00069   -0.00054   -0.00012
 25 Cu    0.00009   -0.00012   -0.00031
 26 Cu    0.00002   -0.00056   -0.00105
 27 Cu    0.00020    0.00043    0.00325
 28 Cu   -0.00026   -0.00056    0.00400
 29 Cu    0.00039    0.00059    0.00376
 30 Cu   -0.00459    0.00159    0.05240
 31 Cu   -0.00007   -0.00137    0.03963
 32 Cu   -0.00264   -0.00464   -0.04710
 33 Cu    0.00244   -0.01647   -0.06690
 34 Cu    0.00001   -0.00032   -0.00120
 35 Cu    0.00035    0.00035   -0.00118
 36 Cu    0.00105    0.00027    0.00160
 37 Cu    0.00002   -0.00169    0.00144
 38 Cu    0.00351    0.00282    0.04613
 39 Cu    0.00902   -0.00020    0.05115
 40 Cu   -0.00658   -0.00951   -0.04835
 41 Cu    0.01154   -0.01263   -0.04046
 42 Cu    0.00885   -0.00948   -0.03245
 43 Cu    0.00003   -0.00035   -0.00059
 44 Cu   -0.00017   -0.00014   -0.00032
 45 Cu    0.00099   -0.00006    0.00816
 46 Cu    0.00022    0.00037    0.00336
 47 Cu    0.00032   -0.00065    0.00410
 48 H     0.00603    0.00550   -0.00289
 49 H     0.00498    0.00628   -0.00240
 50 H     0.01121    0.00139    0.00136
 51 H    -0.00235   -0.00710    0.00353
 52 H     0.00223   -0.01182    0.00290
 53 H     0.00334    0.00378   -0.00027
 54 H     0.00389    0.00518    0.00233
 55 H     0.02353    0.01241    0.00761
 56 H    -0.00140    0.01307   -0.00240
 57 H     0.00015   -0.00117    0.00047
 58 H     0.00034    0.00034    0.00118
 59 H    -0.00174    0.00005   -0.00020
 60 H     0.00408    0.00165    0.00130
 61 H     0.00191    0.00309    0.00265
 62 H     0.00007   -0.00020    0.00203
 63 H     0.00266   -0.00250   -0.00153
 64 H    -0.00177   -0.00137    0.00013
 65 H    -0.00023   -0.00526   -0.00174
 66 O     0.00047   -0.00211   -0.01018
 67 O     0.00856    0.00783   -0.00097
 68 O     0.00219    0.00262   -0.00249
 69 O     0.00055   -0.03667    0.00467
 70 O    -0.00029   -0.00072   -0.00154
 71 O     0.00031   -0.00142   -0.00206
 72 O     0.00057    0.00216   -0.00110
 73 O     0.00037   -0.00378   -0.00036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155265    1.469301   14.198372    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445810    3.683296   14.187417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738658    1.467038   14.200148    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023783    3.683426   14.203018    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304607    4.398359   16.340255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018235    2.183808   16.329993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728617    4.416280   16.278167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450001    2.182865   16.298106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734335    5.918776   14.195048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020401    8.137363   14.196963    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301606    5.901457   14.205964    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583065    8.144120   14.187848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588667    6.638911   16.281926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297970    8.853443   16.312126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019914    6.634275   16.313476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304019    1.459456   14.202693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584621    3.686402   14.188252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163287    4.413831   16.271527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574922    2.198673   16.343727    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162888    5.914233   14.188303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447247    8.138314   14.185056    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727477    8.862136   16.280502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443251    6.637047   16.302186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157844    8.862567   16.269217    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336753    1.774597   19.524588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.284343    2.622705   17.968728    ( 0.0000,  0.0000,  0.0000)
  50 H      6.565224    2.460355   19.878608    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033940    4.573801   19.659306    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198701    4.439849   18.584868    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762731    4.010345   19.608339    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401718    4.938401   18.517997    ( 0.0000,  0.0000,  0.0000)
  55 H      4.819317    1.488140   20.282341    ( 0.0000,  0.0000,  0.0000)
  56 H      4.734015    3.071415   20.312465    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355764    6.187530   19.669612    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353596    7.079362   18.559789    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096866    6.819246   20.100430    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038068    9.016712   19.668603    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197988    8.953085   18.578217    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794607    8.473284   19.698048    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396319    9.313139   18.518255    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665898    5.882142   20.061631    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595299    7.606857   20.070765    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493001    2.613967   19.371021    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046212    4.507523   19.582169    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347312    0.400340   19.532175    ( 0.0000,  0.0000,  0.0000)
  69 O      5.293270    2.297893   20.632769    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483571    7.026201   19.566039    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048808    8.915876   19.579340    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332390    4.850713   19.526978    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098486    6.753688   20.449730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:38  -5.13   +inf  -269.543455    2             
iter:   2  20:56:43  -5.11  -3.54  -269.543285    2             
iter:   3  20:57:47  -5.98  -3.62  -269.541668    2             
iter:   4  20:58:52  -6.38  -4.32  -269.541744    2             
iter:   5  20:59:57  -6.72  -4.51  -269.541783    3             
iter:   6  21:01:01  -7.46  -4.37  -269.541719    2             

Converged after 6 iterations.

Dipole moment: (46.333805, -6.628638, 0.449305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.924051
Potential:     +462.931148
External:        +0.000000
XC:            -125.255223
Entropy (-ST):   -0.522924
Local:          +10.967869
--------------------------
Free energy:   -269.803181
Extrapolated:  -269.541719

Fermi level: -1.95409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23750    0.23612
  0   296     -2.20006    0.23032
  0   297     -2.04821    0.17983
  0   298     -1.68306    0.01559

  1   295     -2.28086    0.24083
  1   296     -2.25311    0.23803
  1   297     -2.15265    0.21982
  1   298     -2.05053    0.18100



Forces in eV/Ang:
  0 Cu    0.00266   -0.00589    0.02901
  1 Cu    0.00346   -0.00074    0.04621
  2 Cu    0.00385    0.00177    0.04550
  3 Cu   -0.00224    0.00096    0.04447
  4 Cu    0.01158   -0.01250   -0.02759
  5 Cu    0.00174    0.00164   -0.01015
  6 Cu   -0.01663   -0.02181   -0.03321
  7 Cu    0.00034   -0.01617   -0.02207
  8 Cu    0.00051   -0.00031   -0.00003
  9 Cu    0.00037    0.00013   -0.00026
 10 Cu   -0.00000   -0.00078    0.00050
 11 Cu   -0.00015    0.00018    0.00001
 12 Cu   -0.00020   -0.00005    0.00371
 13 Cu   -0.00139   -0.00113    0.00449
 14 Cu    0.00051   -0.00074    0.00455
 15 Cu    0.00144   -0.00152    0.00496
 16 Cu   -0.00335    0.00111    0.05047
 17 Cu    0.00157   -0.00047    0.03503
 18 Cu    0.00188    0.00866    0.02983
 19 Cu   -0.00928    0.00021    0.04597
 20 Cu   -0.00972   -0.03249   -0.01366
 21 Cu    0.00258   -0.01693   -0.01013
 22 Cu   -0.01234    0.00011   -0.05079
 23 Cu    0.00018    0.00000    0.00075
 24 Cu   -0.00015   -0.00033    0.00131
 25 Cu   -0.00007    0.00004    0.00050
 26 Cu    0.00023   -0.00019    0.00019
 27 Cu    0.00030    0.00052    0.00541
 28 Cu   -0.00074   -0.00078    0.00506
 29 Cu   -0.00008    0.00123    0.00572
 30 Cu   -0.00460    0.00167    0.05043
 31 Cu   -0.00011   -0.00131    0.03755
 32 Cu   -0.00269   -0.00465   -0.04868
 33 Cu    0.00241   -0.01632   -0.06852
 34 Cu   -0.00008   -0.00032   -0.00008
 35 Cu    0.00024    0.00020   -0.00035
 36 Cu    0.00042    0.00003    0.00375
 37 Cu    0.00037   -0.00137    0.00205
 38 Cu    0.00344    0.00275    0.04420
 39 Cu    0.00896   -0.00023    0.04932
 40 Cu   -0.00635   -0.00964   -0.04965
 41 Cu    0.01152   -0.01266   -0.04156
 42 Cu    0.00883   -0.00929   -0.03388
 43 Cu    0.00019   -0.00008    0.00032
 44 Cu    0.00039   -0.00002    0.00136
 45 Cu    0.00030   -0.00035    0.00977
 46 Cu    0.00039    0.00158    0.00573
 47 Cu    0.00130   -0.00058    0.00680
 48 H     0.00846    0.00307   -0.00416
 49 H     0.00514    0.00652    0.00000
 50 H     0.01262   -0.00061    0.00039
 51 H    -0.00506   -0.00563    0.00435
 52 H     0.00419   -0.01295   -0.00404
 53 H     0.00169    0.00176   -0.00117
 54 H     0.00448    0.00578    0.00093
 55 H    -0.01194   -0.04888   -0.01909
 56 H     0.02931   -0.03232    0.01506
 57 H    -0.00011   -0.00066    0.00032
 58 H     0.00087    0.00025    0.00176
 59 H    -0.00067   -0.00042   -0.00036
 60 H     0.00782    0.00123    0.00115
 61 H     0.00071    0.00305    0.01015
 62 H     0.00172    0.00251    0.00140
 63 H     0.00323   -0.00324    0.00002
 64 H     0.00022    0.00272    0.00094
 65 H    -0.00206   -0.00140   -0.00250
 66 O    -0.00089    0.00720   -0.00865
 67 O     0.01212   -0.01544    0.00985
 68 O     0.00160   -0.00182   -0.00215
 69 O     0.00873    0.07407    0.00891
 70 O     0.00074    0.00063   -0.00297
 71 O    -0.00336   -0.00428   -0.01076
 72 O     0.00692    0.00271    0.00158
 73 O    -0.00090   -0.00916   -0.00049

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155353    1.469258   14.198237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445890    3.683291   14.187352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738696    1.467016   14.200102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023802    3.683415   14.202986    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304641    4.398293   16.340450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018182    2.183688   16.330234    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728711    4.416238   16.278414    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450188    2.182757   16.298274    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734389    5.918707   14.194986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020428    8.137306   14.196928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301642    5.901416   14.205944    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583085    8.144062   14.187765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588731    6.638912   16.282170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297966    8.853342   16.312326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019964    6.634247   16.313725    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304005    1.459403   14.202581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584661    3.686429   14.188120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163408    4.413830   16.271633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574991    2.198495   16.343485    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162916    5.914209   14.188249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447300    8.138283   14.185005    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727563    8.862069   16.280990    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443346    6.637050   16.302399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157950    8.862452   16.269419    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338157    1.775419   19.523840    ( 0.0000,  0.0000,  0.0000)
  49 H      7.285390    2.623829   17.968094    ( 0.0000,  0.0000,  0.0000)
  50 H      6.566950    2.460616   19.878436    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034107    4.572369   19.659716    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199063    4.437274   18.585211    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763296    4.010703   19.608029    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402715    4.939155   18.518103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.822369    1.486504   20.282754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736717    3.070340   20.313858    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356011    6.187570   19.669756    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353648    7.079393   18.560043    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096760    6.818998   20.100303    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038688    9.017271   19.668950    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198280    8.953445   18.578673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794785    8.473518   19.698365    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396669    9.312589   18.518078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665852    5.881593   20.061408    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595155    7.606150   20.070330    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493887    2.614655   19.369917    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046947    4.506998   19.582647    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347501    0.400411   19.531965    ( 0.0000,  0.0000,  0.0000)
  69 O      5.296021    2.298509   20.633495    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483621    7.026140   19.566131    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049050    8.915891   19.579287    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332998    4.851114   19.526994    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098399    6.753018   20.449476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:07  -5.07   +inf  -269.542277    3             
iter:   2  21:06:12  -5.92  -3.78  -269.542148    2             
iter:   3  21:07:17  -6.30  -4.05  -269.541884    2             
iter:   4  21:08:21  -5.95  -4.02  -269.541943    3             
iter:   5  21:09:26  -6.17  -4.35  -269.542122    3             
iter:   6  21:10:31  -6.84  -4.16  -269.541990    2             
iter:   7  21:11:36  -6.49  -4.34  -269.541850    3             
iter:   8  21:12:40  -7.43  -4.76  -269.541828    2             

Converged after 8 iterations.

Dipole moment: (46.342905, -6.635356, 0.451753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.786479
Potential:     +462.808590
External:        +0.000000
XC:            -125.265494
Entropy (-ST):   -0.523031
Local:          +10.963070
--------------------------
Free energy:   -269.803343
Extrapolated:  -269.541828

Fermi level: -1.95225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23564    0.23612
  0   296     -2.19844    0.23036
  0   297     -2.04662    0.17996
  0   298     -1.68084    0.01554

  1   295     -2.27891    0.24082
  1   296     -2.25133    0.23804
  1   297     -2.15092    0.21985
  1   298     -2.04843    0.18087



Forces in eV/Ang:
  0 Cu    0.00261   -0.00594    0.02920
  1 Cu    0.00328   -0.00051    0.04656
  2 Cu    0.00388    0.00166    0.04564
  3 Cu   -0.00209    0.00110    0.04489
  4 Cu    0.01158   -0.01240   -0.02839
  5 Cu    0.00183    0.00174   -0.01084
  6 Cu   -0.01682   -0.02174   -0.03409
  7 Cu    0.00026   -0.01617   -0.02275
  8 Cu    0.00053   -0.00066    0.00155
  9 Cu    0.00034   -0.00034    0.00131
 10 Cu    0.00007   -0.00104    0.00160
 11 Cu   -0.00015   -0.00024    0.00143
 12 Cu    0.00046   -0.00116   -0.00253
 13 Cu    0.00007   -0.00048   -0.00180
 14 Cu    0.00008   -0.00075    0.00064
 15 Cu    0.00026   -0.00042   -0.00177
 16 Cu   -0.00349    0.00135    0.05074
 17 Cu    0.00147   -0.00060    0.03508
 18 Cu    0.00194    0.00877    0.02990
 19 Cu   -0.00919   -0.00002    0.04605
 20 Cu   -0.00964   -0.03270   -0.01446
 21 Cu    0.00264   -0.01705   -0.01123
 22 Cu   -0.01243    0.00031   -0.05187
 23 Cu    0.00023    0.00032    0.00237
 24 Cu   -0.00008   -0.00012    0.00276
 25 Cu   -0.00010    0.00054    0.00203
 26 Cu    0.00019    0.00029    0.00212
 27 Cu    0.00022    0.00043   -0.00346
 28 Cu    0.00037   -0.00029   -0.00238
 29 Cu    0.00061    0.00055   -0.00235
 30 Cu   -0.00458    0.00145    0.05051
 31 Cu   -0.00009   -0.00117    0.03775
 32 Cu   -0.00262   -0.00472   -0.04955
 33 Cu    0.00269   -0.01631   -0.06948
 34 Cu   -0.00005   -0.00068    0.00156
 35 Cu    0.00026   -0.00016    0.00111
 36 Cu    0.00016   -0.00102   -0.00162
 37 Cu    0.00084   -0.00113   -0.00655
 38 Cu    0.00352    0.00292    0.04445
 39 Cu    0.00898   -0.00041    0.04946
 40 Cu   -0.00652   -0.00970   -0.05052
 41 Cu    0.01169   -0.01280   -0.04258
 42 Cu    0.00896   -0.00953   -0.03501
 43 Cu    0.00026    0.00038    0.00178
 44 Cu    0.00044    0.00017    0.00274
 45 Cu    0.00015   -0.00036   -0.00458
 46 Cu   -0.00004    0.00023   -0.00186
 47 Cu   -0.00004   -0.00030   -0.00295
 48 H     0.00474    0.00630   -0.00685
 49 H     0.00383    0.00577   -0.00056
 50 H     0.00523    0.00030    0.00228
 51 H     0.01346   -0.00298    0.00261
 52 H     0.00303   -0.00821    0.00425
 53 H     0.00176    0.00248   -0.00265
 54 H     0.00439    0.00512   -0.00125
 55 H     0.01258    0.00996    0.00277
 56 H    -0.00313    0.00441   -0.00222
 57 H    -0.00113    0.00046   -0.00040
 58 H     0.00058    0.00043   -0.00421
 59 H     0.00043   -0.00187   -0.00040
 60 H    -0.00294    0.00247    0.00171
 61 H     0.00369    0.00454   -0.00892
 62 H     0.00011    0.00199    0.00101
 63 H     0.00238   -0.00276   -0.00211
 64 H    -0.00115   -0.00280   -0.00227
 65 H     0.00069   -0.00416    0.00107
 66 O     0.01296   -0.00386    0.00666
 67 O    -0.01210   -0.00902   -0.00132
 68 O     0.00004    0.00198    0.00465
 69 O     0.00695   -0.02786    0.00236
 70 O     0.00076    0.00111    0.00685
 71 O     0.01112    0.00160    0.01696
 72 O     0.00757    0.00040    0.00546
 73 O    -0.00246    0.00582    0.00179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155465    1.469186   14.198164    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445986    3.683272   14.187341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738736    1.466951   14.200122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023813    3.683394   14.203012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304690    4.398186   16.340535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018130    2.183550   16.330403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728808    4.416166   16.278695    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450384    2.182630   16.298374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734452    5.918651   14.195024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020453    8.137245   14.197008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301673    5.901399   14.206006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583113    8.144014   14.187770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588803    6.638932   16.282276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297977    8.853231   16.312434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020038    6.634244   16.313882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303988    1.459322   14.202533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584712    3.686451   14.188033    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163534    4.413786   16.271677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575095    2.198270   16.342965    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162956    5.914201   14.188268    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447371    8.138260   14.185069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727656    8.861988   16.281296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443440    6.637062   16.302540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158055    8.862326   16.269505    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339769    1.776492   19.522780    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286637    2.625167   17.967557    ( 0.0000,  0.0000,  0.0000)
  50 H      6.568866    2.460877   19.878343    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034835    4.570798   19.660237    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199556    4.434335   18.585732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763945    4.011172   19.607602    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403906    4.940131   18.518155    ( 0.0000,  0.0000,  0.0000)
  55 H      4.825983    1.485264   20.283278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.739329    3.069441   20.315164    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356211    6.187633   19.669883    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353723    7.079444   18.560123    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096673    6.818671   20.100155    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039197    9.017941   19.669371    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198727    8.953997   18.578762    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794965    8.473838   19.698725    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397123    9.311917   18.517809    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665759    5.880924   20.061087    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595039    7.605263   20.069934    ( 0.0000,  0.0000,  0.0000)
  66 O      7.495295    2.615168   19.369032    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047192    4.506088   19.583077    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347685    0.400572   19.531945    ( 0.0000,  0.0000,  0.0000)
  69 O      5.299110    2.297983   20.634309    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483702    7.026126   19.566506    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049756    8.915980   19.579935    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333926    4.851535   19.527236    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098210    6.752582   20.449292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:21  -5.28   +inf  -269.542221    3             
iter:   2  21:17:26  -6.34  -4.05  -269.542048    2             
iter:   3  21:18:31  -6.92  -4.13  -269.542014    2             
iter:   4  21:19:35  -6.23  -4.26  -269.541932    3             
iter:   5  21:20:40  -7.15  -4.40  -269.541934    2             
iter:   6  21:21:45  -6.80  -4.58  -269.541943    2             
iter:   7  21:22:49  -7.12  -4.75  -269.541950    2             
iter:   8  21:23:54  -8.13  -4.81  -269.541947    2             

Converged after 8 iterations.

Dipole moment: (46.352979, -6.650639, 0.451074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.117489
Potential:     +463.100016
External:        +0.000000
XC:            -125.223403
Entropy (-ST):   -0.522977
Local:          +10.960417
--------------------------
Free energy:   -269.803436
Extrapolated:  -269.541947

Fermi level: -1.95303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23646    0.23613
  0   296     -2.19937    0.23038
  0   297     -2.04748    0.18000
  0   298     -1.68167    0.01554

  1   295     -2.27976    0.24082
  1   296     -2.25213    0.23804
  1   297     -2.15170    0.21985
  1   298     -2.04932    0.18092



Forces in eV/Ang:
  0 Cu    0.00264   -0.00605    0.02771
  1 Cu    0.00352   -0.00086    0.04470
  2 Cu    0.00398    0.00174    0.04412
  3 Cu   -0.00227    0.00081    0.04296
  4 Cu    0.01178   -0.01293   -0.02670
  5 Cu    0.00195    0.00102   -0.00926
  6 Cu   -0.01652   -0.02220   -0.03217
  7 Cu    0.00029   -0.01672   -0.02100
  8 Cu    0.00009   -0.00029    0.00289
  9 Cu   -0.00053   -0.00015    0.00363
 10 Cu   -0.00011   -0.00115    0.00211
 11 Cu    0.00066   -0.00032    0.00327
 12 Cu    0.00224   -0.00265   -0.00172
 13 Cu    0.00184    0.00141   -0.00191
 14 Cu   -0.00025   -0.00132   -0.00197
 15 Cu   -0.00223    0.00125   -0.00205
 16 Cu   -0.00338    0.00122    0.04883
 17 Cu    0.00156   -0.00043    0.03345
 18 Cu    0.00191    0.00891    0.02800
 19 Cu   -0.00940    0.00030    0.04440
 20 Cu   -0.00989   -0.03227   -0.01260
 21 Cu    0.00276   -0.01661   -0.00929
 22 Cu   -0.01234    0.00044   -0.04992
 23 Cu   -0.00022    0.00024    0.00375
 24 Cu   -0.00039   -0.00003    0.00233
 25 Cu    0.00025   -0.00005    0.00313
 26 Cu    0.00063    0.00044    0.00253
 27 Cu    0.00064   -0.00174   -0.00184
 28 Cu    0.00171    0.00099   -0.00225
 29 Cu    0.00109   -0.00141   -0.00306
 30 Cu   -0.00472    0.00166    0.04899
 31 Cu   -0.00014   -0.00139    0.03605
 32 Cu   -0.00267   -0.00479   -0.04760
 33 Cu    0.00233   -0.01666   -0.06759
 34 Cu    0.00054    0.00005    0.00266
 35 Cu    0.00035   -0.00049    0.00390
 36 Cu   -0.00131   -0.00231   -0.00038
 37 Cu    0.00108    0.00213   -0.00375
 38 Cu    0.00344    0.00289    0.04250
 39 Cu    0.00909   -0.00012    0.04774
 40 Cu   -0.00602   -0.00936   -0.04853
 41 Cu    0.01153   -0.01239   -0.04057
 42 Cu    0.00885   -0.00886   -0.03318
 43 Cu    0.00033   -0.00012    0.00341
 44 Cu    0.00032    0.00002    0.00275
 45 Cu   -0.00013    0.00022   -0.00186
 46 Cu   -0.00108   -0.00172   -0.00282
 47 Cu   -0.00089    0.00125   -0.00240
 48 H     0.01059   -0.00514   -0.00570
 49 H     0.00355    0.00535    0.00164
 50 H     0.00269    0.00073    0.00275
 51 H    -0.00319    0.00086    0.00330
 52 H     0.00225   -0.00477    0.00812
 53 H     0.00234    0.00428   -0.00336
 54 H     0.00309    0.00402    0.00801
 55 H     0.01459    0.02611    0.00822
 56 H    -0.00945    0.00676   -0.00482
 57 H    -0.00048   -0.00020    0.00028
 58 H     0.00216   -0.00004    0.00586
 59 H    -0.00041   -0.00219    0.00067
 60 H     0.00475    0.00115    0.00188
 61 H     0.00125    0.00353    0.00891
 62 H    -0.00078    0.00049    0.00148
 63 H     0.00233   -0.00275    0.00670
 64 H     0.00146    0.00036   -0.00057
 65 H    -0.00123    0.00170    0.00107
 66 O     0.00299    0.01101   -0.00358
 67 O     0.01347   -0.01103   -0.00664
 68 O     0.00615    0.00135   -0.00830
 69 O    -0.00253   -0.04448   -0.00593
 70 O    -0.00241    0.00099   -0.00785
 71 O     0.00045    0.00296   -0.01051
 72 O     0.00003   -0.00039   -0.00674
 73 O    -0.00029   -0.00795   -0.00017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155581    1.469100   14.198228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446057    3.683246   14.187502    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738772    1.466830   14.200243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023857    3.683358   14.203193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304848    4.397948   16.340543    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018166    2.183476   16.330483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728895    4.416030   16.278882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450477    2.182562   16.298377    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734505    5.918606   14.195239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020459    8.137181   14.197199    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301716    5.901378   14.206218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583172    8.143987   14.187895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588907    6.638869   16.282295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298069    8.853164   16.312433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020166    6.634173   16.313894    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303996    1.459242   14.202611    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584780    3.686449   14.188130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163600    4.413632   16.271702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575251    2.198143   16.342265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163012    5.914187   14.188450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447458    8.138236   14.185264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861916   16.281516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443484    6.636993   16.302547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158119    8.862256   16.269476    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341900    1.777339   19.521450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288049    2.626788   17.967033    ( 0.0000,  0.0000,  0.0000)
  50 H      6.570949    2.461182   19.878387    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035418    4.569253   19.660921    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200159    4.431140   18.586643    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764709    4.011847   19.607013    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405253    4.941306   18.518589    ( 0.0000,  0.0000,  0.0000)
  55 H      4.830319    1.485251   20.284201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741512    3.068852   20.316258    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356391    6.187685   19.670026    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353902    7.079493   18.560483    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096565    6.818237   20.100039    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039934    9.018670   19.669886    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199238    8.954721   18.579276    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795112    8.474184   19.699160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397691    9.311110   18.517857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665734    5.880266   20.060737    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594864    7.604449   20.069585    ( 0.0000,  0.0000,  0.0000)
  66 O      7.496869    2.616220   19.367990    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048076    4.504650   19.583195    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348166    0.400795   19.531532    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302098    2.295340   20.634857    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483670    7.026158   19.566512    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050489    8.916206   19.580090    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334864    4.851942   19.527162    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098005    6.751765   20.449099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:50  -5.02   +inf  -269.542154    3             
iter:   2  21:26:55  -6.44  -4.14  -269.542042    2             
iter:   3  21:28:00  -6.20  -4.16  -269.541965    2             
iter:   4  21:29:04  -5.56  -4.15  -269.542243    3             
iter:   5  21:30:09  -6.00  -4.26  -269.541937    2             
iter:   6  21:31:14  -6.66  -4.64  -269.541928    2             
iter:   7  21:32:19  -7.49  -4.74  -269.541906    2             

Converged after 7 iterations.

Dipole moment: (46.360206, -6.682984, 0.453281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.019016
Potential:     +463.018951
External:        +0.000000
XC:            -125.247222
Entropy (-ST):   -0.522989
Local:          +10.966876
--------------------------
Free energy:   -269.803400
Extrapolated:  -269.541906

Fermi level: -1.95128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23466    0.23612
  0   296     -2.19761    0.23038
  0   297     -2.04568    0.17998
  0   298     -1.67989    0.01554

  1   295     -2.27806    0.24083
  1   296     -2.25029    0.23803
  1   297     -2.14996    0.21985
  1   298     -2.04762    0.18095



Forces in eV/Ang:
  0 Cu    0.00260   -0.00647    0.02810
  1 Cu    0.00337   -0.00111    0.04524
  2 Cu    0.00396    0.00126    0.04451
  3 Cu   -0.00213    0.00054    0.04365
  4 Cu    0.01173   -0.01220   -0.02612
  5 Cu    0.00189    0.00066   -0.00983
  6 Cu   -0.01668   -0.02153   -0.03206
  7 Cu    0.00034   -0.01711   -0.02139
  8 Cu    0.00028    0.00009   -0.00061
  9 Cu    0.00016    0.00089    0.00050
 10 Cu    0.00010   -0.00008   -0.00037
 11 Cu   -0.00009    0.00062    0.00037
 12 Cu    0.00112   -0.00066    0.00002
 13 Cu    0.00106    0.00155   -0.00185
 14 Cu   -0.00026    0.00021   -0.00182
 15 Cu   -0.00079    0.00140   -0.00132
 16 Cu   -0.00342    0.00178    0.04968
 17 Cu    0.00149   -0.00017    0.03428
 18 Cu    0.00194    0.00928    0.02884
 19 Cu   -0.00925    0.00049    0.04513
 20 Cu   -0.00969   -0.03290   -0.01256
 21 Cu    0.00277   -0.01629   -0.00864
 22 Cu   -0.01232    0.00109   -0.04933
 23 Cu   -0.00024   -0.00062    0.00101
 24 Cu   -0.00006   -0.00102   -0.00042
 25 Cu    0.00026   -0.00030    0.00006
 26 Cu    0.00036   -0.00091   -0.00047
 27 Cu    0.00042   -0.00206   -0.00134
 28 Cu    0.00122   -0.00013   -0.00113
 29 Cu    0.00067   -0.00202   -0.00064
 30 Cu   -0.00465    0.00112    0.04934
 31 Cu   -0.00013   -0.00166    0.03655
 32 Cu   -0.00256   -0.00536   -0.04828
 33 Cu    0.00268   -0.01601   -0.06749
 34 Cu    0.00005    0.00022   -0.00036
 35 Cu    0.00025    0.00084   -0.00030
 36 Cu   -0.00050   -0.00035   -0.00037
 37 Cu    0.00011    0.00205    0.00046
 38 Cu    0.00346    0.00342    0.04341
 39 Cu    0.00902    0.00013    0.04844
 40 Cu   -0.00616   -0.00996   -0.04850
 41 Cu    0.01160   -0.01316   -0.04079
 42 Cu    0.00894   -0.00866   -0.03246
 43 Cu    0.00028   -0.00040    0.00027
 44 Cu    0.00017   -0.00126   -0.00032
 45 Cu   -0.00029   -0.00086   -0.00267
 46 Cu   -0.00046   -0.00212   -0.00035
 47 Cu   -0.00063   -0.00048   -0.00169
 48 H     0.00356    0.00469   -0.00811
 49 H     0.00321    0.00498    0.00134
 50 H     0.00668   -0.00082   -0.00089
 51 H     0.00748    0.00076    0.00066
 52 H     0.00564   -0.00542   -0.01654
 53 H    -0.00087   -0.00192   -0.00357
 54 H     0.00478    0.00504   -0.00619
 55 H    -0.03909   -0.06125   -0.02994
 56 H     0.02633   -0.04582    0.01574
 57 H    -0.00222    0.00373   -0.00002
 58 H     0.00038    0.00092   -0.00759
 59 H    -0.00182   -0.00358    0.00091
 60 H     0.01042   -0.00055    0.00064
 61 H     0.00279    0.00259   -0.00257
 62 H     0.00349    0.00789   -0.00022
 63 H     0.00355   -0.00267   -0.01004
 64 H     0.00273   -0.00220   -0.00182
 65 H    -0.00123    0.00303    0.00146
 66 O     0.00238   -0.00199    0.00970
 67 O    -0.00245   -0.01506    0.02898
 68 O    -0.00266   -0.00663    0.01474
 69 O     0.01299    0.12802    0.01222
 70 O     0.00292   -0.00337    0.01026
 71 O    -0.01097   -0.00773    0.00228
 72 O     0.00476    0.00693    0.01221
 73 O    -0.00051   -0.00222   -0.00086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155584    1.469101   14.198222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446058    3.683254   14.187507    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738773    1.466830   14.200239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023856    3.683364   14.203197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304858    4.397942   16.340544    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018176    2.183491   16.330465    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728893    4.416032   16.278865    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450470    2.182575   16.298364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918600   14.195248    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020458    8.137171   14.197195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301719    5.901375   14.206218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583175    8.143978   14.187891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588911    6.638849   16.282282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298080    8.853163   16.312422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020172    6.634154   16.313887    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303997    1.459245   14.202607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584782    3.686457   14.188128    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163595    4.413629   16.271698    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575252    2.198163   16.342269    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163015    5.914183   14.188452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447460    8.138225   14.185261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727740    8.861907   16.281491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443480    6.636973   16.302544    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158113    8.862252   16.269460    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341934    1.777384   19.521373    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288079    2.626837   17.967042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571014    2.461175   19.878379    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035489    4.569260   19.660927    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200213    4.431089   18.586486    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764700    4.011829   19.606979    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405299    4.941353   18.518531    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829947    1.484670   20.283917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741762    3.068417   20.316408    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356370    6.187721   19.670026    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353906    7.079502   18.560411    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096548    6.818203   20.100048    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040033    9.018665   19.669892    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199264    8.954745   18.579252    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795145    8.474259   19.699158    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397725    9.311085   18.517762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665760    5.880245   20.060720    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594852    7.604477   20.069599    ( 0.0000,  0.0000,  0.0000)
  66 O      7.496892    2.616201   19.368084    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048053    4.504507   19.583470    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348141    0.400731   19.531672    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302221    2.296556   20.634974    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483698    7.026126   19.566609    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050385    8.916133   19.580111    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334909    4.852008   19.527278    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098000    6.751744   20.449091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:32  -5.88   +inf  -269.542300    3             
iter:   2  21:38:37  -6.67  -4.19  -269.542108    2             
iter:   3  21:39:41  -6.98  -4.43  -269.542092    2             
iter:   4  21:40:46  -6.98  -4.45  -269.542045    2             
iter:   5  21:41:50  -7.02  -4.72  -269.542072    2             
iter:   6  21:42:55  -7.67  -4.99  -269.542060    2             

Converged after 6 iterations.

Dipole moment: (46.360425, -6.678648, 0.452336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.012354
Potential:     +463.018546
External:        +0.000000
XC:            -125.239723
Entropy (-ST):   -0.522968
Local:          +10.952955
--------------------------
Free energy:   -269.803544
Extrapolated:  -269.542060

Fermi level: -1.95181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23515    0.23611
  0   296     -2.19811    0.23038
  0   297     -2.04619    0.17997
  0   298     -1.68048    0.01555

  1   295     -2.27859    0.24083
  1   296     -2.25081    0.23803
  1   297     -2.15053    0.21986
  1   298     -2.04819    0.18097



Forces in eV/Ang:
  0 Cu    0.00263   -0.00601    0.02914
  1 Cu    0.00337   -0.00108    0.04623
  2 Cu    0.00397    0.00173    0.04549
  3 Cu   -0.00210    0.00053    0.04456
  4 Cu    0.01177   -0.01275   -0.02609
  5 Cu    0.00201    0.00106   -0.00956
  6 Cu   -0.01679   -0.02205   -0.03186
  7 Cu    0.00030   -0.01669   -0.02109
  8 Cu    0.00026   -0.00027   -0.00110
  9 Cu    0.00033   -0.00016   -0.00015
 10 Cu    0.00023   -0.00033   -0.00049
 11 Cu   -0.00001   -0.00038   -0.00010
 12 Cu    0.00039   -0.00127    0.00110
 13 Cu    0.00035    0.00055    0.00031
 14 Cu    0.00050   -0.00074    0.00258
 15 Cu   -0.00046    0.00045    0.00102
 16 Cu   -0.00348    0.00128    0.05055
 17 Cu    0.00148   -0.00013    0.03507
 18 Cu    0.00198    0.00881    0.02966
 19 Cu   -0.00930    0.00053    0.04596
 20 Cu   -0.00976   -0.03244   -0.01238
 21 Cu    0.00273   -0.01671   -0.00862
 22 Cu   -0.01238    0.00071   -0.04936
 23 Cu    0.00000   -0.00046    0.00075
 24 Cu    0.00004   -0.00015   -0.00033
 25 Cu    0.00011   -0.00012   -0.00032
 26 Cu    0.00026    0.00018   -0.00050
 27 Cu    0.00012   -0.00078    0.00101
 28 Cu    0.00043   -0.00011    0.00073
 29 Cu    0.00057   -0.00103    0.00065
 30 Cu   -0.00470    0.00157    0.05034
 31 Cu   -0.00016   -0.00171    0.03753
 32 Cu   -0.00262   -0.00498   -0.04787
 33 Cu    0.00277   -0.01653   -0.06730
 34 Cu    0.00011   -0.00007   -0.00053
 35 Cu    0.00015   -0.00024   -0.00097
 36 Cu    0.00005   -0.00111    0.00229
 37 Cu    0.00102    0.00174    0.00088
 38 Cu    0.00347    0.00293    0.04423
 39 Cu    0.00908    0.00015    0.04928
 40 Cu   -0.00612   -0.00947   -0.04833
 41 Cu    0.01165   -0.01265   -0.04047
 42 Cu    0.00905   -0.00909   -0.03248
 43 Cu    0.00036   -0.00019   -0.00032
 44 Cu    0.00031   -0.00027   -0.00039
 45 Cu    0.00038   -0.00027   -0.00097
 46 Cu    0.00005   -0.00152    0.00088
 47 Cu   -0.00011    0.00006    0.00070
 48 H     0.00204    0.00150   -0.00572
 49 H     0.00257    0.00429    0.00259
 50 H     0.00106   -0.00102    0.00097
 51 H     0.00447    0.00257   -0.00043
 52 H     0.00157    0.00044   -0.00119
 53 H     0.00022   -0.00009   -0.00328
 54 H     0.00272    0.00277    0.00028
 55 H    -0.01179   -0.00426   -0.00641
 56 H    -0.00384   -0.00765   -0.00133
 57 H    -0.00085    0.00148    0.00009
 58 H     0.00095    0.00066   -0.00158
 59 H    -0.00110   -0.00253    0.00080
 60 H     0.00196   -0.00002    0.00098
 61 H     0.00236    0.00245   -0.00176
 62 H     0.00009    0.00271    0.00048
 63 H     0.00205   -0.00168   -0.00165
 64 H     0.00258   -0.00197   -0.00154
 65 H     0.00062    0.00245    0.00294
 66 O     0.00682    0.00017    0.00292
 67 O     0.00027   -0.01381    0.00288
 68 O     0.00201   -0.00148    0.00238
 69 O     0.01125    0.00711    0.00068
 70 O    -0.00146    0.00061    0.00002
 71 O     0.00486    0.00270    0.00220
 72 O     0.00354    0.00308    0.00224
 73 O    -0.00027    0.00244   -0.00226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155589    1.469099   14.198204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446064    3.683260   14.187509    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738777    1.466825   14.200230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023856    3.683364   14.203199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304874    4.397918   16.340560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018190    2.183510   16.330454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.416025   16.278880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450459    2.182592   16.298364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734501    5.918589   14.195266    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020458    8.137160   14.197187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301722    5.901370   14.206216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583181    8.143973   14.187880    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588916    6.638821   16.282282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298096    8.853159   16.312420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020185    6.634123   16.313889    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303999    1.459246   14.202597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584786    3.686461   14.188113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163593    4.413612   16.271722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575266    2.198201   16.342286    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163022    5.914178   14.188451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447465    8.138210   14.185253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861896   16.281455    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443477    6.636936   16.302551    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862247   16.269452    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341990    1.777449   19.521241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288127    2.626945   17.967040    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571099    2.461160   19.878387    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035606    4.569300   19.660927    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200280    4.431048   18.586331    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764693    4.011809   19.606910    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405372    4.941430   18.518483    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829462    1.484093   20.283584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741934    3.067929   20.316529    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356341    6.187769   19.670027    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353921    7.079517   18.560328    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096518    6.818141   20.100067    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040145    9.018659   19.669909    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199317    8.954797   18.579209    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795178    8.474359   19.699162    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397779    9.311042   18.517657    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665815    5.880201   20.060686    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594849    7.604534   20.069648    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497004    2.616194   19.368219    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048034    4.504210   19.583753    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348146    0.400654   19.531827    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302461    2.297737   20.635093    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483705    7.026104   19.566697    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050350    8.916097   19.580157    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334993    4.852105   19.527410    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097992    6.751755   20.449056    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:53  -5.88   +inf  -269.542131    3             
iter:   2  21:47:58  -6.22  -4.07  -269.542134    2             
iter:   3  21:49:02  -6.96  -4.12  -269.541980    2             
iter:   4  21:50:07  -6.50  -4.52  -269.541990    3             
iter:   5  21:51:12  -7.16  -4.61  -269.542012    2             
iter:   6  21:52:16  -7.30  -4.76  -269.541990    2             
iter:   7  21:53:21  -7.28  -4.91  -269.541957    2             
iter:   8  21:54:26  -8.06  -5.08  -269.541958    2             

Converged after 8 iterations.

Dipole moment: (46.360670, -6.679169, 0.452446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.997957
Potential:     +462.997899
External:        +0.000000
XC:            -125.233421
Entropy (-ST):   -0.523024
Local:          +10.953033
--------------------------
Free energy:   -269.803470
Extrapolated:  -269.541958

Fermi level: -1.95189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23524    0.23611
  0   296     -2.19822    0.23038
  0   297     -2.04631    0.17999
  0   298     -1.68043    0.01553

  1   295     -2.27864    0.24082
  1   296     -2.25089    0.23803
  1   297     -2.15059    0.21986
  1   298     -2.04817    0.18092



Forces in eV/Ang:
  0 Cu    0.00256   -0.00598    0.02878
  1 Cu    0.00335   -0.00085    0.04614
  2 Cu    0.00392    0.00167    0.04526
  3 Cu   -0.00219    0.00082    0.04448
  4 Cu    0.01163   -0.01269   -0.02712
  5 Cu    0.00185    0.00131   -0.01025
  6 Cu   -0.01662   -0.02203   -0.03292
  7 Cu    0.00035   -0.01653   -0.02189
  8 Cu    0.00022   -0.00027    0.00013
  9 Cu   -0.00016   -0.00068    0.00057
 10 Cu    0.00004   -0.00042    0.00036
 11 Cu    0.00030   -0.00065    0.00050
 12 Cu    0.00157   -0.00167   -0.00145
 13 Cu    0.00069    0.00011   -0.00280
 14 Cu    0.00003   -0.00106   -0.00183
 15 Cu   -0.00108   -0.00009   -0.00185
 16 Cu   -0.00341    0.00137    0.05023
 17 Cu    0.00153   -0.00038    0.03465
 18 Cu    0.00188    0.00887    0.02942
 19 Cu   -0.00920    0.00026    0.04555
 20 Cu   -0.00959   -0.03246   -0.01339
 21 Cu    0.00272   -0.01689   -0.00986
 22 Cu   -0.01227    0.00052   -0.05068
 23 Cu    0.00003   -0.00001    0.00124
 24 Cu    0.00021    0.00008    0.00077
 25 Cu    0.00020   -0.00000    0.00065
 26 Cu    0.00026    0.00053    0.00071
 27 Cu    0.00026   -0.00036   -0.00182
 28 Cu    0.00067   -0.00037   -0.00240
 29 Cu    0.00101   -0.00011   -0.00258
 30 Cu   -0.00458    0.00150    0.05009
 31 Cu   -0.00006   -0.00147    0.03738
 32 Cu   -0.00250   -0.00477   -0.04868
 33 Cu    0.00274   -0.01655   -0.06839
 34 Cu    0.00033   -0.00023    0.00036
 35 Cu    0.00032   -0.00055    0.00014
 36 Cu   -0.00075   -0.00169   -0.00048
 37 Cu    0.00138    0.00194   -0.00161
 38 Cu    0.00350    0.00297    0.04400
 39 Cu    0.00893   -0.00015    0.04893
 40 Cu   -0.00624   -0.00948   -0.04939
 41 Cu    0.01161   -0.01269   -0.04156
 42 Cu    0.00896   -0.00933   -0.03376
 43 Cu    0.00024   -0.00012    0.00062
 44 Cu    0.00011    0.00001    0.00075
 45 Cu    0.00005   -0.00031   -0.00364
 46 Cu   -0.00053   -0.00056   -0.00197
 47 Cu   -0.00004    0.00006   -0.00203
 48 H     0.00422   -0.00151   -0.00466
 49 H     0.00273    0.00447    0.00175
 50 H    -0.00122    0.00174    0.00276
 51 H    -0.00016    0.00262    0.00089
 52 H    -0.00026    0.00116    0.01336
 53 H     0.00240    0.00319   -0.00275
 54 H     0.00251    0.00273    0.00602
 55 H     0.02272    0.05292    0.01936
 56 H    -0.02755    0.03042   -0.01484
 57 H     0.00083   -0.00093    0.00068
 58 H     0.00167    0.00039    0.00409
 59 H    -0.00015   -0.00215    0.00059
 60 H    -0.00402    0.00040    0.00142
 61 H     0.00176    0.00229    0.00044
 62 H    -0.00321   -0.00282    0.00190
 63 H     0.00173   -0.00177    0.00675
 64 H     0.00187   -0.00232   -0.00088
 65 H     0.00148    0.00017    0.00330
 66 O     0.00729    0.00405    0.00334
 67 O     0.00549   -0.01161   -0.01356
 68 O     0.00694    0.00395   -0.00753
 69 O     0.00068   -0.09123   -0.01154
 70 O    -0.00356    0.00295   -0.00581
 71 O     0.01084    0.00521    0.00018
 72 O     0.00012   -0.00092   -0.00401
 73 O    -0.00153    0.00149   -0.00194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469098   14.198204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683258   14.187510    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738777    1.466824   14.200231    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023857    3.683363   14.203200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304878    4.397914   16.340557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018192    2.183510   16.330447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.416022   16.278876    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450456    2.182592   16.298359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734501    5.918589   14.195269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020459    8.137161   14.197189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301723    5.901370   14.206217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583182    8.143974   14.187882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588916    6.638821   16.282277    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298098    8.853158   16.312414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020188    6.634123   16.313883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304000    1.459245   14.202598    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584787    3.686460   14.188113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163591    4.413608   16.271721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575269    2.198206   16.342283    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163022    5.914177   14.188452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447465    8.138210   14.185254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861895   16.281446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443475    6.636935   16.302546    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862248   16.269448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342000    1.777445   19.521230    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288133    2.626955   17.967045    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571096    2.461164   19.878394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035606    4.569306   19.660929    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200279    4.431051   18.586363    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764699    4.011816   19.606903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405378    4.941436   18.518497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829516    1.484219   20.283630    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741869    3.068001   20.316493    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356343    6.187767   19.670029    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353925    7.079518   18.560337    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096518    6.818136   20.100069    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040136    9.018660   19.669912    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199321    8.954803   18.579210    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795170    8.474352   19.699167    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397783    9.311038   18.517673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665819    5.880196   20.060684    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594852    7.604534   20.069656    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497021    2.616204   19.368227    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048047    4.504183   19.583720    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348162    0.400664   19.531809    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302463    2.297520   20.635065    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483697    7.026111   19.566683    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050376    8.916110   19.580158    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334993    4.852103   19.527400    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097989    6.751758   20.449051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:09  -5.89   +inf  -269.542800    2             
iter:   2  21:57:13  -5.69  -3.83  -269.542405    2             
iter:   3  21:58:18  -6.49  -3.97  -269.542081    2             
iter:   4  21:59:23  -7.48  -4.70  -269.542047    2             

Converged after 4 iterations.

Dipole moment: (46.360324, -6.679553, 0.450557) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.239777
Potential:     +463.213971
External:        +0.000000
XC:            -125.211029
Entropy (-ST):   -0.522925
Local:          +10.956250
--------------------------
Free energy:   -269.803509
Extrapolated:  -269.542047

Fermi level: -1.95286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23624    0.23612
  0   296     -2.19915    0.23037
  0   297     -2.04721    0.17995
  0   298     -1.68162    0.01556

  1   295     -2.27969    0.24083
  1   296     -2.25188    0.23803
  1   297     -2.15166    0.21988
  1   298     -2.04930    0.18100



Forces in eV/Ang:
  0 Cu    0.00267   -0.00603    0.03002
  1 Cu    0.00336   -0.00064    0.04699
  2 Cu    0.00402    0.00177    0.04634
  3 Cu   -0.00206    0.00098    0.04530
  4 Cu    0.01183   -0.01268   -0.02591
  5 Cu    0.00204    0.00116   -0.00900
  6 Cu   -0.01671   -0.02199   -0.03147
  7 Cu    0.00032   -0.01659   -0.02044
  8 Cu    0.00006   -0.00024    0.00115
  9 Cu    0.00018   -0.00047    0.00180
 10 Cu    0.00009   -0.00061    0.00152
 11 Cu    0.00014   -0.00050    0.00159
 12 Cu    0.00128   -0.00110    0.00237
 13 Cu    0.00016    0.00020    0.00093
 14 Cu    0.00005   -0.00116    0.00249
 15 Cu   -0.00113    0.00016    0.00255
 16 Cu   -0.00352    0.00128    0.05117
 17 Cu    0.00146   -0.00062    0.03578
 18 Cu    0.00200    0.00884    0.03030
 19 Cu   -0.00941    0.00012    0.04668
 20 Cu   -0.00989   -0.03254   -0.01191
 21 Cu    0.00275   -0.01677   -0.00841
 22 Cu   -0.01245    0.00046   -0.04920
 23 Cu    0.00011   -0.00018    0.00240
 24 Cu    0.00002   -0.00008    0.00174
 25 Cu    0.00011    0.00014    0.00152
 26 Cu    0.00022    0.00015    0.00159
 27 Cu    0.00018   -0.00055    0.00321
 28 Cu    0.00060   -0.00039    0.00166
 29 Cu    0.00078   -0.00011    0.00178
 30 Cu   -0.00477    0.00162    0.05124
 31 Cu   -0.00019   -0.00124    0.03833
 32 Cu   -0.00266   -0.00474   -0.04701
 33 Cu    0.00264   -0.01649   -0.06685
 34 Cu    0.00041   -0.00005    0.00139
 35 Cu    0.00018   -0.00075    0.00131
 36 Cu   -0.00041   -0.00163    0.00384
 37 Cu    0.00171    0.00183    0.00312
 38 Cu    0.00350    0.00294    0.04481
 39 Cu    0.00921   -0.00028    0.04990
 40 Cu   -0.00600   -0.00955   -0.04786
 41 Cu    0.01167   -0.01279   -0.03994
 42 Cu    0.00911   -0.00914   -0.03232
 43 Cu    0.00023   -0.00005    0.00164
 44 Cu    0.00035   -0.00004    0.00182
 45 Cu    0.00001   -0.00051    0.00183
 46 Cu   -0.00026   -0.00039    0.00239
 47 Cu    0.00018    0.00021    0.00293
 48 H     0.00403   -0.00121   -0.00464
 49 H     0.00297    0.00449    0.00353
 50 H    -0.00125    0.00123    0.00255
 51 H     0.00007    0.00253    0.00061
 52 H     0.00018    0.00106    0.01185
 53 H     0.00222    0.00295   -0.00269
 54 H     0.00238    0.00273    0.00607
 55 H     0.01939    0.04390    0.01686
 56 H    -0.02353    0.02360   -0.01310
 57 H     0.00061   -0.00067    0.00046
 58 H     0.00157    0.00043    0.00401
 59 H    -0.00016   -0.00193    0.00054
 60 H    -0.00290    0.00022    0.00108
 61 H     0.00160    0.00209    0.00117
 62 H    -0.00258   -0.00206    0.00151
 63 H     0.00190   -0.00158    0.00650
 64 H     0.00179   -0.00213   -0.00086
 65 H     0.00142    0.00033    0.00312
 66 O     0.00517    0.00578   -0.00644
 67 O     0.00849   -0.01458   -0.01726
 68 O     0.00846    0.00478   -0.01194
 69 O    -0.00051   -0.10596   -0.01297
 70 O    -0.00387    0.00356   -0.00959
 71 O     0.00987    0.00147   -0.00552
 72 O     0.00023   -0.00089   -0.00725
 73 O    -0.00189    0.00071   -0.00204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469097   14.198208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683256   14.187516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738778    1.466821   14.200235    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023858    3.683360   14.203205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304885    4.397907   16.340561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018194    2.183511   16.330444    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.416017   16.278878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450452    2.182592   16.298362    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734501    5.918589   14.195278    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020459    8.137161   14.197195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301724    5.901370   14.206223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583183    8.143976   14.187887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588917    6.638818   16.282281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298101    8.853156   16.312413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020192    6.634122   16.313882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304002    1.459244   14.202603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584788    3.686457   14.188116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163589    4.413600   16.271729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575276    2.198215   16.342288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163023    5.914177   14.188458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447467    8.138210   14.185261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861893   16.281442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443474    6.636933   16.302548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862248   16.269450    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342020    1.777441   19.521211    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288143    2.626981   17.967041    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571096    2.461173   19.878408    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035605    4.569319   19.660933    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200279    4.431056   18.586422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764709    4.011830   19.606891    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405389    4.941449   18.518526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829614    1.484447   20.283717    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741747    3.068128   20.316428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356347    6.187763   19.670032    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353933    7.079520   18.560357    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096517    6.818126   20.100072    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040119    9.018660   19.669918    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199329    8.954813   18.579214    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795157    8.474341   19.699175    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397792    9.311030   18.517705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665828    5.880185   20.060680    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594859    7.604536   20.069671    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497053    2.616231   19.368223    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048081    4.504121   19.583646    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348200    0.400684   19.531762    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302460    2.297048   20.635009    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483679    7.026127   19.566646    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050424    8.916124   19.580143    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334993    4.852098   19.527373    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097980    6.751763   20.449042    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:23  -5.35   +inf  -269.543964    3             
iter:   2  22:04:28  -5.08  -3.54  -269.543748    2             
iter:   3  22:05:33  -5.91  -3.67  -269.542027    2             
iter:   4  22:06:37  -6.21  -4.40  -269.542086    2             
iter:   5  22:07:42  -7.91  -4.95  -269.542074    2             

Converged after 5 iterations.

Dipole moment: (46.359990, -6.679922, 0.451659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.131116
Potential:     +463.117401
External:        +0.000000
XC:            -125.223985
Entropy (-ST):   -0.522955
Local:          +10.957104
--------------------------
Free energy:   -269.803551
Extrapolated:  -269.542074

Fermi level: -1.95216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23548    0.23611
  0   296     -2.19847    0.23038
  0   297     -2.04655    0.17997
  0   298     -1.68085    0.01555

  1   295     -2.27894    0.24083
  1   296     -2.25117    0.23803
  1   297     -2.15095    0.21988
  1   298     -2.04854    0.18097



Forces in eV/Ang:
  0 Cu    0.00268   -0.00603    0.02930
  1 Cu    0.00336   -0.00082    0.04641
  2 Cu    0.00404    0.00178    0.04563
  3 Cu   -0.00202    0.00078    0.04474
  4 Cu    0.01181   -0.01272   -0.02580
  5 Cu    0.00202    0.00112   -0.00898
  6 Cu   -0.01668   -0.02202   -0.03142
  7 Cu    0.00031   -0.01664   -0.02056
  8 Cu    0.00001   -0.00014    0.00096
  9 Cu   -0.00010   -0.00042    0.00152
 10 Cu    0.00001   -0.00044    0.00106
 11 Cu    0.00032   -0.00042    0.00131
 12 Cu    0.00155   -0.00141   -0.00034
 13 Cu    0.00056    0.00042   -0.00172
 14 Cu   -0.00010   -0.00108   -0.00086
 15 Cu   -0.00127    0.00034   -0.00043
 16 Cu   -0.00357    0.00126    0.05061
 17 Cu    0.00143   -0.00044    0.03519
 18 Cu    0.00203    0.00884    0.02973
 19 Cu   -0.00943    0.00028    0.04606
 20 Cu   -0.00987   -0.03251   -0.01190
 21 Cu    0.00275   -0.01675   -0.00836
 22 Cu   -0.01243    0.00049   -0.04900
 23 Cu    0.00001   -0.00019    0.00201
 24 Cu    0.00013   -0.00013    0.00125
 25 Cu    0.00028   -0.00007    0.00130
 26 Cu    0.00032    0.00016    0.00134
 27 Cu    0.00035   -0.00076   -0.00034
 28 Cu    0.00087   -0.00019   -0.00125
 29 Cu    0.00092   -0.00048   -0.00132
 30 Cu   -0.00481    0.00163    0.05053
 31 Cu   -0.00023   -0.00142    0.03765
 32 Cu   -0.00262   -0.00476   -0.04707
 33 Cu    0.00262   -0.01654   -0.06678
 34 Cu    0.00055    0.00003    0.00115
 35 Cu    0.00027   -0.00058    0.00119
 36 Cu   -0.00056   -0.00162    0.00081
 37 Cu    0.00151    0.00205    0.00031
 38 Cu    0.00351    0.00293    0.04426
 39 Cu    0.00925   -0.00009    0.04933
 40 Cu   -0.00602   -0.00953   -0.04783
 41 Cu    0.01167   -0.01275   -0.04009
 42 Cu    0.00908   -0.00913   -0.03221
 43 Cu    0.00015   -0.00019    0.00148
 44 Cu    0.00013   -0.00014    0.00143
 45 Cu   -0.00008   -0.00034   -0.00161
 46 Cu   -0.00054   -0.00081   -0.00069
 47 Cu   -0.00005    0.00024   -0.00049
 48 H     0.00375   -0.00073   -0.00477
 49 H     0.00294    0.00453    0.00243
 50 H    -0.00037    0.00049    0.00200
 51 H     0.00122    0.00220    0.00031
 52 H     0.00109    0.00046    0.00637
 53 H     0.00178    0.00218   -0.00282
 54 H     0.00248    0.00290    0.00377
 55 H     0.00807    0.02349    0.00811
 56 H    -0.01269    0.00845   -0.00717
 57 H     0.00010    0.00015    0.00018
 58 H     0.00124    0.00059    0.00159
 59 H    -0.00025   -0.00178    0.00040
 60 H    -0.00040   -0.00009    0.00066
 61 H     0.00171    0.00205    0.00052
 62 H    -0.00141   -0.00029    0.00100
 63 H     0.00213   -0.00153    0.00340
 64 H     0.00216   -0.00143   -0.00074
 65 H     0.00087    0.00136    0.00248
 66 O     0.00508    0.00562   -0.00101
 67 O     0.00681   -0.01501   -0.00908
 68 O     0.00657    0.00268   -0.00722
 69 O     0.00050   -0.06588   -0.00952
 70 O    -0.00267    0.00261   -0.00558
 71 O     0.00635    0.00044   -0.00381
 72 O     0.00106    0.00004   -0.00393
 73 O    -0.00147   -0.00088   -0.00163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469096   14.198214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683252   14.187526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738778    1.466818   14.200243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023860    3.683356   14.203214    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304897    4.397895   16.340564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018197    2.183512   16.330435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.416009   16.278877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450444    2.182593   16.298362    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734501    5.918587   14.195292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020460    8.137160   14.197204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301725    5.901370   14.206232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583185    8.143978   14.187896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588920    6.638814   16.282284    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298106    8.853153   16.312408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020199    6.634120   16.313877    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304005    1.459244   14.202610    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584790    3.686452   14.188123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163585    4.413588   16.271739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575288    2.198229   16.342295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163025    5.914176   14.188467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447468    8.138210   14.185270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861890   16.281434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443471    6.636928   16.302547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862249   16.269451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342049    1.777436   19.521180    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288158    2.627021   17.967037    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571097    2.461184   19.878428    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035608    4.569337   19.660937    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200282    4.431063   18.586496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764723    4.011848   19.606872    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405407    4.941469   18.518564    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829726    1.484725   20.283820    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741597    3.068267   20.316348    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356350    6.187759   19.670035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353943    7.079523   18.560380    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096515    6.818112   20.100076    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040102    9.018661   19.669925    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199341    8.954828   18.579220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795141    8.474329   19.699186    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397805    9.311018   18.517744    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665842    5.880171   20.060674    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594868    7.604541   20.069693    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497099    2.616274   19.368220    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048132    4.504019   19.583551    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348255    0.400710   19.531697    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302457    2.296419   20.634930    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483656    7.026148   19.566595    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050487    8.916137   19.580119    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334997    4.852094   19.527336    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097968    6.751765   20.449028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:39  -5.85   +inf  -269.542374    2             
iter:   2  22:11:44  -5.81  -3.91  -269.542407    2             
iter:   3  22:12:48  -6.66  -4.02  -269.542060    2             
iter:   4  22:13:53  -6.77  -4.78  -269.542075    2             
iter:   5  22:14:58  -7.20  -4.95  -269.542091    2             
iter:   6  22:16:02  -8.33  -5.12  -269.542086    2             

Converged after 6 iterations.

Dipole moment: (46.359415, -6.680221, 0.452355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.147432
Potential:     +463.134755
External:        +0.000000
XC:            -125.224783
Entropy (-ST):   -0.522961
Local:          +10.956855
--------------------------
Free energy:   -269.803567
Extrapolated:  -269.542086

Fermi level: -1.95197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23532    0.23612
  0   296     -2.19827    0.23038
  0   297     -2.04635    0.17997
  0   298     -1.68064    0.01555

  1   295     -2.27875    0.24083
  1   296     -2.25096    0.23803
  1   297     -2.15062    0.21985
  1   298     -2.04834    0.18097



Forces in eV/Ang:
  0 Cu    0.00266   -0.00603    0.02851
  1 Cu    0.00336   -0.00079    0.04557
  2 Cu    0.00405    0.00180    0.04481
  3 Cu   -0.00202    0.00080    0.04388
  4 Cu    0.01183   -0.01273   -0.02643
  5 Cu    0.00202    0.00109   -0.00958
  6 Cu   -0.01667   -0.02205   -0.03208
  7 Cu    0.00031   -0.01665   -0.02116
  8 Cu   -0.00006   -0.00016    0.00048
  9 Cu   -0.00006   -0.00042    0.00096
 10 Cu    0.00006   -0.00046    0.00057
 11 Cu    0.00031   -0.00043    0.00082
 12 Cu    0.00144   -0.00139   -0.00022
 13 Cu    0.00061    0.00038   -0.00193
 14 Cu   -0.00009   -0.00100   -0.00126
 15 Cu   -0.00113    0.00022   -0.00060
 16 Cu   -0.00356    0.00123    0.04972
 17 Cu    0.00144   -0.00049    0.03436
 18 Cu    0.00202    0.00882    0.02883
 19 Cu   -0.00946    0.00026    0.04524
 20 Cu   -0.00989   -0.03249   -0.01245
 21 Cu    0.00274   -0.01672   -0.00895
 22 Cu   -0.01242    0.00051   -0.04965
 23 Cu    0.00002   -0.00010    0.00139
 24 Cu    0.00010   -0.00013    0.00072
 25 Cu    0.00027   -0.00003    0.00075
 26 Cu    0.00030    0.00020    0.00077
 27 Cu    0.00035   -0.00072   -0.00052
 28 Cu    0.00086   -0.00019   -0.00153
 29 Cu    0.00087   -0.00047   -0.00132
 30 Cu   -0.00481    0.00165    0.04971
 31 Cu   -0.00023   -0.00139    0.03678
 32 Cu   -0.00262   -0.00475   -0.04768
 33 Cu    0.00260   -0.01656   -0.06744
 34 Cu    0.00057   -0.00000    0.00066
 35 Cu    0.00023   -0.00060    0.00060
 36 Cu   -0.00050   -0.00154    0.00063
 37 Cu    0.00136    0.00191    0.00047
 38 Cu    0.00350    0.00290    0.04336
 39 Cu    0.00926   -0.00012    0.04850
 40 Cu   -0.00599   -0.00949   -0.04838
 41 Cu    0.01167   -0.01271   -0.04075
 42 Cu    0.00909   -0.00909   -0.03279
 43 Cu    0.00016   -0.00011    0.00090
 44 Cu    0.00018   -0.00019    0.00083
 45 Cu   -0.00014   -0.00042   -0.00186
 46 Cu   -0.00045   -0.00072   -0.00064
 47 Cu   -0.00004    0.00015   -0.00079
 48 H     0.00315    0.00023   -0.00478
 49 H     0.00292    0.00459    0.00216
 50 H     0.00132   -0.00031    0.00096
 51 H     0.00286    0.00166    0.00018
 52 H     0.00216   -0.00032   -0.00044
 53 H     0.00116    0.00112   -0.00275
 54 H     0.00257    0.00308    0.00108
 55 H    -0.00705   -0.00317   -0.00367
 56 H     0.00150   -0.01026    0.00083
 57 H    -0.00066    0.00134   -0.00003
 58 H     0.00086    0.00068   -0.00122
 59 H    -0.00040   -0.00169    0.00031
 60 H     0.00278   -0.00061    0.00018
 61 H     0.00170    0.00181   -0.00029
 62 H     0.00028    0.00216    0.00046
 63 H     0.00236   -0.00155   -0.00025
 64 H     0.00263   -0.00057   -0.00041
 65 H     0.00010    0.00249    0.00162
 66 O     0.00329    0.00524    0.00089
 67 O     0.00349   -0.01470    0.00197
 68 O     0.00380   -0.00073   -0.00105
 69 O     0.00189   -0.00119   -0.00440
 70 O    -0.00078    0.00059   -0.00071
 71 O     0.00094   -0.00118   -0.00214
 72 O     0.00182    0.00105    0.00018
 73 O    -0.00116   -0.00336   -0.00105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469094   14.198222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683247   14.187539    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738779    1.466813   14.200252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023863    3.683351   14.203226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304913    4.397879   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018203    2.183515   16.330420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415997   16.278870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450432    2.182595   16.298360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918586   14.195310    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.137159   14.197215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301728    5.901369   14.206243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583188    8.143980   14.187908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588923    6.638807   16.282284    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298115    8.853150   16.312396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020208    6.634115   16.313867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304011    1.459243   14.202619    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584793    3.686446   14.188132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163580    4.413571   16.271751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575304    2.198249   16.342302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163027    5.914174   14.188479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447470    8.138208   14.185282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861886   16.281419    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443466    6.636921   16.302543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862250   16.269448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342088    1.777433   19.521135    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288183    2.627076   17.967037    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571106    2.461192   19.878450    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035622    4.569361   19.660941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200293    4.431067   18.586561    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764740    4.011869   19.606844    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405433    4.941499   18.518603    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829797    1.484962   20.283898    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741467    3.068350   20.316280    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356351    6.187762   19.670037    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353957    7.079529   18.560396    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096511    6.818092   20.100082    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040099    9.018658   19.669932    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199359    8.954849   18.579224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795128    8.474327   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397827    9.311002   18.517779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665865    5.880156   20.060667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594876    7.604556   20.069719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497154    2.616334   19.368222    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048191    4.503868   19.583474    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348320    0.400730   19.531634    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302461    2.295849   20.634842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483631    7.026170   19.566546    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050548    8.916144   19.580088    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335007    4.852095   19.527303    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097952    6.751753   20.449012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:45  -5.88   +inf  -269.542273    2             
iter:   2  22:18:50  -6.27  -4.18  -269.542113    2             
iter:   3  22:19:54  -7.09  -4.17  -269.542046    2             
iter:   4  22:20:59  -6.28  -4.72  -269.542070    2             
iter:   5  22:22:04  -7.95  -5.01  -269.542055    2             

Converged after 5 iterations.

Dipole moment: (46.358819, -6.679747, 0.452689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.074930
Potential:     +463.071244
External:        +0.000000
XC:            -125.234415
Entropy (-ST):   -0.522972
Local:          +10.957531
--------------------------
Free energy:   -269.803541
Extrapolated:  -269.542055

Fermi level: -1.95169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23505    0.23612
  0   296     -2.19799    0.23038
  0   297     -2.04607    0.17997
  0   298     -1.68035    0.01555

  1   295     -2.27848    0.24083
  1   296     -2.25068    0.23803
  1   297     -2.15036    0.21985
  1   298     -2.04806    0.18097



Forces in eV/Ang:
  0 Cu    0.00262   -0.00602    0.02866
  1 Cu    0.00337   -0.00071    0.04575
  2 Cu    0.00402    0.00177    0.04499
  3 Cu   -0.00209    0.00088    0.04404
  4 Cu    0.01178   -0.01271   -0.02664
  5 Cu    0.00198    0.00116   -0.00976
  6 Cu   -0.01665   -0.02203   -0.03236
  7 Cu    0.00032   -0.01660   -0.02131
  8 Cu    0.00002   -0.00021    0.00038
  9 Cu   -0.00003   -0.00046    0.00081
 10 Cu    0.00010   -0.00045    0.00055
 11 Cu    0.00027   -0.00045    0.00068
 12 Cu    0.00127   -0.00132   -0.00040
 13 Cu    0.00048    0.00019   -0.00183
 14 Cu   -0.00003   -0.00097   -0.00117
 15 Cu   -0.00087    0.00009   -0.00067
 16 Cu   -0.00350    0.00125    0.04987
 17 Cu    0.00148   -0.00054    0.03448
 18 Cu    0.00197    0.00882    0.02901
 19 Cu   -0.00940    0.00018    0.04539
 20 Cu   -0.00983   -0.03249   -0.01268
 21 Cu    0.00274   -0.01677   -0.00924
 22 Cu   -0.01238    0.00048   -0.05004
 23 Cu    0.00007   -0.00005    0.00124
 24 Cu    0.00011   -0.00006    0.00073
 25 Cu    0.00021   -0.00001    0.00069
 26 Cu    0.00024    0.00021    0.00073
 27 Cu    0.00026   -0.00051   -0.00063
 28 Cu    0.00067   -0.00024   -0.00143
 29 Cu    0.00083   -0.00033   -0.00139
 30 Cu   -0.00473    0.00162    0.04989
 31 Cu   -0.00017   -0.00133    0.03696
 32 Cu   -0.00259   -0.00473   -0.04796
 33 Cu    0.00263   -0.01654   -0.06779
 34 Cu    0.00043   -0.00010    0.00057
 35 Cu    0.00022   -0.00056    0.00041
 36 Cu   -0.00042   -0.00143    0.00058
 37 Cu    0.00122    0.00166   -0.00011
 38 Cu    0.00350    0.00291    0.04355
 39 Cu    0.00918   -0.00020    0.04866
 40 Cu   -0.00604   -0.00950   -0.04865
 41 Cu    0.01166   -0.01272   -0.04090
 42 Cu    0.00906   -0.00917   -0.03312
 43 Cu    0.00017   -0.00010    0.00077
 44 Cu    0.00020   -0.00014    0.00078
 45 Cu   -0.00002   -0.00035   -0.00196
 46 Cu   -0.00035   -0.00063   -0.00078
 47 Cu   -0.00001    0.00009   -0.00088
 48 H     0.00282    0.00100   -0.00494
 49 H     0.00294    0.00468    0.00159
 50 H     0.00223   -0.00186    0.00026
 51 H     0.00459    0.00109   -0.00044
 52 H     0.00306   -0.00107   -0.00606
 53 H     0.00089    0.00041   -0.00293
 54 H     0.00276    0.00328   -0.00119
 55 H    -0.01895   -0.02609   -0.01313
 56 H     0.01229   -0.02693    0.00657
 57 H    -0.00129    0.00237   -0.00045
 58 H     0.00049    0.00090   -0.00357
 59 H    -0.00057   -0.00144    0.00010
 60 H     0.00525   -0.00074   -0.00025
 61 H     0.00210    0.00194   -0.00120
 62 H     0.00163    0.00428   -0.00024
 63 H     0.00274   -0.00154   -0.00355
 64 H     0.00300    0.00012   -0.00044
 65 H    -0.00026    0.00342    0.00101
 66 O     0.00349    0.00496    0.00315
 67 O     0.00180   -0.01547    0.00610
 68 O     0.00254   -0.00207    0.00136
 69 O     0.00262    0.02472   -0.00257
 70 O     0.00005    0.00008    0.00115
 71 O    -0.00123   -0.00245   -0.00169
 72 O     0.00282    0.00185    0.00136
 73 O    -0.00066   -0.00454   -0.00071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469094   14.198222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683246   14.187539    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738779    1.466813   14.200252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023863    3.683351   14.203226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304914    4.397879   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018203    2.183515   16.330419    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415997   16.278870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450432    2.182595   16.298360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918586   14.195310    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.137159   14.197215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301728    5.901369   14.206244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583188    8.143980   14.187908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588923    6.638806   16.282283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298115    8.853150   16.312395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020209    6.634115   16.313866    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304011    1.459243   14.202620    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584793    3.686445   14.188132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163580    4.413570   16.271751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575305    2.198250   16.342302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163027    5.914174   14.188480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447470    8.138208   14.185283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861885   16.281418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443466    6.636921   16.302543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862250   16.269447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342090    1.777434   19.521132    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288184    2.627079   17.967038    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571107    2.461191   19.878450    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035625    4.569361   19.660941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200295    4.431067   18.586557    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764741    4.011869   19.606842    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405435    4.941501   18.518602    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829786    1.484946   20.283890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741475    3.068334   20.316284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356350    6.187763   19.670037    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353957    7.079529   18.560393    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096511    6.818091   20.100082    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040102    9.018658   19.669932    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199360    8.954851   18.579223    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795129    8.474330   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397829    9.311001   18.517777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665867    5.880156   20.060667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594876    7.604558   20.069719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497156    2.616337   19.368224    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048193    4.503859   19.583477    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348322    0.400729   19.531635    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302463    2.295864   20.634841    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483631    7.026170   19.566547    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050547    8.916143   19.580087    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335009    4.852096   19.527304    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097952    6.751751   20.449011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:47  -6.14   +inf  -269.542204    2             
iter:   2  22:26:52  -6.53  -4.30  -269.542083    2             
iter:   3  22:27:56  -7.27  -4.34  -269.542053    2             
iter:   4  22:29:01  -6.94  -4.97  -269.542045    2             
iter:   5  22:30:06  -7.80  -5.44  -269.542054    2             

Converged after 5 iterations.

Dipole moment: (46.358931, -6.680224, 0.452799) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.048899
Potential:     +463.049248
External:        +0.000000
XC:            -125.236178
Entropy (-ST):   -0.522977
Local:          +10.955264
--------------------------
Free energy:   -269.803542
Extrapolated:  -269.542054

Fermi level: -1.95144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23475    0.23611
  0   296     -2.19774    0.23038
  0   297     -2.04582    0.17997
  0   298     -1.68009    0.01555

  1   295     -2.27821    0.24083
  1   296     -2.25043    0.23803
  1   297     -2.15018    0.21987
  1   298     -2.04780    0.18096



Forces in eV/Ang:
  0 Cu    0.00261   -0.00600    0.02918
  1 Cu    0.00336   -0.00073    0.04635
  2 Cu    0.00398    0.00174    0.04556
  3 Cu   -0.00212    0.00089    0.04466
  4 Cu    0.01174   -0.01267   -0.02643
  5 Cu    0.00195    0.00118   -0.00956
  6 Cu   -0.01665   -0.02200   -0.03220
  7 Cu    0.00033   -0.01660   -0.02113
  8 Cu    0.00011   -0.00024    0.00009
  9 Cu   -0.00004   -0.00049    0.00052
 10 Cu    0.00009   -0.00042    0.00035
 11 Cu    0.00026   -0.00046    0.00042
 12 Cu    0.00120   -0.00129   -0.00047
 13 Cu    0.00040    0.00015   -0.00212
 14 Cu   -0.00009   -0.00097   -0.00143
 15 Cu   -0.00073    0.00003   -0.00085
 16 Cu   -0.00348    0.00129    0.05046
 17 Cu    0.00149   -0.00051    0.03503
 18 Cu    0.00194    0.00884    0.02962
 19 Cu   -0.00934    0.00017    0.04592
 20 Cu   -0.00977   -0.03251   -0.01253
 21 Cu    0.00272   -0.01682   -0.00905
 22 Cu   -0.01235    0.00049   -0.04984
 23 Cu    0.00005   -0.00010    0.00104
 24 Cu    0.00016   -0.00006    0.00053
 25 Cu    0.00021   -0.00006    0.00047
 26 Cu    0.00026    0.00027    0.00050
 27 Cu    0.00031   -0.00049   -0.00076
 28 Cu    0.00070   -0.00029   -0.00163
 29 Cu    0.00084   -0.00035   -0.00138
 30 Cu   -0.00468    0.00159    0.05044
 31 Cu   -0.00014   -0.00134    0.03757
 32 Cu   -0.00257   -0.00476   -0.04784
 33 Cu    0.00267   -0.01652   -0.06764
 34 Cu    0.00039   -0.00016    0.00032
 35 Cu    0.00026   -0.00048    0.00002
 36 Cu   -0.00029   -0.00136    0.00024
 37 Cu    0.00124    0.00154   -0.00039
 38 Cu    0.00350    0.00294    0.04416
 39 Cu    0.00910   -0.00022    0.04924
 40 Cu   -0.00609   -0.00953   -0.04853
 41 Cu    0.01165   -0.01276   -0.04073
 42 Cu    0.00905   -0.00923   -0.03294
 43 Cu    0.00020   -0.00016    0.00054
 44 Cu    0.00017   -0.00014    0.00057
 45 Cu   -0.00002   -0.00031   -0.00235
 46 Cu   -0.00036   -0.00069   -0.00067
 47 Cu   -0.00002   -0.00003   -0.00118
 48 H     0.00256    0.00105   -0.00458
 49 H     0.00278    0.00458    0.00147
 50 H     0.00272   -0.00112    0.00002
 51 H     0.00458    0.00098    0.00004
 52 H     0.00285   -0.00104   -0.00636
 53 H     0.00079    0.00031   -0.00260
 54 H     0.00269    0.00323   -0.00153
 55 H    -0.02003   -0.02604   -0.01412
 56 H     0.01382   -0.02526    0.00795
 57 H    -0.00126    0.00241   -0.00020
 58 H     0.00047    0.00076   -0.00373
 59 H    -0.00050   -0.00151    0.00016
 60 H     0.00521   -0.00103   -0.00025
 61 H     0.00172    0.00155   -0.00153
 62 H     0.00177    0.00429   -0.00001
 63 H     0.00246   -0.00164   -0.00376
 64 H     0.00279   -0.00010   -0.00029
 65 H    -0.00051    0.00320    0.00072
 66 O     0.00195    0.00252    0.00538
 67 O    -0.00174   -0.01198    0.01238
 68 O     0.00010   -0.00405    0.00597
 69 O     0.00463    0.06631    0.00174
 70 O     0.00088   -0.00130    0.00425
 71 O    -0.00350   -0.00111    0.00099
 72 O     0.00250    0.00202    0.00463
 73 O    -0.00057   -0.00382   -0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155590    1.469093   14.198222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683246   14.187540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738780    1.466812   14.200253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023864    3.683350   14.203227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304916    4.397877   16.340565    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018204    2.183516   16.330417    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415996   16.278868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450431    2.182595   16.298359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918586   14.195312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.137159   14.197216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301728    5.901369   14.206244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583188    8.143980   14.187909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588923    6.638806   16.282283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298116    8.853149   16.312394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020210    6.634115   16.313864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304011    1.459243   14.202620    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584793    3.686445   14.188132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163579    4.413569   16.271752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575306    2.198252   16.342302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163027    5.914174   14.188481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447471    8.138208   14.185284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861885   16.281415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443465    6.636920   16.302542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862250   16.269446    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342093    1.777435   19.521126    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288188    2.627085   17.967039    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571110    2.461190   19.878450    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035630    4.569362   19.660941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200298    4.431065   18.586550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764742    4.011870   19.606839    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405438    4.941505   18.518601    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829763    1.484915   20.283874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741490    3.068304   20.316292    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356349    6.187766   19.670037    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353957    7.079530   18.560389    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096510    6.818090   20.100082    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040108    9.018657   19.669932    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199362    8.954853   18.579221    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795131    8.474335   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397832    9.310999   18.517772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665871    5.880156   20.060667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594875    7.604562   20.069720    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497159    2.616342   19.368229    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048192    4.503843   19.583489    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348323    0.400725   19.531640    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302467    2.295920   20.634840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483632    7.026169   19.566550    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050544    8.916141   19.580086    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335012    4.852098   19.527308    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097951    6.751746   20.449011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:52  -6.71   +inf  -269.542136    2             
iter:   2  22:32:57  -6.64  -4.34  -269.542069    2             
iter:   3  22:34:02  -7.41  -4.41  -269.542054    2             

Converged after 3 iterations.

Dipole moment: (46.359072, -6.679853, 0.452328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.031338
Potential:     +463.033454
External:        +0.000000
XC:            -125.237762
Entropy (-ST):   -0.522994
Local:          +10.955090
--------------------------
Free energy:   -269.803551
Extrapolated:  -269.542054

Fermi level: -1.95157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23494    0.23612
  0   296     -2.19784    0.23037
  0   297     -2.04594    0.17996
  0   298     -1.68018    0.01554

  1   295     -2.27835    0.24083
  1   296     -2.25055    0.23803
  1   297     -2.15036    0.21988
  1   298     -2.04791    0.18095



Forces in eV/Ang:
  0 Cu    0.00256   -0.00598    0.03020
  1 Cu    0.00330   -0.00078    0.04773
  2 Cu    0.00386    0.00155    0.04677
  3 Cu   -0.00221    0.00090    0.04601
  4 Cu    0.01159   -0.01259   -0.02664
  5 Cu    0.00182    0.00145   -0.00983
  6 Cu   -0.01668   -0.02194   -0.03249
  7 Cu    0.00039   -0.01642   -0.02135
  8 Cu    0.00037   -0.00029    0.00023
  9 Cu    0.00001   -0.00060    0.00053
 10 Cu    0.00006   -0.00035    0.00048
 11 Cu    0.00018   -0.00056    0.00048
 12 Cu    0.00132   -0.00126    0.00107
 13 Cu    0.00042    0.00007   -0.00034
 14 Cu    0.00006   -0.00103    0.00046
 15 Cu   -0.00084    0.00003    0.00084
 16 Cu   -0.00337    0.00152    0.05182
 17 Cu    0.00153   -0.00039    0.03606
 18 Cu    0.00184    0.00892    0.03106
 19 Cu   -0.00905    0.00017    0.04697
 20 Cu   -0.00944   -0.03252   -0.01307
 21 Cu    0.00272   -0.01702   -0.00941
 22 Cu   -0.01223    0.00050   -0.05047
 23 Cu    0.00012   -0.00017    0.00134
 24 Cu    0.00025    0.00006    0.00104
 25 Cu    0.00009   -0.00006    0.00074
 26 Cu    0.00019    0.00037    0.00079
 27 Cu    0.00016   -0.00039    0.00108
 28 Cu    0.00062   -0.00036    0.00020
 29 Cu    0.00088   -0.00014    0.00014
 30 Cu   -0.00451    0.00137    0.05157
 31 Cu    0.00001   -0.00145    0.03905
 32 Cu   -0.00250   -0.00479   -0.04828
 33 Cu    0.00286   -0.01646   -0.06799
 34 Cu    0.00016   -0.00026    0.00051
 35 Cu    0.00029   -0.00044    0.00019
 36 Cu   -0.00052   -0.00152    0.00202
 37 Cu    0.00126    0.00168    0.00136
 38 Cu    0.00350    0.00309    0.04562
 39 Cu    0.00877   -0.00025    0.05033
 40 Cu   -0.00638   -0.00958   -0.04906
 41 Cu    0.01162   -0.01279   -0.04110
 42 Cu    0.00893   -0.00949   -0.03338
 43 Cu    0.00026   -0.00025    0.00068
 44 Cu    0.00015    0.00004    0.00098
 45 Cu    0.00021   -0.00036   -0.00083
 46 Cu   -0.00030   -0.00054    0.00078
 47 Cu   -0.00010   -0.00007    0.00046
 48 H     0.00262    0.00101   -0.00462
 49 H     0.00279    0.00467    0.00191
 50 H     0.00253   -0.00144    0.00004
 51 H     0.00445    0.00093   -0.00015
 52 H     0.00271   -0.00103   -0.00551
 53 H     0.00089    0.00039   -0.00271
 54 H     0.00268    0.00316   -0.00124
 55 H    -0.01809   -0.02325   -0.01276
 56 H     0.01192   -0.02364    0.00680
 57 H    -0.00120    0.00231   -0.00027
 58 H     0.00048    0.00081   -0.00331
 59 H    -0.00052   -0.00142    0.00012
 60 H     0.00483   -0.00079   -0.00014
 61 H     0.00193    0.00176   -0.00136
 62 H     0.00155    0.00404   -0.00003
 63 H     0.00247   -0.00163   -0.00338
 64 H     0.00282   -0.00007   -0.00038
 65 H    -0.00030    0.00316    0.00084
 66 O     0.00268    0.00298    0.00263
 67 O    -0.00120   -0.01239    0.00856
 68 O     0.00090   -0.00332    0.00377
 69 O     0.00372    0.05037   -0.00022
 70 O     0.00037   -0.00073    0.00231
 71 O    -0.00177   -0.00022    0.00028
 72 O     0.00260    0.00190    0.00268
 73 O    -0.00035   -0.00348   -0.00071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155591    1.469093   14.198223    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683245   14.187541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738780    1.466811   14.200253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023864    3.683349   14.203228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304918    4.397875   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018205    2.183516   16.330414    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415994   16.278867    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450429    2.182595   16.298358    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918586   14.195314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.137159   14.197217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301728    5.901369   14.206245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583189    8.143981   14.187910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588924    6.638805   16.282283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298117    8.853149   16.312392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020211    6.634114   16.313863    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304012    1.459243   14.202621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584794    3.686444   14.188132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163579    4.413566   16.271753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575308    2.198255   16.342303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163028    5.914174   14.188482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447471    8.138208   14.185285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861884   16.281412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443465    6.636919   16.302542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862250   16.269445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342098    1.777437   19.521118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288192    2.627093   17.967040    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571115    2.461187   19.878451    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035638    4.569364   19.660941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200303    4.431063   18.586539    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764743    4.011870   19.606834    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405443    4.941511   18.518598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829729    1.484871   20.283851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741512    3.068259   20.316305    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356347    6.187770   19.670036    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353958    7.079532   18.560383    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096509    6.818087   20.100082    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040117    9.018655   19.669932    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199366    8.954856   18.579219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795134    8.474342   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397836    9.310996   18.517766    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665876    5.880156   20.060666    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594874    7.604568   20.069722    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497164    2.616348   19.368237    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048191    4.503820   19.583505    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348325    0.400719   19.531647    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302473    2.296006   20.634840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483633    7.026168   19.566555    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050540    8.916139   19.580086    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335017    4.852102   19.527313    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097950    6.751739   20.449010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:07  -5.85   +inf  -269.542339    2             
iter:   2  22:40:11  -6.39  -4.20  -269.542242    2             
iter:   3  22:41:16  -6.94  -4.33  -269.542112    2             
iter:   4  22:42:21  -6.85  -4.80  -269.542068    2             
iter:   5  22:43:25  -7.48  -5.34  -269.542067    2             

Converged after 5 iterations.

Dipole moment: (46.358906, -6.680119, 0.452458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.052455
Potential:     +463.052074
External:        +0.000000
XC:            -125.235248
Entropy (-ST):   -0.522978
Local:          +10.955050
--------------------------
Free energy:   -269.803556
Extrapolated:  -269.542067

Fermi level: -1.95154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23486    0.23611
  0   296     -2.19782    0.23037
  0   297     -2.04591    0.17996
  0   298     -1.68019    0.01555

  1   295     -2.27831    0.24083
  1   296     -2.25052    0.23803
  1   297     -2.15033    0.21988
  1   298     -2.04790    0.18096



Forces in eV/Ang:
  0 Cu    0.00260   -0.00600    0.02975
  1 Cu    0.00336   -0.00073    0.04694
  2 Cu    0.00395    0.00172    0.04614
  3 Cu   -0.00214    0.00089    0.04531
  4 Cu    0.01170   -0.01266   -0.02623
  5 Cu    0.00193    0.00123   -0.00940
  6 Cu   -0.01666   -0.02199   -0.03198
  7 Cu    0.00034   -0.01656   -0.02092
  8 Cu    0.00015   -0.00026    0.00032
  9 Cu    0.00004   -0.00049    0.00072
 10 Cu    0.00008   -0.00040    0.00054
 11 Cu    0.00020   -0.00047    0.00061
 12 Cu    0.00117   -0.00118    0.00008
 13 Cu    0.00040    0.00011   -0.00159
 14 Cu   -0.00001   -0.00090   -0.00076
 15 Cu   -0.00074   -0.00001   -0.00032
 16 Cu   -0.00345    0.00134    0.05108
 17 Cu    0.00150   -0.00049    0.03556
 18 Cu    0.00192    0.00887    0.03027
 19 Cu   -0.00929    0.00018    0.04649
 20 Cu   -0.00971   -0.03252   -0.01240
 21 Cu    0.00272   -0.01684   -0.00882
 22 Cu   -0.01232    0.00050   -0.04971
 23 Cu    0.00007   -0.00015    0.00132
 24 Cu    0.00017   -0.00002    0.00081
 25 Cu    0.00020   -0.00003    0.00069
 26 Cu    0.00023    0.00024    0.00075
 27 Cu    0.00027   -0.00044   -0.00010
 28 Cu    0.00069   -0.00030   -0.00106
 29 Cu    0.00078   -0.00029   -0.00077
 30 Cu   -0.00464    0.00154    0.05103
 31 Cu   -0.00011   -0.00137    0.03820
 32 Cu   -0.00256   -0.00476   -0.04764
 33 Cu    0.00272   -0.01649   -0.06740
 34 Cu    0.00034   -0.00016    0.00058
 35 Cu    0.00025   -0.00048    0.00023
 36 Cu   -0.00032   -0.00133    0.00080
 37 Cu    0.00119    0.00151    0.00031
 38 Cu    0.00350    0.00296    0.04478
 39 Cu    0.00904   -0.00021    0.04981
 40 Cu   -0.00613   -0.00956   -0.04835
 41 Cu    0.01164   -0.01277   -0.04059
 42 Cu    0.00902   -0.00926   -0.03270
 43 Cu    0.00020   -0.00016    0.00076
 44 Cu    0.00018   -0.00010    0.00084
 45 Cu    0.00002   -0.00040   -0.00171
 46 Cu   -0.00029   -0.00058   -0.00010
 47 Cu   -0.00003   -0.00008   -0.00058
 48 H     0.00255    0.00121   -0.00460
 49 H     0.00281    0.00464    0.00170
 50 H     0.00258   -0.00093    0.00008
 51 H     0.00424    0.00095    0.00006
 52 H     0.00260   -0.00097   -0.00464
 53 H     0.00089    0.00045   -0.00259
 54 H     0.00269    0.00320   -0.00095
 55 H    -0.01602   -0.01930   -0.01116
 56 H     0.00987   -0.01989    0.00569
 57 H    -0.00106    0.00211   -0.00017
 58 H     0.00056    0.00073   -0.00304
 59 H    -0.00046   -0.00157    0.00013
 60 H     0.00436   -0.00089   -0.00014
 61 H     0.00177    0.00162   -0.00140
 62 H     0.00137    0.00367    0.00011
 63 H     0.00245   -0.00167   -0.00296
 64 H     0.00264   -0.00044   -0.00041
 65 H    -0.00031    0.00279    0.00088
 66 O     0.00230    0.00280    0.00359
 67 O    -0.00108   -0.01186    0.00915
 68 O     0.00087   -0.00337    0.00412
 69 O     0.00386    0.04957    0.00020
 70 O     0.00050   -0.00091    0.00274
 71 O    -0.00205   -0.00074    0.00053
 72 O     0.00240    0.00196    0.00314
 73 O    -0.00055   -0.00343   -0.00071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155591    1.469092   14.198224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683244   14.187542    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738780    1.466810   14.200254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023865    3.683348   14.203229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304921    4.397871   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018206    2.183516   16.330411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415992   16.278865    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450428    2.182595   16.298358    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734502    5.918586   14.195317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020463    8.137159   14.197219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301729    5.901369   14.206247    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583189    8.143982   14.187912    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588924    6.638804   16.282282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298119    8.853148   16.312390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020213    6.634114   16.313861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304013    1.459242   14.202622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584794    3.686443   14.188133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163578    4.413563   16.271756    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575311    2.198259   16.342304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163028    5.914173   14.188483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447471    8.138208   14.185287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861883   16.281408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443464    6.636917   16.302542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862250   16.269444    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342104    1.777440   19.521108    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288198    2.627105   17.967042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571122    2.461185   19.878451    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035649    4.569367   19.660940    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200310    4.431061   18.586526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764745    4.011871   19.606828    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405449    4.941518   18.518596    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829685    1.484816   20.283821    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741540    3.068203   20.316321    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356344    6.187775   19.670036    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353960    7.079533   18.560375    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096508    6.818083   20.100083    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040128    9.018653   19.669931    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199370    8.954860   18.579216    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795138    8.474351   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397842    9.310992   18.517758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665882    5.880156   20.060665    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594874    7.604575   20.069724    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497171    2.616356   19.368246    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048189    4.503790   19.583527    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348328    0.400711   19.531656    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302482    2.296123   20.634840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483634    7.026166   19.566562    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050535    8.916136   19.580087    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335023    4.852106   19.527320    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097949    6.751730   20.449008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:12  -7.06   +inf  -269.542086    2             
iter:   2  22:46:17  -6.70  -4.36  -269.542130    2             
iter:   3  22:47:22  -7.56  -4.45  -269.542068    2             

Converged after 3 iterations.

Dipole moment: (46.358987, -6.680211, 0.452803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.024330
Potential:     +463.026624
External:        +0.000000
XC:            -125.237734
Entropy (-ST):   -0.522993
Local:          +10.954868
--------------------------
Free energy:   -269.803565
Extrapolated:  -269.542068

Fermi level: -1.95151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23485    0.23611
  0   296     -2.19780    0.23038
  0   297     -2.04589    0.17997
  0   298     -1.68013    0.01554

  1   295     -2.27828    0.24083
  1   296     -2.25050    0.23803
  1   297     -2.15024    0.21986
  1   298     -2.04785    0.18095



Forces in eV/Ang:
  0 Cu    0.00263   -0.00597    0.02873
  1 Cu    0.00334   -0.00075    0.04602
  2 Cu    0.00398    0.00171    0.04525
  3 Cu   -0.00211    0.00089    0.04434
  4 Cu    0.01174   -0.01266   -0.02688
  5 Cu    0.00193    0.00124   -0.00993
  6 Cu   -0.01667   -0.02200   -0.03263
  7 Cu    0.00036   -0.01657   -0.02152
  8 Cu    0.00020   -0.00025    0.00012
  9 Cu   -0.00013   -0.00053    0.00057
 10 Cu    0.00006   -0.00038    0.00029
 11 Cu    0.00033   -0.00047    0.00038
 12 Cu    0.00138   -0.00144   -0.00080
 13 Cu    0.00043    0.00021   -0.00224
 14 Cu   -0.00011   -0.00110   -0.00162
 15 Cu   -0.00084    0.00011   -0.00104
 16 Cu   -0.00352    0.00132    0.05015
 17 Cu    0.00147   -0.00046    0.03464
 18 Cu    0.00195    0.00886    0.02932
 19 Cu   -0.00928    0.00015    0.04554
 20 Cu   -0.00971   -0.03248   -0.01298
 21 Cu    0.00270   -0.01686   -0.00948
 22 Cu   -0.01235    0.00048   -0.05036
 23 Cu    0.00009   -0.00005    0.00098
 24 Cu    0.00020   -0.00005    0.00048
 25 Cu    0.00014   -0.00011    0.00047
 26 Cu    0.00024    0.00033    0.00046
 27 Cu    0.00031   -0.00053   -0.00114
 28 Cu    0.00069   -0.00028   -0.00188
 29 Cu    0.00089   -0.00033   -0.00191
 30 Cu   -0.00470    0.00155    0.05011
 31 Cu   -0.00013   -0.00136    0.03730
 32 Cu   -0.00257   -0.00476   -0.04831
 33 Cu    0.00270   -0.01653   -0.06809
 34 Cu    0.00031   -0.00018    0.00027
 35 Cu    0.00028   -0.00043    0.00013
 36 Cu   -0.00047   -0.00154    0.00005
 37 Cu    0.00131    0.00175   -0.00082
 38 Cu    0.00354    0.00294    0.04389
 39 Cu    0.00905   -0.00024    0.04889
 40 Cu   -0.00618   -0.00952   -0.04896
 41 Cu    0.01167   -0.01275   -0.04110
 42 Cu    0.00906   -0.00928   -0.03339
 43 Cu    0.00024   -0.00022    0.00055
 44 Cu    0.00013   -0.00011    0.00053
 45 Cu    0.00003   -0.00020   -0.00282
 46 Cu   -0.00044   -0.00072   -0.00120
 47 Cu   -0.00004    0.00005   -0.00154
 48 H     0.00268    0.00111   -0.00455
 49 H     0.00280    0.00468    0.00130
 50 H     0.00216   -0.00071    0.00037
 51 H     0.00395    0.00089    0.00012
 52 H     0.00239   -0.00098   -0.00350
 53 H     0.00105    0.00063   -0.00258
 54 H     0.00272    0.00317   -0.00066
 55 H    -0.01305   -0.01390   -0.00892
 56 H     0.00720   -0.01591    0.00425
 57 H    -0.00092    0.00191   -0.00009
 58 H     0.00062    0.00073   -0.00261
 59 H    -0.00045   -0.00157    0.00017
 60 H     0.00370   -0.00077   -0.00002
 61 H     0.00181    0.00171   -0.00143
 62 H     0.00108    0.00322    0.00026
 63 H     0.00243   -0.00168   -0.00248
 64 H     0.00255   -0.00066   -0.00043
 65 H    -0.00011    0.00244    0.00106
 66 O     0.00333    0.00244    0.00551
 67 O    -0.00137   -0.01146    0.00814
 68 O     0.00103   -0.00290    0.00426
 69 O     0.00377    0.04245   -0.00034
 70 O     0.00029   -0.00064    0.00298
 71 O    -0.00113    0.00020    0.00155
 72 O     0.00237    0.00177    0.00317
 73 O    -0.00036   -0.00287   -0.00051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155592    1.469092   14.198224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683242   14.187544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738780    1.466809   14.200256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023865    3.683347   14.203230    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304925    4.397867   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018207    2.183516   16.330406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415989   16.278863    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450425    2.182595   16.298356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734503    5.918585   14.195320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020463    8.137159   14.197221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301729    5.901369   14.206249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583190    8.143983   14.187914    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588925    6.638802   16.282281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298121    8.853147   16.312386    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020216    6.634113   16.313857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304014    1.459242   14.202624    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584795    3.686441   14.188133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163576    4.413558   16.271758    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575315    2.198264   16.342304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163029    5.914173   14.188485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447472    8.138207   14.185289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727742    8.861882   16.281402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443463    6.636915   16.302540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862250   16.269442    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342112    1.777444   19.521094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288206    2.627120   17.967045    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571130    2.461181   19.878452    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035662    4.569370   19.660940    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200318    4.431058   18.586511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764748    4.011872   19.606820    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405457    4.941528   18.518592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829635    1.484754   20.283786    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741571    3.068139   20.316339    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356341    6.187782   19.670035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353961    7.079536   18.560366    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096507    6.818079   20.100083    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040142    9.018651   19.669931    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199376    8.954865   18.579211    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795142    8.474363   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397849    9.310987   18.517749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665891    5.880155   20.060664    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594873    7.604584   20.069727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497179    2.616366   19.368260    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048187    4.503753   19.583553    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348331    0.400701   19.531668    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302493    2.296266   20.634840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483635    7.026164   19.566570    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050529    8.916134   19.580088    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335030    4.852112   19.527330    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097948    6.751719   20.449006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:21  -6.60   +inf  -269.542246    2             
iter:   2  22:52:25  -6.49  -4.23  -269.542133    2             
iter:   3  22:53:30  -7.23  -4.37  -269.542101    2             
iter:   4  22:54:34  -7.76  -4.96  -269.542085    2             

Converged after 4 iterations.

Dipole moment: (46.358765, -6.680344, 0.452070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.078897
Potential:     +463.075194
External:        +0.000000
XC:            -125.231721
Entropy (-ST):   -0.522975
Local:          +10.954825
--------------------------
Free energy:   -269.803573
Extrapolated:  -269.542085

Fermi level: -1.95178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23514    0.23612
  0   296     -2.19806    0.23037
  0   297     -2.04615    0.17996
  0   298     -1.68044    0.01555

  1   295     -2.27857    0.24083
  1   296     -2.25077    0.23803
  1   297     -2.15058    0.21988
  1   298     -2.04815    0.18097



Forces in eV/Ang:
  0 Cu    0.00260   -0.00602    0.02975
  1 Cu    0.00333   -0.00076    0.04696
  2 Cu    0.00396    0.00169    0.04611
  3 Cu   -0.00211    0.00085    0.04529
  4 Cu    0.01171   -0.01266   -0.02636
  5 Cu    0.00195    0.00125   -0.00957
  6 Cu   -0.01668   -0.02197   -0.03212
  7 Cu    0.00032   -0.01654   -0.02108
  8 Cu    0.00017   -0.00028    0.00041
  9 Cu    0.00012   -0.00045    0.00077
 10 Cu    0.00008   -0.00040    0.00063
 11 Cu    0.00013   -0.00045    0.00072
 12 Cu    0.00104   -0.00096    0.00098
 13 Cu    0.00036    0.00003   -0.00070
 14 Cu    0.00008   -0.00074    0.00034
 15 Cu   -0.00073   -0.00007    0.00057
 16 Cu   -0.00344    0.00138    0.05109
 17 Cu    0.00149   -0.00049    0.03557
 18 Cu    0.00192    0.00886    0.03029
 19 Cu   -0.00928    0.00022    0.04645
 20 Cu   -0.00970   -0.03253   -0.01257
 21 Cu    0.00272   -0.01686   -0.00897
 22 Cu   -0.01232    0.00050   -0.04984
 23 Cu    0.00006   -0.00020    0.00148
 24 Cu    0.00015   -0.00004    0.00098
 25 Cu    0.00018   -0.00000    0.00081
 26 Cu    0.00023    0.00015    0.00089
 27 Cu    0.00024   -0.00041    0.00093
 28 Cu    0.00066   -0.00032   -0.00005
 29 Cu    0.00071   -0.00027    0.00026
 30 Cu   -0.00466    0.00152    0.05098
 31 Cu   -0.00011   -0.00139    0.03822
 32 Cu   -0.00255   -0.00476   -0.04779
 33 Cu    0.00275   -0.01648   -0.06754
 34 Cu    0.00033   -0.00015    0.00073
 35 Cu    0.00023   -0.00048    0.00038
 36 Cu   -0.00028   -0.00116    0.00180
 37 Cu    0.00115    0.00132    0.00129
 38 Cu    0.00349    0.00300    0.04482
 39 Cu    0.00904   -0.00018    0.04979
 40 Cu   -0.00613   -0.00957   -0.04853
 41 Cu    0.01163   -0.01278   -0.04067
 42 Cu    0.00902   -0.00928   -0.03286
 43 Cu    0.00022   -0.00015    0.00087
 44 Cu    0.00019   -0.00010    0.00101
 45 Cu    0.00005   -0.00051   -0.00067
 46 Cu   -0.00021   -0.00051    0.00085
 47 Cu   -0.00002   -0.00012    0.00052
 48 H     0.00247    0.00149   -0.00457
 49 H     0.00286    0.00468    0.00205
 50 H     0.00240   -0.00032    0.00022
 51 H     0.00362    0.00091    0.00023
 52 H     0.00215   -0.00084   -0.00181
 53 H     0.00106    0.00068   -0.00249
 54 H     0.00270    0.00318    0.00001
 55 H    -0.00944   -0.00786   -0.00625
 56 H     0.00354   -0.01045    0.00214
 57 H    -0.00072    0.00159   -0.00002
 58 H     0.00071    0.00067   -0.00191
 59 H    -0.00035   -0.00164    0.00013
 60 H     0.00297   -0.00073    0.00006
 61 H     0.00176    0.00166   -0.00117
 62 H     0.00071    0.00263    0.00041
 63 H     0.00238   -0.00171   -0.00160
 64 H     0.00229   -0.00111   -0.00058
 65 H     0.00001    0.00203    0.00115
 66 O     0.00253    0.00240    0.00116
 67 O    -0.00061   -0.01091    0.00537
 68 O     0.00161   -0.00250    0.00232
 69 O     0.00319    0.02911   -0.00116
 70 O    -0.00005   -0.00043    0.00119
 71 O    -0.00008    0.00029    0.00050
 72 O     0.00222    0.00191    0.00172
 73 O    -0.00051   -0.00228   -0.00077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155592    1.469091   14.198225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683240   14.187547    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738781    1.466808   14.200258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023866    3.683345   14.203232    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304930    4.397863   16.340567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018208    2.183517   16.330401    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415985   16.278860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450422    2.182595   16.298356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734503    5.918585   14.195325    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020464    8.137159   14.197224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301730    5.901369   14.206251    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583191    8.143983   14.187916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588926    6.638801   16.282281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298123    8.853146   16.312383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020219    6.634111   16.313855    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304015    1.459241   14.202626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584796    3.686439   14.188134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163575    4.413553   16.271761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575320    2.198270   16.342306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163030    5.914172   14.188488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447472    8.138207   14.185292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861881   16.281396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443462    6.636913   16.302540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862250   16.269440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342122    1.777449   19.521077    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288216    2.627139   17.967047    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571141    2.461179   19.878453    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035677    4.569373   19.660940    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200328    4.431054   18.586496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764751    4.011874   19.606810    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405467    4.941540   18.518590    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829580    1.484690   20.283748    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741603    3.068070   20.316358    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356337    6.187789   19.670034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353963    7.079539   18.560355    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096505    6.818073   20.100084    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040157    9.018647   19.669930    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199383    8.954871   18.579206    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795147    8.474376   19.699197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397859    9.310981   18.517739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665900    5.880153   20.060662    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594872    7.604594   20.069730    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497190    2.616377   19.368274    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048183    4.503708   19.583583    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348336    0.400690   19.531682    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302505    2.296424   20.634839    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483636    7.026162   19.566579    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050524    8.916133   19.580090    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335039    4.852119   19.527340    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097946    6.751707   20.449004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -6.21   +inf  -269.542399    2             
iter:   2  22:58:35  -5.83  -3.92  -269.542430    2             
iter:   3  22:59:40  -6.66  -4.03  -269.542077    2             
iter:   4  23:00:45  -7.62  -4.88  -269.542077    2             

Converged after 4 iterations.

Dipole moment: (46.358863, -6.680554, 0.452800) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.032551
Potential:     +463.033011
External:        +0.000000
XC:            -125.235858
Entropy (-ST):   -0.523000
Local:          +10.954820
--------------------------
Free energy:   -269.803577
Extrapolated:  -269.542077

Fermi level: -1.95166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23501    0.23612
  0   296     -2.19794    0.23037
  0   297     -2.04603    0.17996
  0   298     -1.68026    0.01554

  1   295     -2.27843    0.24083
  1   296     -2.25063    0.23803
  1   297     -2.15032    0.21985
  1   298     -2.04799    0.18095



Forces in eV/Ang:
  0 Cu    0.00258   -0.00599    0.02861
  1 Cu    0.00337   -0.00070    0.04584
  2 Cu    0.00395    0.00171    0.04505
  3 Cu   -0.00217    0.00094    0.04413
  4 Cu    0.01170   -0.01264   -0.02704
  5 Cu    0.00189    0.00124   -0.01011
  6 Cu   -0.01663   -0.02199   -0.03283
  7 Cu    0.00037   -0.01657   -0.02170
  8 Cu    0.00012   -0.00020    0.00001
  9 Cu   -0.00011   -0.00053    0.00044
 10 Cu    0.00009   -0.00035    0.00021
 11 Cu    0.00031   -0.00047    0.00030
 12 Cu    0.00127   -0.00142   -0.00071
 13 Cu    0.00040    0.00012   -0.00209
 14 Cu   -0.00005   -0.00112   -0.00135
 15 Cu   -0.00069    0.00003   -0.00094
 16 Cu   -0.00346    0.00131    0.04993
 17 Cu    0.00152   -0.00050    0.03444
 18 Cu    0.00190    0.00886    0.02911
 19 Cu   -0.00928    0.00012    0.04537
 20 Cu   -0.00969   -0.03249   -0.01314
 21 Cu    0.00271   -0.01685   -0.00968
 22 Cu   -0.01231    0.00049   -0.05053
 23 Cu    0.00010   -0.00006    0.00081
 24 Cu    0.00020   -0.00004    0.00033
 25 Cu    0.00019   -0.00011    0.00037
 26 Cu    0.00021    0.00030    0.00032
 27 Cu    0.00027   -0.00049   -0.00094
 28 Cu    0.00061   -0.00023   -0.00175
 29 Cu    0.00089   -0.00031   -0.00173
 30 Cu   -0.00461    0.00155    0.04996
 31 Cu   -0.00009   -0.00134    0.03710
 32 Cu   -0.00254   -0.00476   -0.04851
 33 Cu    0.00270   -0.01651   -0.06832
 34 Cu    0.00035   -0.00016    0.00018
 35 Cu    0.00026   -0.00045   -0.00003
 36 Cu   -0.00040   -0.00147    0.00010
 37 Cu    0.00119    0.00163   -0.00058
 38 Cu    0.00353    0.00293    0.04365
 39 Cu    0.00901   -0.00028    0.04874
 40 Cu   -0.00617   -0.00952   -0.04916
 41 Cu    0.01165   -0.01276   -0.04128
 42 Cu    0.00903   -0.00929   -0.03360
 43 Cu    0.00018   -0.00022    0.00042
 44 Cu    0.00015   -0.00011    0.00034
 45 Cu    0.00007   -0.00013   -0.00247
 46 Cu   -0.00040   -0.00070   -0.00106
 47 Cu   -0.00001    0.00010   -0.00134
 48 H     0.00272    0.00123   -0.00444
 49 H     0.00281    0.00470    0.00124
 50 H     0.00168   -0.00001    0.00070
 51 H     0.00308    0.00087    0.00033
 52 H     0.00190   -0.00084   -0.00038
 53 H     0.00129    0.00098   -0.00243
 54 H     0.00273    0.00316    0.00039
 55 H    -0.00530   -0.00074   -0.00312
 56 H     0.00001   -0.00514    0.00018
 57 H    -0.00050    0.00129    0.00008
 58 H     0.00078    0.00065   -0.00134
 59 H    -0.00033   -0.00166    0.00018
 60 H     0.00210   -0.00062    0.00017
 61 H     0.00176    0.00172   -0.00117
 62 H     0.00032    0.00199    0.00059
 63 H     0.00237   -0.00173   -0.00096
 64 H     0.00211   -0.00141   -0.00061
 65 H     0.00025    0.00149    0.00137
 66 O     0.00390    0.00195    0.00521
 67 O    -0.00047   -0.01042    0.00417
 68 O     0.00189   -0.00156    0.00244
 69 O     0.00353    0.01664   -0.00194
 70 O    -0.00030   -0.00003    0.00157
 71 O     0.00082    0.00077    0.00145
 72 O     0.00199    0.00151    0.00208
 73 O    -0.00045   -0.00147   -0.00058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155593    1.469090   14.198226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683238   14.187549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738781    1.466806   14.200259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023867    3.683343   14.203235    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304935    4.397857   16.340567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018210    2.183517   16.330393    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415980   16.278857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450419    2.182595   16.298354    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734503    5.918584   14.195330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020465    8.137158   14.197227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301731    5.901368   14.206254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583192    8.143985   14.187919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588927    6.638799   16.282280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298126    8.853144   16.312378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020223    6.634110   16.313850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304016    1.459241   14.202628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584797    3.686437   14.188135    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163573    4.413547   16.271765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575325    2.198277   16.342306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163031    5.914171   14.188491    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447473    8.138207   14.185295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861879   16.281387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443460    6.636910   16.302538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862250   16.269437    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342134    1.777455   19.521057    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288228    2.627161   17.967051    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571152    2.461176   19.878455    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035694    4.569378   19.660941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200338    4.431050   18.586482    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764756    4.011877   19.606798    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405480    4.941555   18.518588    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829523    1.484632   20.283711    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741632    3.068002   20.316375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356333    6.187798   19.670034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353966    7.079542   18.560344    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096503    6.818066   20.100084    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040174    9.018644   19.669930    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199391    8.954879   18.579200    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795151    8.474390   19.699199    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397870    9.310974   18.517728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665912    5.880149   20.060660    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594872    7.604605   20.069735    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497205    2.616389   19.368293    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048180    4.503655   19.583615    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348342    0.400678   19.531697    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302521    2.296587   20.634836    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483637    7.026159   19.566588    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050521    8.916132   19.580094    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335050    4.852127   19.527352    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097944    6.751695   20.449001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:41  -6.08   +inf  -269.542780    2             
iter:   2  23:04:46  -5.68  -3.85  -269.542435    2             
iter:   3  23:05:51  -6.56  -3.94  -269.542109    2             
iter:   4  23:06:55  -7.88  -5.01  -269.542097    2             

Converged after 4 iterations.

Dipole moment: (46.358602, -6.680988, 0.451813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.100592
Potential:     +463.093903
External:        +0.000000
XC:            -125.228678
Entropy (-ST):   -0.522964
Local:          +10.954752
--------------------------
Free energy:   -269.803579
Extrapolated:  -269.542097

Fermi level: -1.95187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23520    0.23611
  0   296     -2.19815    0.23037
  0   297     -2.04623    0.17996
  0   298     -1.68056    0.01555

  1   295     -2.27866    0.24083
  1   296     -2.25086    0.23803
  1   297     -2.15071    0.21989
  1   298     -2.04826    0.18097



Forces in eV/Ang:
  0 Cu    0.00264   -0.00602    0.03008
  1 Cu    0.00332   -0.00080    0.04732
  2 Cu    0.00398    0.00169    0.04647
  3 Cu   -0.00207    0.00082    0.04566
  4 Cu    0.01172   -0.01266   -0.02603
  5 Cu    0.00199    0.00123   -0.00925
  6 Cu   -0.01671   -0.02197   -0.03180
  7 Cu    0.00030   -0.01655   -0.02076
  8 Cu    0.00019   -0.00033    0.00047
  9 Cu    0.00013   -0.00040    0.00080
 10 Cu    0.00005   -0.00042    0.00063
 11 Cu    0.00014   -0.00037    0.00073
 12 Cu    0.00102   -0.00083    0.00118
 13 Cu    0.00036    0.00001   -0.00047
 14 Cu    0.00010   -0.00061    0.00066
 15 Cu   -0.00077   -0.00010    0.00079
 16 Cu   -0.00348    0.00140    0.05148
 17 Cu    0.00145   -0.00047    0.03596
 18 Cu    0.00197    0.00887    0.03068
 19 Cu   -0.00928    0.00025    0.04681
 20 Cu   -0.00972   -0.03254   -0.01227
 21 Cu    0.00271   -0.01685   -0.00861
 22 Cu   -0.01234    0.00051   -0.04948
 23 Cu    0.00006   -0.00015    0.00153
 24 Cu    0.00013   -0.00010    0.00102
 25 Cu    0.00015    0.00001    0.00087
 26 Cu    0.00025    0.00007    0.00095
 27 Cu    0.00027   -0.00041    0.00116
 28 Cu    0.00067   -0.00036    0.00015
 29 Cu    0.00065   -0.00029    0.00044
 30 Cu   -0.00472    0.00151    0.05131
 31 Cu   -0.00014   -0.00141    0.03860
 32 Cu   -0.00257   -0.00478   -0.04748
 33 Cu    0.00276   -0.01649   -0.06717
 34 Cu    0.00032   -0.00017    0.00078
 35 Cu    0.00021   -0.00043    0.00048
 36 Cu   -0.00029   -0.00106    0.00200
 37 Cu    0.00114    0.00125    0.00174
 38 Cu    0.00348    0.00301    0.04521
 39 Cu    0.00908   -0.00014    0.05011
 40 Cu   -0.00612   -0.00959   -0.04816
 41 Cu    0.01164   -0.01278   -0.04031
 42 Cu    0.00905   -0.00927   -0.03249
 43 Cu    0.00024   -0.00011    0.00095
 44 Cu    0.00017   -0.00016    0.00108
 45 Cu    0.00003   -0.00061   -0.00039
 46 Cu   -0.00018   -0.00049    0.00098
 47 Cu   -0.00001   -0.00017    0.00073
 48 H     0.00243    0.00178   -0.00452
 49 H     0.00292    0.00474    0.00223
 50 H     0.00215    0.00050    0.00040
 51 H     0.00269    0.00085    0.00045
 52 H     0.00164   -0.00074    0.00150
 53 H     0.00128    0.00098   -0.00237
 54 H     0.00271    0.00316    0.00107
 55 H    -0.00151    0.00568   -0.00033
 56 H    -0.00397    0.00092   -0.00215
 57 H    -0.00029    0.00095    0.00016
 58 H     0.00088    0.00060   -0.00055
 59 H    -0.00019   -0.00172    0.00012
 60 H     0.00137   -0.00057    0.00027
 61 H     0.00171    0.00168   -0.00075
 62 H    -0.00009    0.00132    0.00076
 63 H     0.00231   -0.00176    0.00001
 64 H     0.00185   -0.00189   -0.00075
 65 H     0.00038    0.00108    0.00146
 66 O     0.00295    0.00210   -0.00035
 67 O     0.00034   -0.00997    0.00128
 68 O     0.00258   -0.00130    0.00036
 69 O     0.00242    0.00345   -0.00281
 70 O    -0.00070    0.00023   -0.00035
 71 O     0.00211    0.00121    0.00048
 72 O     0.00192    0.00177    0.00033
 73 O    -0.00044   -0.00090   -0.00083

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155594    1.469088   14.198228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683235   14.187553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738781    1.466804   14.200262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023869    3.683340   14.203238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304943    4.397849   16.340569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018213    2.183518   16.330386    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415975   16.278854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450415    2.182595   16.298353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734504    5.918583   14.195338    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020466    8.137158   14.197232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301732    5.901368   14.206258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583193    8.143986   14.187923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588929    6.638796   16.282281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298130    8.853142   16.312372    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020228    6.634108   16.313846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304018    1.459240   14.202631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584799    3.686434   14.188136    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163571    4.413539   16.271771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575333    2.198286   16.342310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163032    5.914170   14.188495    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447474    8.138206   14.185300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727743    8.861877   16.281378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443458    6.636907   16.302538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862249   16.269434    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342150    1.777464   19.521030    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288244    2.627191   17.967055    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571167    2.461174   19.878457    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035716    4.569383   19.660942    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200351    4.431045   18.586470    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764762    4.011881   19.606784    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405496    4.941574   18.518587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829465    1.484582   20.283673    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741654    3.067935   20.316389    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356329    6.187807   19.670034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353971    7.079546   18.560332    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096501    6.818056   20.100086    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040192    9.018639   19.669930    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199402    8.954889   18.579194    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795156    8.474406   19.699201    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397884    9.310963   18.517718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665926    5.880143   20.060657    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594872    7.604617   20.069742    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497224    2.616405   19.368312    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048177    4.503588   19.583648    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348353    0.400664   19.531712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302540    2.296754   20.634829    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483637    7.026157   19.566598    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050520    8.916133   19.580098    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335063    4.852138   19.527364    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097941    6.751681   20.448997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:46  -5.95   +inf  -269.542657    2             
iter:   2  23:10:51  -5.55  -3.78  -269.542683    2             
iter:   3  23:11:56  -6.41  -3.89  -269.542063    2             
iter:   4  23:13:00  -7.19  -4.77  -269.542088    2             
iter:   5  23:14:05  -8.34  -5.26  -269.542092    2             

Converged after 5 iterations.

Dipole moment: (46.358520, -6.681343, 0.451934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.090929
Potential:     +463.084668
External:        +0.000000
XC:            -125.229241
Entropy (-ST):   -0.522969
Local:          +10.954895
--------------------------
Free energy:   -269.803576
Extrapolated:  -269.542092

Fermi level: -1.95189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23521    0.23611
  0   296     -2.19816    0.23037
  0   297     -2.04624    0.17995
  0   298     -1.68056    0.01555

  1   295     -2.27866    0.24083
  1   296     -2.25087    0.23803
  1   297     -2.15068    0.21988
  1   298     -2.04827    0.18097



Forces in eV/Ang:
  0 Cu    0.00259   -0.00602    0.02997
  1 Cu    0.00336   -0.00069    0.04713
  2 Cu    0.00393    0.00172    0.04630
  3 Cu   -0.00215    0.00092    0.04545
  4 Cu    0.01170   -0.01267   -0.02616
  5 Cu    0.00192    0.00122   -0.00929
  6 Cu   -0.01666   -0.02203   -0.03185
  7 Cu    0.00037   -0.01656   -0.02079
  8 Cu    0.00005   -0.00018    0.00033
  9 Cu    0.00001   -0.00046    0.00074
 10 Cu    0.00006   -0.00037    0.00048
 11 Cu    0.00022   -0.00043    0.00056
 12 Cu    0.00108   -0.00110    0.00043
 13 Cu    0.00032   -0.00000   -0.00090
 14 Cu    0.00003   -0.00097    0.00014
 15 Cu   -0.00069   -0.00004    0.00030
 16 Cu   -0.00345    0.00133    0.05121
 17 Cu    0.00151   -0.00051    0.03573
 18 Cu    0.00190    0.00886    0.03038
 19 Cu   -0.00930    0.00017    0.04664
 20 Cu   -0.00972   -0.03249   -0.01227
 21 Cu    0.00274   -0.01682   -0.00871
 22 Cu   -0.01234    0.00049   -0.04957
 23 Cu    0.00007   -0.00019    0.00116
 24 Cu    0.00018   -0.00004    0.00063
 25 Cu    0.00026   -0.00005    0.00065
 26 Cu    0.00020    0.00013    0.00063
 27 Cu    0.00024   -0.00049    0.00046
 28 Cu    0.00061   -0.00014   -0.00039
 29 Cu    0.00080   -0.00032   -0.00032
 30 Cu   -0.00461    0.00155    0.05118
 31 Cu   -0.00010   -0.00136    0.03835
 32 Cu   -0.00257   -0.00477   -0.04750
 33 Cu    0.00273   -0.01652   -0.06727
 34 Cu    0.00045   -0.00009    0.00059
 35 Cu    0.00025   -0.00052    0.00037
 36 Cu   -0.00027   -0.00127    0.00135
 37 Cu    0.00114    0.00129    0.00083
 38 Cu    0.00351    0.00297    0.04490
 39 Cu    0.00905   -0.00024    0.04992
 40 Cu   -0.00612   -0.00952   -0.04823
 41 Cu    0.01165   -0.01278   -0.04036
 42 Cu    0.00903   -0.00927   -0.03261
 43 Cu    0.00012   -0.00022    0.00075
 44 Cu    0.00016   -0.00010    0.00067
 45 Cu    0.00009   -0.00020   -0.00080
 46 Cu   -0.00032   -0.00063    0.00023
 47 Cu   -0.00001    0.00015    0.00023
 48 H     0.00269    0.00144   -0.00433
 49 H     0.00289    0.00472    0.00181
 50 H     0.00143    0.00068    0.00085
 51 H     0.00196    0.00081    0.00050
 52 H     0.00137   -0.00072    0.00303
 53 H     0.00155    0.00134   -0.00227
 54 H     0.00273    0.00315    0.00166
 55 H     0.00299    0.01271    0.00303
 56 H    -0.00756    0.00613   -0.00422
 57 H    -0.00005    0.00060    0.00024
 58 H     0.00095    0.00058    0.00020
 59 H    -0.00015   -0.00167    0.00014
 60 H     0.00050   -0.00044    0.00038
 61 H     0.00171    0.00173   -0.00052
 62 H    -0.00052    0.00063    0.00093
 63 H     0.00229   -0.00176    0.00091
 64 H     0.00161   -0.00216   -0.00080
 65 H     0.00064    0.00052    0.00165
 66 O     0.00376    0.00156    0.00086
 67 O     0.00115   -0.00918   -0.00154
 68 O     0.00310    0.00005   -0.00094
 69 O     0.00290   -0.01513   -0.00381
 70 O    -0.00120    0.00085   -0.00124
 71 O     0.00331    0.00140    0.00009
 72 O     0.00164    0.00139   -0.00025
 73 O    -0.00054    0.00013   -0.00073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155595    1.469086   14.198230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683231   14.187558    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738782    1.466801   14.200266    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023871    3.683337   14.203242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304952    4.397840   16.340571    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018216    2.183518   16.330376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415968   16.278851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450409    2.182595   16.298353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734504    5.918582   14.195347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020467    8.137158   14.197237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301733    5.901367   14.206263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583195    8.143988   14.187928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588931    6.638792   16.282282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298135    8.853140   16.312367    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020234    6.634106   16.313842    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304021    1.459238   14.202635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584801    3.686431   14.188138    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163569    4.413529   16.271779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575342    2.198297   16.342315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163033    5.914169   14.188501    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447476    8.138205   14.185305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727744    8.861874   16.281367    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443456    6.636902   16.302538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862249   16.269432    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342169    1.777475   19.520998    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288263    2.627229   17.967059    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571186    2.461174   19.878462    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035740    4.569390   19.660944    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200367    4.431039   18.586463    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764771    4.011887   19.606765    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405516    4.941597   18.518590    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829412    1.484554   20.283641    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741663    3.067879   20.316396    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356324    6.187817   19.670034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353976    7.079551   18.560321    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096498    6.818043   20.100087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040210    9.018634   19.669931    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199415    8.954902   18.579186    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795160    8.474422   19.699205    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397902    9.310950   18.517710    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665942    5.880133   20.060652    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594873    7.604630   20.069752    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497249    2.616424   19.368334    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048176    4.503507   19.583679    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348368    0.400649   19.531726    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302562    2.296894   20.634816    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483634    7.026157   19.566605    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050525    8.916136   19.580102    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335079    4.852151   19.527375    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097937    6.751668   20.448991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:55  -6.40   +inf  -269.542195    2             
iter:   2  23:17:00  -6.11  -4.06  -269.542257    2             
iter:   3  23:18:05  -6.94  -4.17  -269.542064    2             
iter:   4  23:19:09  -7.75  -4.98  -269.542075    2             

Converged after 4 iterations.

Dipole moment: (46.358499, -6.682273, 0.452670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.015317
Potential:     +463.016108
External:        +0.000000
XC:            -125.236319
Entropy (-ST):   -0.522997
Local:          +10.954951
--------------------------
Free energy:   -269.803573
Extrapolated:  -269.542075

Fermi level: -1.95162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23491    0.23611
  0   296     -2.19790    0.23037
  0   297     -2.04599    0.17996
  0   298     -1.68024    0.01554

  1   295     -2.27837    0.24082
  1   296     -2.25059    0.23803
  1   297     -2.15034    0.21986
  1   298     -2.04796    0.18095



Forces in eV/Ang:
  0 Cu    0.00262   -0.00598    0.02903
  1 Cu    0.00334   -0.00080    0.04637
  2 Cu    0.00400    0.00167    0.04553
  3 Cu   -0.00211    0.00084    0.04468
  4 Cu    0.01171   -0.01262   -0.02671
  5 Cu    0.00194    0.00122   -0.00984
  6 Cu   -0.01667   -0.02196   -0.03259
  7 Cu    0.00033   -0.01657   -0.02145
  8 Cu    0.00025   -0.00031   -0.00026
  9 Cu   -0.00004   -0.00044    0.00011
 10 Cu    0.00009   -0.00032   -0.00009
 11 Cu    0.00025   -0.00037   -0.00003
 12 Cu    0.00110   -0.00114   -0.00108
 13 Cu    0.00041    0.00005   -0.00270
 14 Cu    0.00003   -0.00069   -0.00198
 15 Cu   -0.00056   -0.00014   -0.00161
 16 Cu   -0.00348    0.00136    0.05050
 17 Cu    0.00147   -0.00046    0.03495
 18 Cu    0.00195    0.00888    0.02968
 19 Cu   -0.00925    0.00019    0.04585
 20 Cu   -0.00966   -0.03252   -0.01289
 21 Cu    0.00269   -0.01688   -0.00934
 22 Cu   -0.01231    0.00051   -0.05025
 23 Cu    0.00009    0.00000    0.00058
 24 Cu    0.00018   -0.00009    0.00015
 25 Cu    0.00009   -0.00011    0.00011
 26 Cu    0.00023    0.00022    0.00011
 27 Cu    0.00032   -0.00037   -0.00140
 28 Cu    0.00056   -0.00043   -0.00225
 29 Cu    0.00066   -0.00029   -0.00209
 30 Cu   -0.00471    0.00151    0.05037
 31 Cu   -0.00013   -0.00137    0.03762
 32 Cu   -0.00254   -0.00478   -0.04829
 33 Cu    0.00273   -0.01649   -0.06804
 34 Cu    0.00020   -0.00024   -0.00008
 35 Cu    0.00024   -0.00027   -0.00040
 36 Cu   -0.00033   -0.00109   -0.00042
 37 Cu    0.00101    0.00141   -0.00093
 38 Cu    0.00350    0.00297    0.04426
 39 Cu    0.00903   -0.00019    0.04923
 40 Cu   -0.00619   -0.00957   -0.04884
 41 Cu    0.01164   -0.01277   -0.04101
 42 Cu    0.00904   -0.00929   -0.03321
 43 Cu    0.00027   -0.00017    0.00018
 44 Cu    0.00013   -0.00020    0.00016
 45 Cu    0.00004   -0.00044   -0.00300
 46 Cu   -0.00024   -0.00056   -0.00145
 47 Cu    0.00005   -0.00021   -0.00185
 48 H     0.00280    0.00153   -0.00426
 49 H     0.00288    0.00483    0.00122
 50 H     0.00142    0.00117    0.00092
 51 H     0.00139    0.00071    0.00064
 52 H     0.00121   -0.00078    0.00417
 53 H     0.00163    0.00144   -0.00220
 54 H     0.00279    0.00321    0.00177
 55 H     0.00600    0.01785    0.00525
 56 H    -0.01062    0.01101   -0.00601
 57 H     0.00018    0.00030    0.00032
 58 H     0.00100    0.00057    0.00056
 59 H    -0.00006   -0.00172    0.00011
 60 H    -0.00009   -0.00042    0.00045
 61 H     0.00169    0.00172   -0.00033
 62 H    -0.00086   -0.00001    0.00111
 63 H     0.00233   -0.00185    0.00135
 64 H     0.00145   -0.00244   -0.00083
 65 H     0.00073    0.00013    0.00170
 66 O     0.00447    0.00175    0.00493
 67 O     0.00158   -0.00904   -0.00153
 68 O     0.00355    0.00027   -0.00041
 69 O     0.00195   -0.02413   -0.00439
 70 O    -0.00120    0.00091   -0.00049
 71 O     0.00393    0.00174    0.00146
 72 O     0.00148    0.00138    0.00030
 73 O    -0.00041    0.00026   -0.00061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155596    1.469084   14.198232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683227   14.187564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738783    1.466797   14.200269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023873    3.683333   14.203246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304962    4.397829   16.340572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018219    2.183519   16.330363    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415960   16.278845    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450403    2.182595   16.298350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734505    5.918581   14.195357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020469    8.137157   14.197243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301735    5.901367   14.206269    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583197    8.143989   14.187933    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588934    6.638788   16.282280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298141    8.853137   16.312357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020241    6.634103   16.313834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304024    1.459237   14.202638    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584803    3.686427   14.188140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163566    4.413517   16.271787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575352    2.198310   16.342318    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163035    5.914167   14.188506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447477    8.138204   14.185311    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727744    8.861871   16.281352    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443453    6.636897   16.302536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862248   16.269427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342194    1.777489   19.520958    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288288    2.627275   17.967068    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571206    2.461176   19.878467    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035766    4.569398   19.660947    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200384    4.431031   18.586464    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764782    4.011896   19.606743    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405541    4.941627   18.518595    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829369    1.484556   20.283617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741654    3.067843   20.316392    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356320    6.187828   19.670035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353984    7.079557   18.560311    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096495    6.818028   20.100088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040229    9.018628   19.669933    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199431    8.954918   18.579178    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795162    8.474439   19.699211    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397924    9.310934   18.517704    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665961    5.880119   20.060647    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594875    7.604643   20.069765    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497282    2.616446   19.368363    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048177    4.503411   19.583707    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348390    0.400636   19.531739    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302589    2.296992   20.634795    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483630    7.026158   19.566611    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050536    8.916142   19.580109    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335097    4.852166   19.527387    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097933    6.751655   20.448985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:05  -6.15   +inf  -269.542616    2             
iter:   2  23:23:10  -5.77  -3.89  -269.542348    2             
iter:   3  23:24:15  -6.63  -4.00  -269.542099    2             
iter:   4  23:25:19  -7.61  -4.91  -269.542088    2             

Converged after 4 iterations.

Dipole moment: (46.358187, -6.682927, 0.451664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.097913
Potential:     +463.090227
External:        +0.000000
XC:            -125.228000
Entropy (-ST):   -0.522967
Local:          +10.955082
--------------------------
Free energy:   -269.803571
Extrapolated:  -269.542088

Fermi level: -1.95199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23530    0.23611
  0   296     -2.19825    0.23037
  0   297     -2.04634    0.17995
  0   298     -1.68068    0.01555

  1   295     -2.27877    0.24083
  1   296     -2.25097    0.23803
  1   297     -2.15083    0.21989
  1   298     -2.04838    0.18098



Forces in eV/Ang:
  0 Cu    0.00257   -0.00603    0.03023
  1 Cu    0.00336   -0.00067    0.04741
  2 Cu    0.00394    0.00172    0.04660
  3 Cu   -0.00217    0.00095    0.04572
  4 Cu    0.01170   -0.01266   -0.02593
  5 Cu    0.00191    0.00120   -0.00906
  6 Cu   -0.01664   -0.02201   -0.03163
  7 Cu    0.00038   -0.01658   -0.02055
  8 Cu    0.00005   -0.00020    0.00031
  9 Cu    0.00001   -0.00041    0.00067
 10 Cu    0.00006   -0.00032    0.00052
 11 Cu    0.00023   -0.00039    0.00057
 12 Cu    0.00097   -0.00099    0.00076
 13 Cu    0.00029   -0.00010   -0.00044
 14 Cu    0.00008   -0.00090    0.00045
 15 Cu   -0.00060   -0.00011    0.00070
 16 Cu   -0.00344    0.00134    0.05151
 17 Cu    0.00153   -0.00052    0.03600
 18 Cu    0.00189    0.00888    0.03065
 19 Cu   -0.00931    0.00015    0.04694
 20 Cu   -0.00970   -0.03251   -0.01204
 21 Cu    0.00272   -0.01682   -0.00849
 22 Cu   -0.01233    0.00048   -0.04934
 23 Cu    0.00009   -0.00020    0.00105
 24 Cu    0.00021   -0.00006    0.00060
 25 Cu    0.00023   -0.00008    0.00058
 26 Cu    0.00018    0.00009    0.00057
 27 Cu    0.00022   -0.00043    0.00076
 28 Cu    0.00058   -0.00005    0.00011
 29 Cu    0.00072   -0.00030    0.00014
 30 Cu   -0.00461    0.00155    0.05148
 31 Cu   -0.00008   -0.00135    0.03863
 32 Cu   -0.00257   -0.00478   -0.04730
 33 Cu    0.00272   -0.01651   -0.06709
 34 Cu    0.00042   -0.00009    0.00057
 35 Cu    0.00022   -0.00046    0.00039
 36 Cu   -0.00024   -0.00119    0.00163
 37 Cu    0.00100    0.00106    0.00120
 38 Cu    0.00351    0.00297    0.04520
 39 Cu    0.00903   -0.00026    0.05022
 40 Cu   -0.00613   -0.00955   -0.04803
 41 Cu    0.01164   -0.01279   -0.04009
 42 Cu    0.00904   -0.00926   -0.03243
 43 Cu    0.00012   -0.00025    0.00070
 44 Cu    0.00014   -0.00011    0.00064
 45 Cu    0.00015   -0.00016   -0.00033
 46 Cu   -0.00024   -0.00057    0.00062
 47 Cu   -0.00005    0.00016    0.00068
 48 H     0.00296    0.00130   -0.00410
 49 H     0.00295    0.00480    0.00179
 50 H     0.00108    0.00115    0.00113
 51 H     0.00069    0.00061    0.00068
 52 H     0.00103   -0.00085    0.00521
 53 H     0.00185    0.00168   -0.00209
 54 H     0.00281    0.00321    0.00248
 55 H     0.00876    0.02142    0.00719
 56 H    -0.01227    0.01350   -0.00709
 57 H     0.00033    0.00009    0.00039
 58 H     0.00106    0.00057    0.00134
 59 H     0.00002   -0.00160    0.00009
 60 H    -0.00053   -0.00032    0.00055
 61 H     0.00170    0.00176    0.00028
 62 H    -0.00111   -0.00039    0.00123
 63 H     0.00231   -0.00183    0.00230
 64 H     0.00131   -0.00248   -0.00080
 65 H     0.00090   -0.00019    0.00178
 66 O     0.00421    0.00138   -0.00032
 67 O     0.00252   -0.00816   -0.00517
 68 O     0.00409    0.00118   -0.00290
 69 O     0.00243   -0.03817   -0.00517
 70 O    -0.00173    0.00151   -0.00266
 71 O     0.00490    0.00172   -0.00061
 72 O     0.00151    0.00135   -0.00150
 73 O    -0.00055    0.00091   -0.00071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155598    1.469081   14.198234    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683222   14.187570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738784    1.466793   14.200273    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023875    3.683328   14.203252    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304975    4.397816   16.340574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018223    2.183519   16.330348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728897    4.415951   16.278840    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450395    2.182594   16.298348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734506    5.918580   14.195369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020471    8.137156   14.197250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301737    5.901366   14.206275    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583199    8.143991   14.187939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588937    6.638783   16.282281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298148    8.853134   16.312348    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020249    6.634099   16.313826    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304028    1.459235   14.202643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584806    3.686422   14.188141    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163563    4.413503   16.271797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575365    2.198325   16.342323    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163037    5.914165   14.188513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447479    8.138202   14.185318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727745    8.861867   16.281336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443450    6.636890   16.302535    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862248   16.269424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342224    1.777506   19.520911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288317    2.627330   17.967076    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571229    2.461180   19.878475    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035794    4.569408   19.660951    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200403    4.431022   18.586474    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764797    4.011907   19.606718    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405572    4.941662   18.518605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829344    1.484599   20.283608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741622    3.067832   20.316376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356317    6.187839   19.670036    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353993    7.079564   18.560303    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096493    6.818010   20.100090    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040246    9.018621   19.669936    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199451    8.954936   18.579170    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795162    8.474455   19.699219    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397949    9.310915   18.517702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665982    5.880101   20.060639    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594879    7.604656   20.069781    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497323    2.616470   19.368392    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048183    4.503301   19.583724    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348419    0.400625   19.531746    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302619    2.297017   20.634766    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483623    7.026161   19.566612    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050557    8.916152   19.580115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335118    4.852184   19.527396    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097927    6.751644   20.448977    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:01  -6.03   +inf  -269.542577    2             
iter:   2  23:29:05  -5.61  -3.82  -269.542617    2             
iter:   3  23:30:10  -6.49  -3.91  -269.542061    1             
iter:   4  23:31:15  -7.85  -4.96  -269.542069    2             

Converged after 4 iterations.

Dipole moment: (46.358004, -6.684200, 0.452818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -617.978619
Potential:     +462.982180
External:        +0.000000
XC:            -125.239535
Entropy (-ST):   -0.523010
Local:          +10.955410
--------------------------
Free energy:   -269.803575
Extrapolated:  -269.542069

Fermi level: -1.95164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23494    0.23611
  0   296     -2.19791    0.23037
  0   297     -2.04601    0.17996
  0   298     -1.68024    0.01554

  1   295     -2.27840    0.24082
  1   296     -2.25060    0.23803
  1   297     -2.15032    0.21985
  1   298     -2.04797    0.18094



Forces in eV/Ang:
  0 Cu    0.00263   -0.00598    0.02867
  1 Cu    0.00334   -0.00082    0.04599
  2 Cu    0.00400    0.00166    0.04513
  3 Cu   -0.00209    0.00081    0.04432
  4 Cu    0.01171   -0.01265   -0.02695
  5 Cu    0.00195    0.00122   -0.01007
  6 Cu   -0.01669   -0.02198   -0.03288
  7 Cu    0.00033   -0.01657   -0.02173
  8 Cu    0.00024   -0.00030   -0.00031
  9 Cu   -0.00004   -0.00038    0.00002
 10 Cu    0.00007   -0.00028   -0.00024
 11 Cu    0.00022   -0.00029   -0.00012
 12 Cu    0.00103   -0.00102   -0.00160
 13 Cu    0.00037    0.00002   -0.00320
 14 Cu    0.00003   -0.00055   -0.00247
 15 Cu   -0.00044   -0.00019   -0.00222
 16 Cu   -0.00349    0.00136    0.05012
 17 Cu    0.00145   -0.00044    0.03457
 18 Cu    0.00197    0.00887    0.02928
 19 Cu   -0.00924    0.00021    0.04546
 20 Cu   -0.00968   -0.03251   -0.01314
 21 Cu    0.00269   -0.01685   -0.00958
 22 Cu   -0.01231    0.00052   -0.05049
 23 Cu    0.00008    0.00002    0.00043
 24 Cu    0.00015   -0.00013   -0.00003
 25 Cu    0.00013   -0.00012    0.00005
 26 Cu    0.00024    0.00014    0.00000
 27 Cu    0.00035   -0.00039   -0.00198
 28 Cu    0.00051   -0.00048   -0.00278
 29 Cu    0.00059   -0.00036   -0.00261
 30 Cu   -0.00472    0.00151    0.04997
 31 Cu   -0.00015   -0.00140    0.03720
 32 Cu   -0.00254   -0.00479   -0.04858
 33 Cu    0.00276   -0.01651   -0.06833
 34 Cu    0.00022   -0.00024   -0.00020
 35 Cu    0.00025   -0.00019   -0.00044
 36 Cu   -0.00028   -0.00089   -0.00100
 37 Cu    0.00088    0.00133   -0.00139
 38 Cu    0.00350    0.00297    0.04387
 39 Cu    0.00904   -0.00017    0.04886
 40 Cu   -0.00618   -0.00955   -0.04908
 41 Cu    0.01166   -0.01276   -0.04125
 42 Cu    0.00906   -0.00929   -0.03342
 43 Cu    0.00025   -0.00018    0.00015
 44 Cu    0.00012   -0.00025    0.00001
 45 Cu    0.00001   -0.00048   -0.00333
 46 Cu   -0.00023   -0.00057   -0.00203
 47 Cu    0.00013   -0.00029   -0.00238
 48 H     0.00312    0.00128   -0.00392
 49 H     0.00296    0.00491    0.00090
 50 H     0.00138    0.00126    0.00102
 51 H     0.00026    0.00043    0.00067
 52 H     0.00105   -0.00102    0.00521
 53 H     0.00186    0.00161   -0.00204
 54 H     0.00289    0.00332    0.00216
 55 H     0.00912    0.02105    0.00734
 56 H    -0.01263    0.01426   -0.00749
 57 H     0.00045   -0.00005    0.00038
 58 H     0.00104    0.00058    0.00126
 59 H     0.00011   -0.00154   -0.00000
 60 H    -0.00048   -0.00034    0.00053
 61 H     0.00170    0.00173    0.00059
 62 H    -0.00123   -0.00072    0.00127
 63 H     0.00243   -0.00189    0.00225
 64 H     0.00123   -0.00246   -0.00077
 65 H     0.00086   -0.00028    0.00164
 66 O     0.00468    0.00204    0.00514
 67 O     0.00340   -0.00834   -0.00423
 68 O     0.00445    0.00133   -0.00228
 69 O     0.00099   -0.04421   -0.00556
 70 O    -0.00164    0.00151   -0.00167
 71 O     0.00499    0.00156    0.00052
 72 O     0.00127    0.00126   -0.00075
 73 O    -0.00043    0.00074   -0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155600    1.469078   14.198236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683216   14.187576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738785    1.466789   14.200277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023878    3.683323   14.203257    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304990    4.397802   16.340573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018228    2.183519   16.330327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728898    4.415940   16.278830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450387    2.182593   16.298342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734507    5.918579   14.195382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020473    8.137156   14.197256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301739    5.901365   14.206281    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583202    8.143994   14.187946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588940    6.638777   16.282276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298156    8.853130   16.312333    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020259    6.634095   16.313813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304032    1.459233   14.202648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584809    3.686417   14.188143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163559    4.413488   16.271806    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575379    2.198343   16.342325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163040    5.914162   14.188521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447481    8.138201   14.185325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727746    8.861862   16.281313    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443447    6.636882   16.302529    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862247   16.269415    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342260    1.777524   19.520854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288354    2.627394   17.967093    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571253    2.461186   19.878485    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035822    4.569418   19.660957    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200424    4.431010   18.586495    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764816    4.011922   19.606687    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405608    4.941704   18.518620    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829339    1.484688   20.283615    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741563    3.067853   20.316343    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356315    6.187850   19.670039    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354005    7.079572   18.560299    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096491    6.817989   20.100092    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040262    9.018614   19.669939    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199474    8.954959   18.579164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795159    8.474469   19.699230    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397981    9.310892   18.517706    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666005    5.880077   20.060630    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594885    7.604668   20.069800    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497373    2.616498   19.368430    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048197    4.503172   19.583733    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348457    0.400617   19.531748    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302652    2.296945   20.634723    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483611    7.026169   19.566610    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050588    8.916165   19.580121    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335141    4.852204   19.527403    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097921    6.751635   20.448969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:57  -5.83   +inf  -269.543213    2             
iter:   2  23:34:02  -5.44  -3.72  -269.542724    2             
iter:   3  23:35:07  -6.29  -3.84  -269.542136    2             
iter:   4  23:36:11  -7.10  -4.70  -269.542092    2             
iter:   5  23:37:16  -8.31  -5.17  -269.542085    2             

Converged after 5 iterations.

Dipole moment: (46.357660, -6.685248, 0.452345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.035144
Potential:     +463.033421
External:        +0.000000
XC:            -125.234481
Entropy (-ST):   -0.522995
Local:          +10.955616
--------------------------
Free energy:   -269.803583
Extrapolated:  -269.542085

Fermi level: -1.95186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23519    0.23611
  0   296     -2.19812    0.23037
  0   297     -2.04621    0.17995
  0   298     -1.68050    0.01554

  1   295     -2.27864    0.24083
  1   296     -2.25082    0.23803
  1   297     -2.15058    0.21986
  1   298     -2.04822    0.18096



Forces in eV/Ang:
  0 Cu    0.00258   -0.00600    0.02911
  1 Cu    0.00337   -0.00073    0.04640
  2 Cu    0.00397    0.00169    0.04561
  3 Cu   -0.00217    0.00091    0.04466
  4 Cu    0.01171   -0.01261   -0.02667
  5 Cu    0.00190    0.00121   -0.00982
  6 Cu   -0.01662   -0.02199   -0.03250
  7 Cu    0.00040   -0.01658   -0.02137
  8 Cu    0.00012   -0.00020   -0.00024
  9 Cu   -0.00008   -0.00039    0.00004
 10 Cu    0.00010   -0.00021   -0.00012
 11 Cu    0.00031   -0.00033   -0.00005
 12 Cu    0.00089   -0.00105   -0.00033
 13 Cu    0.00035   -0.00014   -0.00155
 14 Cu    0.00011   -0.00077   -0.00094
 15 Cu   -0.00038   -0.00022   -0.00058
 16 Cu   -0.00345    0.00133    0.05049
 17 Cu    0.00152   -0.00049    0.03497
 18 Cu    0.00190    0.00888    0.02967
 19 Cu   -0.00927    0.00014    0.04592
 20 Cu   -0.00965   -0.03249   -0.01278
 21 Cu    0.00269   -0.01686   -0.00926
 22 Cu   -0.01230    0.00049   -0.05014
 23 Cu    0.00011   -0.00012    0.00028
 24 Cu    0.00025   -0.00008   -0.00010
 25 Cu    0.00018   -0.00022   -0.00002
 26 Cu    0.00019    0.00013   -0.00009
 27 Cu    0.00027   -0.00038   -0.00052
 28 Cu    0.00052   -0.00008   -0.00103
 29 Cu    0.00062   -0.00036   -0.00101
 30 Cu   -0.00464    0.00155    0.05047
 31 Cu   -0.00009   -0.00135    0.03766
 32 Cu   -0.00256   -0.00475   -0.04821
 33 Cu    0.00270   -0.01650   -0.06800
 34 Cu    0.00031   -0.00012   -0.00009
 35 Cu    0.00022   -0.00027   -0.00033
 36 Cu   -0.00021   -0.00103    0.00032
 37 Cu    0.00076    0.00100    0.00016
 38 Cu    0.00352    0.00295    0.04424
 39 Cu    0.00901   -0.00025    0.04926
 40 Cu   -0.00618   -0.00956   -0.04880
 41 Cu    0.01165   -0.01280   -0.04091
 42 Cu    0.00905   -0.00928   -0.03318
 43 Cu    0.00016   -0.00031    0.00007
 44 Cu    0.00007   -0.00019   -0.00008
 45 Cu    0.00017   -0.00016   -0.00146
 46 Cu   -0.00018   -0.00060   -0.00054
 47 Cu   -0.00002    0.00004   -0.00061
 48 H     0.00336    0.00077   -0.00357
 49 H     0.00296    0.00488    0.00110
 50 H     0.00117    0.00089    0.00115
 51 H    -0.00020    0.00021    0.00067
 52 H     0.00116   -0.00126    0.00452
 53 H     0.00204    0.00178   -0.00187
 54 H     0.00289    0.00334    0.00230
 55 H     0.00790    0.01717    0.00619
 56 H    -0.00983    0.01083   -0.00609
 57 H     0.00043    0.00003    0.00040
 58 H     0.00098    0.00063    0.00147
 59 H     0.00017   -0.00132   -0.00004
 60 H    -0.00011   -0.00036    0.00050
 61 H     0.00168    0.00168    0.00119
 62 H    -0.00104   -0.00048    0.00124
 63 H     0.00244   -0.00185    0.00245
 64 H     0.00123   -0.00205   -0.00056
 65 H     0.00080   -0.00025    0.00144
 66 O     0.00396    0.00208    0.00217
 67 O     0.00413   -0.00727   -0.00496
 68 O     0.00433    0.00186   -0.00338
 69 O     0.00151   -0.04250   -0.00522
 70 O    -0.00185    0.00180   -0.00250
 71 O     0.00456    0.00087   -0.00134
 72 O     0.00128    0.00120   -0.00116
 73 O    -0.00067    0.00049   -0.00053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155602    1.469074   14.198237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683209   14.187583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738786    1.466783   14.200281    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023882    3.683316   14.203261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305007    4.397784   16.340570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018234    2.183519   16.330301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728899    4.415927   16.278817    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450377    2.182591   16.298334    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734508    5.918577   14.195396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020476    8.137154   14.197263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301742    5.901363   14.206287    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583206    8.143996   14.187952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588945    6.638770   16.282271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298165    8.853126   16.312315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020270    6.634090   16.313797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304037    1.459230   14.202652    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584813    3.686411   14.188143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163554    4.413469   16.271815    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575396    2.198364   16.342328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163043    5.914159   14.188528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447483    8.138198   14.185332    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727747    8.861857   16.281286    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443443    6.636873   16.302522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862247   16.269405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342306    1.777545   19.520788    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288400    2.627470   17.967115    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571279    2.461195   19.878497    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035849    4.569428   19.660965    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200448    4.430995   18.586529    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764841    4.011943   19.606652    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405652    4.941755   18.518641    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829355    1.484823   20.283638    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741478    3.067903   20.316293    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356313    6.187861   19.670042    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354019    7.079582   18.560298    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096489    6.817964   20.100093    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040278    9.018606   19.669945    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199501    8.954986   18.579161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795154    8.474482   19.699244    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398018    9.310863   18.517715    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666032    5.880048   20.060620    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594893    7.604680   20.069823    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497433    2.616530   19.368473    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048222    4.503024   19.583727    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348507    0.400614   19.531742    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302690    2.296758   20.634666    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483595    7.026181   19.566600    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050632    8.916180   19.580124    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335168    4.852227   19.527407    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097913    6.751627   20.448959    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:07  -6.53   +inf  -269.542328    2             
iter:   2  23:40:12  -6.23  -4.12  -269.542187    2             
iter:   3  23:41:16  -7.10  -4.22  -269.542115    2             
iter:   4  23:42:21  -7.64  -5.16  -269.542101    2             

Converged after 4 iterations.

Dipole moment: (46.357214, -6.686539, 0.451996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.058328
Potential:     +463.054283
External:        +0.000000
XC:            -125.232593
Entropy (-ST):   -0.522988
Local:          +10.956031
--------------------------
Free energy:   -269.803595
Extrapolated:  -269.542101

Fermi level: -1.95196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23532    0.23612
  0   296     -2.19821    0.23037
  0   297     -2.04630    0.17994
  0   298     -1.68062    0.01555

  1   295     -2.27876    0.24083
  1   296     -2.25093    0.23803
  1   297     -2.15074    0.21988
  1   298     -2.04834    0.18097



Forces in eV/Ang:
  0 Cu    0.00262   -0.00602    0.02937
  1 Cu    0.00335   -0.00075    0.04665
  2 Cu    0.00397    0.00168    0.04582
  3 Cu   -0.00212    0.00087    0.04494
  4 Cu    0.01172   -0.01264   -0.02636
  5 Cu    0.00194    0.00121   -0.00953
  6 Cu   -0.01669   -0.02197   -0.03222
  7 Cu    0.00037   -0.01656   -0.02109
  8 Cu    0.00015   -0.00027    0.00042
  9 Cu    0.00006   -0.00027    0.00066
 10 Cu    0.00005   -0.00026    0.00050
 11 Cu    0.00019   -0.00022    0.00055
 12 Cu    0.00078   -0.00066    0.00044
 13 Cu    0.00021   -0.00012   -0.00086
 14 Cu    0.00015   -0.00053    0.00006
 15 Cu   -0.00036   -0.00019    0.00019
 16 Cu   -0.00348    0.00136    0.05079
 17 Cu    0.00148   -0.00048    0.03525
 18 Cu    0.00195    0.00889    0.02997
 19 Cu   -0.00927    0.00019    0.04615
 20 Cu   -0.00968   -0.03253   -0.01253
 21 Cu    0.00271   -0.01684   -0.00895
 22 Cu   -0.01233    0.00050   -0.04984
 23 Cu    0.00011   -0.00015    0.00101
 24 Cu    0.00017   -0.00017    0.00063
 25 Cu    0.00015   -0.00013    0.00066
 26 Cu    0.00021   -0.00008    0.00063
 27 Cu    0.00028   -0.00041    0.00045
 28 Cu    0.00051   -0.00024   -0.00035
 29 Cu    0.00049   -0.00038   -0.00019
 30 Cu   -0.00469    0.00153    0.05067
 31 Cu   -0.00012   -0.00138    0.03791
 32 Cu   -0.00257   -0.00479   -0.04790
 33 Cu    0.00277   -0.01648   -0.06769
 34 Cu    0.00031   -0.00013    0.00060
 35 Cu    0.00019   -0.00024    0.00040
 36 Cu   -0.00013   -0.00076    0.00120
 37 Cu    0.00075    0.00091    0.00117
 38 Cu    0.00350    0.00299    0.04453
 39 Cu    0.00904   -0.00021    0.04948
 40 Cu   -0.00614   -0.00958   -0.04849
 41 Cu    0.01166   -0.01281   -0.04054
 42 Cu    0.00906   -0.00927   -0.03284
 43 Cu    0.00017   -0.00025    0.00079
 44 Cu    0.00011   -0.00022    0.00068
 45 Cu    0.00011   -0.00039   -0.00047
 46 Cu   -0.00011   -0.00050    0.00025
 47 Cu    0.00006   -0.00013    0.00022
 48 H     0.00345    0.00074   -0.00335
 49 H     0.00309    0.00497    0.00135
 50 H     0.00178    0.00038    0.00083
 51 H    -0.00007   -0.00015    0.00053
 52 H     0.00144   -0.00168    0.00293
 53 H     0.00197    0.00151   -0.00181
 54 H     0.00298    0.00347    0.00187
 55 H     0.00374    0.00820    0.00276
 56 H    -0.00522    0.00437   -0.00381
 57 H     0.00027    0.00032    0.00030
 58 H     0.00088    0.00069    0.00108
 59 H     0.00023   -0.00111   -0.00016
 60 H     0.00088   -0.00044    0.00037
 61 H     0.00173    0.00167    0.00167
 62 H    -0.00061    0.00008    0.00107
 63 H     0.00263   -0.00187    0.00194
 64 H     0.00139   -0.00151   -0.00036
 65 H     0.00057    0.00015    0.00107
 66 O     0.00319    0.00306   -0.00059
 67 O     0.00462   -0.00774   -0.00450
 68 O     0.00438    0.00122   -0.00408
 69 O     0.00051   -0.03509   -0.00490
 70 O    -0.00159    0.00163   -0.00315
 71 O     0.00373    0.00020   -0.00270
 72 O     0.00158    0.00147   -0.00206
 73 O    -0.00051   -0.00044   -0.00053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155605    1.469069   14.198239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683201   14.187592    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738787    1.466777   14.200286    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023887    3.683309   14.203268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305026    4.397764   16.340569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018241    2.183519   16.330272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728900    4.415912   16.278804    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450367    2.182589   16.298327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734510    5.918575   14.195413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020479    8.137153   14.197271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301745    5.901361   14.206296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583210    8.143999   14.187960    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588950    6.638762   16.282267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298176    8.853121   16.312296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020283    6.634084   16.313780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304044    1.459227   14.202658    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584817    3.686404   14.188144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163549    4.413448   16.271829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575415    2.198387   16.342335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163047    5.914155   14.188538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447485    8.138195   14.185341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727749    8.861851   16.281257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443438    6.636862   16.302516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158107    8.862246   16.269395    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342364    1.777568   19.520710    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288456    2.627565   17.967139    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571313    2.461205   19.878513    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035876    4.569438   19.660974    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200477    4.430975   18.586573    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764872    4.011968   19.606610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405707    4.941819   18.518668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829385    1.484987   20.283671    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741374    3.067969   20.316229    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356313    6.187873   19.670047    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354036    7.079594   18.560301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096488    6.817935   20.100094    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040297    9.018597   19.669951    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199534    8.955019   18.579164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795146    8.474495   19.699262    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398065    9.310828   18.517732    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666064    5.880013   20.060608    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594904    7.604691   20.069850    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497505    2.616575   19.368515    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048264    4.502849   19.583706    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348572    0.400616   19.531720    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302728    2.296444   20.634592    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483574    7.026199   19.566579    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050689    8.916196   19.580118    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335201    4.852256   19.527404    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097903    6.751618   20.448947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:17  -6.45   +inf  -269.542279    2             
iter:   2  23:47:22  -6.16  -4.09  -269.542299    2             
iter:   3  23:48:27  -7.03  -4.17  -269.542117    2             
iter:   4  23:49:31  -8.02  -5.18  -269.542106    2             

Converged after 4 iterations.

Dipole moment: (46.356681, -6.687522, 0.452303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.046255
Potential:     +463.044032
External:        +0.000000
XC:            -125.234980
Entropy (-ST):   -0.522989
Local:          +10.956591
--------------------------
Free energy:   -269.803601
Extrapolated:  -269.542106

Fermi level: -1.95188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23523    0.23612
  0   296     -2.19811    0.23037
  0   297     -2.04620    0.17994
  0   298     -1.68053    0.01555

  1   295     -2.27868    0.24083
  1   296     -2.25083    0.23802
  1   297     -2.15059    0.21986
  1   298     -2.04826    0.18097



Forces in eV/Ang:
  0 Cu    0.00258   -0.00603    0.02914
  1 Cu    0.00335   -0.00070    0.04630
  2 Cu    0.00396    0.00169    0.04553
  3 Cu   -0.00216    0.00091    0.04461
  4 Cu    0.01170   -0.01263   -0.02658
  5 Cu    0.00192    0.00120   -0.00975
  6 Cu   -0.01663   -0.02200   -0.03240
  7 Cu    0.00040   -0.01658   -0.02126
  8 Cu    0.00004   -0.00014   -0.00000
  9 Cu   -0.00002   -0.00030    0.00021
 10 Cu    0.00009   -0.00018    0.00008
 11 Cu    0.00025   -0.00023    0.00011
 12 Cu    0.00069   -0.00079   -0.00000
 13 Cu    0.00022   -0.00022   -0.00112
 14 Cu    0.00015   -0.00063   -0.00043
 15 Cu   -0.00021   -0.00024   -0.00020
 16 Cu   -0.00345    0.00135    0.05041
 17 Cu    0.00151   -0.00053    0.03494
 18 Cu    0.00190    0.00888    0.02959
 19 Cu   -0.00929    0.00014    0.04584
 20 Cu   -0.00967   -0.03250   -0.01268
 21 Cu    0.00271   -0.01682   -0.00915
 22 Cu   -0.01231    0.00050   -0.05007
 23 Cu    0.00012   -0.00017    0.00033
 24 Cu    0.00022   -0.00011    0.00002
 25 Cu    0.00022   -0.00022    0.00013
 26 Cu    0.00016   -0.00005    0.00005
 27 Cu    0.00023   -0.00039   -0.00006
 28 Cu    0.00044   -0.00001   -0.00063
 29 Cu    0.00053   -0.00041   -0.00059
 30 Cu   -0.00463    0.00152    0.05038
 31 Cu   -0.00009   -0.00134    0.03757
 32 Cu   -0.00256   -0.00478   -0.04810
 33 Cu    0.00273   -0.01651   -0.06789
 34 Cu    0.00035   -0.00007    0.00018
 35 Cu    0.00019   -0.00025   -0.00007
 36 Cu   -0.00009   -0.00078    0.00070
 37 Cu    0.00056    0.00069    0.00068
 38 Cu    0.00352    0.00297    0.04413
 39 Cu    0.00903   -0.00025    0.04915
 40 Cu   -0.00615   -0.00957   -0.04867
 41 Cu    0.01166   -0.01281   -0.04078
 42 Cu    0.00904   -0.00927   -0.03304
 43 Cu    0.00007   -0.00033    0.00024
 44 Cu    0.00008   -0.00020    0.00003
 45 Cu    0.00018   -0.00015   -0.00062
 46 Cu   -0.00010   -0.00056   -0.00019
 47 Cu    0.00001    0.00008   -0.00006
 48 H     0.00374    0.00039   -0.00306
 49 H     0.00313    0.00501    0.00072
 50 H     0.00191   -0.00052    0.00082
 51 H     0.00043   -0.00060    0.00033
 52 H     0.00198   -0.00228    0.00002
 53 H     0.00209    0.00148   -0.00174
 54 H     0.00312    0.00367    0.00109
 55 H    -0.00247   -0.00470   -0.00228
 56 H     0.00223   -0.00617    0.00008
 57 H    -0.00003    0.00088    0.00015
 58 H     0.00069    0.00083    0.00013
 59 H     0.00019   -0.00085   -0.00025
 60 H     0.00220   -0.00056    0.00015
 61 H     0.00191    0.00170    0.00154
 62 H     0.00019    0.00123    0.00077
 63 H     0.00290   -0.00189    0.00074
 64 H     0.00170   -0.00067   -0.00003
 65 H     0.00032    0.00064    0.00062
 66 O     0.00319    0.00379    0.00056
 67 O     0.00455   -0.00789   -0.00211
 68 O     0.00390    0.00070   -0.00314
 69 O     0.00088   -0.01932   -0.00378
 70 O    -0.00116    0.00148   -0.00217
 71 O     0.00214   -0.00100   -0.00331
 72 O     0.00214    0.00173   -0.00126
 73 O    -0.00051   -0.00183   -0.00029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155609    1.469064   14.198242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683192   14.187602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738789    1.466770   14.200291    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023892    3.683301   14.203275    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305049    4.397741   16.340568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018248    2.183517   16.330238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728902    4.415894   16.278790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450355    2.182586   16.298319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734512    5.918572   14.195432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020484    8.137150   14.197280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301750    5.901358   14.206305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583215    8.144001   14.187968    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588956    6.638752   16.282263    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298190    8.853116   16.312274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020299    6.634075   16.313761    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304051    1.459224   14.202665    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584822    3.686396   14.188146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163543    4.413423   16.271846    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575436    2.198415   16.342345    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163051    5.914149   14.188550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447488    8.138191   14.185351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727751    8.861844   16.281226    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443433    6.636848   16.302509    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862245   16.269385    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342439    1.777592   19.520618    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288528    2.627683   17.967171    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571354    2.461212   19.878532    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035905    4.569445   19.660985    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200516    4.430943   18.586618    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764914    4.012001   19.606560    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405777    4.941900   18.518701    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829404    1.485128   20.283693    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741281    3.068005   20.316166    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356313    6.187889   19.670052    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354056    7.079611   18.560304    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096488    6.817902   20.100093    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040327    9.018585   19.669958    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199577    8.955060   18.579174    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795139    8.474513   19.699283    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398127    9.310784   18.517752    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666104    5.879975   20.060596    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594915    7.604706   20.069880    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497591    2.616636   19.368558    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048327    4.502636   19.583675    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348656    0.400621   19.531683    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302772    2.296038   20.634500    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483546    7.026224   19.566548    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050756    8.916207   19.580095    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335244    4.852293   19.527395    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097891    6.751599   20.448933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:26  -6.77   +inf  -269.542209    2             
iter:   2  23:53:31  -6.68  -4.34  -269.542124    2             
iter:   3  23:54:35  -7.55  -4.41  -269.542107    2             

Converged after 3 iterations.

Dipole moment: (46.356284, -6.688343, 0.452396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.038822
Potential:     +463.037967
External:        +0.000000
XC:            -125.236875
Entropy (-ST):   -0.522973
Local:          +10.957110
--------------------------
Free energy:   -269.803593
Extrapolated:  -269.542107

Fermi level: -1.95152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23478    0.23610
  0   296     -2.19774    0.23036
  0   297     -2.04583    0.17993
  0   298     -1.68022    0.01555

  1   295     -2.27829    0.24083
  1   296     -2.25046    0.23802
  1   297     -2.15033    0.21988
  1   298     -2.04792    0.18098



Forces in eV/Ang:
  0 Cu    0.00264   -0.00595    0.02992
  1 Cu    0.00335   -0.00086    0.04730
  2 Cu    0.00400    0.00171    0.04649
  3 Cu   -0.00211    0.00079    0.04558
  4 Cu    0.01172   -0.01271   -0.02594
  5 Cu    0.00194    0.00122   -0.00907
  6 Cu   -0.01667   -0.02204   -0.03173
  7 Cu    0.00038   -0.01654   -0.02057
  8 Cu    0.00018   -0.00026   -0.00012
  9 Cu   -0.00002   -0.00028    0.00003
 10 Cu    0.00003   -0.00018   -0.00014
 11 Cu    0.00022   -0.00019   -0.00018
 12 Cu    0.00069   -0.00056   -0.00028
 13 Cu    0.00014   -0.00014   -0.00159
 14 Cu    0.00010   -0.00038   -0.00091
 15 Cu   -0.00020   -0.00023   -0.00070
 16 Cu   -0.00351    0.00133    0.05142
 17 Cu    0.00147   -0.00038    0.03586
 18 Cu    0.00197    0.00886    0.03062
 19 Cu   -0.00925    0.00024    0.04675
 20 Cu   -0.00964   -0.03244   -0.01205
 21 Cu    0.00268   -0.01690   -0.00842
 22 Cu   -0.01229    0.00046   -0.04946
 23 Cu    0.00011   -0.00006    0.00021
 24 Cu    0.00016   -0.00010   -0.00009
 25 Cu    0.00011   -0.00021    0.00000
 26 Cu    0.00023   -0.00005   -0.00007
 27 Cu    0.00035   -0.00037   -0.00052
 28 Cu    0.00048   -0.00024   -0.00124
 29 Cu    0.00033   -0.00043   -0.00102
 30 Cu   -0.00473    0.00158    0.05128
 31 Cu   -0.00014   -0.00144    0.03857
 32 Cu   -0.00255   -0.00477   -0.04747
 33 Cu    0.00275   -0.01657   -0.06721
 34 Cu    0.00022   -0.00013   -0.00007
 35 Cu    0.00020   -0.00018   -0.00021
 36 Cu   -0.00008   -0.00058    0.00031
 37 Cu    0.00054    0.00074    0.00077
 38 Cu    0.00351    0.00294    0.04522
 39 Cu    0.00904   -0.00014    0.05011
 40 Cu   -0.00616   -0.00953   -0.04796
 41 Cu    0.01165   -0.01275   -0.04013
 42 Cu    0.00907   -0.00931   -0.03232
 43 Cu    0.00018   -0.00029    0.00018
 44 Cu    0.00003   -0.00018   -0.00000
 45 Cu    0.00006   -0.00036   -0.00125
 46 Cu   -0.00006   -0.00047   -0.00063
 47 Cu    0.00009   -0.00018   -0.00083
 48 H     0.00356    0.00101   -0.00300
 49 H     0.00326    0.00523    0.00074
 50 H     0.00309   -0.00123    0.00009
 51 H     0.00195   -0.00127    0.00004
 52 H     0.00265   -0.00304   -0.00323
 53 H     0.00194    0.00100   -0.00178
 54 H     0.00332    0.00393   -0.00046
 55 H    -0.01041   -0.02027   -0.00881
 56 H     0.01022   -0.01718    0.00418
 57 H    -0.00048    0.00165   -0.00009
 58 H     0.00044    0.00099   -0.00133
 59 H     0.00016   -0.00066   -0.00044
 60 H     0.00387   -0.00076   -0.00023
 61 H     0.00214    0.00170    0.00092
 62 H     0.00116    0.00257    0.00034
 63 H     0.00330   -0.00196   -0.00140
 64 H     0.00198   -0.00007    0.00017
 65 H    -0.00008    0.00122   -0.00003
 66 O     0.00232    0.00531   -0.00037
 67 O     0.00390   -0.00865    0.00182
 68 O     0.00316   -0.00102   -0.00162
 69 O    -0.00024    0.00670   -0.00237
 70 O    -0.00028    0.00077   -0.00088
 71 O     0.00020   -0.00188   -0.00315
 72 O     0.00275    0.00209   -0.00071
 73 O    -0.00022   -0.00381   -0.00019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155613    1.469057   14.198243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683181   14.187612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738791    1.466762   14.200296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023899    3.683292   14.203281    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305076    4.397715   16.340566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018257    2.183515   16.330196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728904    4.415875   16.278771    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450342    2.182581   16.298307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734515    5.918568   14.195452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020490    8.137148   14.197288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301754    5.901354   14.206314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583221    8.144003   14.187977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588965    6.638740   16.282257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298205    8.853110   16.312246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020316    6.634065   16.313736    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.459220   14.202672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584829    3.686387   14.188146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163537    4.413395   16.271864    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575461    2.198446   16.342358    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163056    5.914142   14.188562    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447491    8.138186   14.185360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727754    8.861835   16.281188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443428    6.636832   16.302499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158108    8.862243   16.269372    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342533    1.777621   19.520509    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288618    2.627826   17.967209    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571410    2.461212   19.878552    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035945    4.569445   19.660997    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200569    4.430895   18.586645    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764966    4.012039   19.606501    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405864    4.942001   18.518731    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829369    1.485164   20.283669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741242    3.067952   20.316125    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356310    6.187914   19.670057    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354079    7.079632   18.560301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096489    6.817866   20.100090    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040376    9.018569   19.669965    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199631    8.955110   18.579189    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795138    8.474546   19.699307    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398205    9.310730   18.517765    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666155    5.879938   20.060585    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594927    7.604727   20.069910    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497689    2.616725   19.368598    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048411    4.502378   19.583653    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348757    0.400621   19.531638    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302815    2.295667   20.634395    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483517    7.026253   19.566513    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050825    8.916209   19.580056    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335301    4.852341   19.527382    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097877    6.751561   20.448919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:37  -6.33   +inf  -269.542082    2             
iter:   2  00:00:42  -7.17  -4.52  -269.542096    2             
iter:   3  00:01:47  -7.54  -4.78  -269.542083    2             

Converged after 3 iterations.

Dipole moment: (46.355443, -6.688681, 0.453142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.045288
Potential:     +463.044864
External:        +0.000000
XC:            -125.237101
Entropy (-ST):   -0.523008
Local:          +10.956946
--------------------------
Free energy:   -269.803586
Extrapolated:  -269.542083

Fermi level: -1.95178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23522    0.23613
  0   296     -2.19799    0.23036
  0   297     -2.04608    0.17993
  0   298     -1.68039    0.01554

  1   295     -2.27862    0.24083
  1   296     -2.25071    0.23802
  1   297     -2.15029    0.21981
  1   298     -2.04814    0.18096



Forces in eV/Ang:
  0 Cu    0.00251   -0.00617    0.02787
  1 Cu    0.00331   -0.00047    0.04482
  2 Cu    0.00390    0.00164    0.04393
  3 Cu   -0.00211    0.00106    0.04315
  4 Cu    0.01166   -0.01258   -0.02767
  5 Cu    0.00198    0.00115   -0.01081
  6 Cu   -0.01666   -0.02191   -0.03341
  7 Cu    0.00035   -0.01662   -0.02222
  8 Cu   -0.00027    0.00006   -0.00034
  9 Cu    0.00005   -0.00012   -0.00025
 10 Cu    0.00011   -0.00008   -0.00044
 11 Cu    0.00013   -0.00006   -0.00037
 12 Cu    0.00033   -0.00046    0.00014
 13 Cu    0.00012   -0.00031   -0.00098
 14 Cu    0.00014   -0.00041   -0.00050
 15 Cu    0.00020   -0.00029   -0.00023
 16 Cu   -0.00339    0.00142    0.04884
 17 Cu    0.00151   -0.00075    0.03344
 18 Cu    0.00186    0.00887    0.02798
 19 Cu   -0.00934    0.00004    0.04444
 20 Cu   -0.00976   -0.03263   -0.01356
 21 Cu    0.00278   -0.01667   -0.01004
 22 Cu   -0.01236    0.00060   -0.05119
 23 Cu    0.00008   -0.00025   -0.00037
 24 Cu    0.00019   -0.00022   -0.00069
 25 Cu    0.00042   -0.00018   -0.00030
 26 Cu    0.00005   -0.00033   -0.00043
 27 Cu    0.00013   -0.00038   -0.00019
 28 Cu    0.00031    0.00005   -0.00077
 29 Cu    0.00054   -0.00059   -0.00041
 30 Cu   -0.00450    0.00141    0.04892
 31 Cu   -0.00009   -0.00123    0.03587
 32 Cu   -0.00254   -0.00483   -0.04899
 33 Cu    0.00282   -0.01641   -0.06882
 34 Cu    0.00059    0.00001   -0.00014
 35 Cu    0.00018   -0.00020   -0.00049
 36 Cu    0.00016   -0.00035    0.00047
 37 Cu    0.00016    0.00009    0.00005
 38 Cu    0.00349    0.00307    0.04238
 39 Cu    0.00908   -0.00037    0.04764
 40 Cu   -0.00609   -0.00962   -0.04946
 41 Cu    0.01171   -0.01290   -0.04194
 42 Cu    0.00904   -0.00924   -0.03385
 43 Cu   -0.00013   -0.00032   -0.00021
 44 Cu    0.00016   -0.00034   -0.00065
 45 Cu    0.00016   -0.00013   -0.00029
 46 Cu   -0.00002   -0.00061   -0.00012
 47 Cu    0.00002    0.00005   -0.00009
 48 H     0.00367    0.00106   -0.00261
 49 H     0.00324    0.00520   -0.00062
 50 H     0.00275   -0.00170    0.00034
 51 H     0.00352   -0.00198    0.00001
 52 H     0.00316   -0.00380   -0.00624
 53 H     0.00238    0.00145   -0.00158
 54 H     0.00352    0.00422   -0.00135
 55 H    -0.01590   -0.03042   -0.01346
 56 H     0.01736   -0.02551    0.00824
 57 H    -0.00082    0.00238   -0.00017
 58 H     0.00024    0.00105   -0.00282
 59 H    -0.00001   -0.00063   -0.00045
 60 H     0.00451   -0.00100   -0.00053
 61 H     0.00232    0.00159   -0.00105
 62 H     0.00230    0.00405    0.00005
 63 H     0.00359   -0.00212   -0.00313
 64 H     0.00215    0.00028    0.00051
 65 H    -0.00026    0.00097   -0.00048
 66 O     0.00238    0.00462    0.00290
 67 O     0.00032   -0.00679    0.00686
 68 O     0.00116   -0.00257    0.00222
 69 O     0.00171    0.04578    0.00078
 70 O     0.00092   -0.00034    0.00215
 71 O    -0.00264   -0.00282   -0.00135
 72 O     0.00352    0.00237    0.00170
 73 O    -0.00021   -0.00555    0.00005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155616    1.469050   14.198243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683170   14.187621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738793    1.466754   14.200299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023906    3.683283   14.203285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305104    4.397687   16.340563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018265    2.183512   16.330149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728907    4.415853   16.278749    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450330    2.182575   16.298295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734518    5.918564   14.195469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020496    8.137144   14.197293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301762    5.901349   14.206322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583228    8.144003   14.187983    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588974    6.638726   16.282249    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298223    8.853104   16.312214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020336    6.634051   16.313709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304072    1.459216   14.202678    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584836    3.686377   14.188144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163532    4.413366   16.271886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575486    2.198477   16.342372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163060    5.914133   14.188574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447495    8.138179   14.185366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727758    8.861825   16.281149    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443422    6.636812   16.302489    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158109    8.862242   16.269358    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342647    1.777655   19.520383    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288728    2.627995   17.967257    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571477    2.461201   19.878572    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036004    4.569434   19.661008    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200639    4.430826   18.586638    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765032    4.012086   19.606432    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405970    4.942126   18.518753    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829247    1.485032   20.283570    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741300    3.067758   20.316129    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356302    6.187952   19.670060    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354103    7.079660   18.560282    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096490    6.817826   20.100085    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040451    9.018548   19.669968    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199698    8.955169   18.579199    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795149    8.474601   19.699330    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398303    9.310664   18.517761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666217    5.879901   20.060576    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594937    7.604754   20.069936    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497797    2.616836   19.368649    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048497    4.502082   19.583669    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348862    0.400607   19.531605    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302870    2.295552   20.634292    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483493    7.026280   19.566489    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050879    8.916196   19.580010    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335378    4.852402   19.527378    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097863    6.751493   20.448905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:43  -5.25   +inf  -269.544703    3             
iter:   2  00:06:47  -5.10  -3.57  -269.543591    3             
iter:   3  00:07:52  -5.94  -3.64  -269.542182    2             
iter:   4  00:08:57  -6.66  -4.73  -269.542111    2             
iter:   5  00:10:01  -6.81  -4.98  -269.542097    2             
iter:   6  00:11:06  -7.64  -5.21  -269.542102    2             

Converged after 6 iterations.

Dipole moment: (46.355162, -6.688709, 0.452733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.035584
Potential:     +463.036728
External:        +0.000000
XC:            -125.237612
Entropy (-ST):   -0.522981
Local:          +10.955857
--------------------------
Free energy:   -269.803593
Extrapolated:  -269.542102

Fermi level: -1.95142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23475    0.23611
  0   296     -2.19763    0.23036
  0   297     -2.04572    0.17992
  0   298     -1.68011    0.01555

  1   295     -2.27824    0.24083
  1   296     -2.25035    0.23802
  1   297     -2.15019    0.21987
  1   298     -2.04783    0.18098



Forces in eV/Ang:
  0 Cu    0.00260   -0.00603    0.02966
  1 Cu    0.00330   -0.00066    0.04669
  2 Cu    0.00395    0.00171    0.04576
  3 Cu   -0.00205    0.00090    0.04506
  4 Cu    0.01171   -0.01268   -0.02626
  5 Cu    0.00208    0.00115   -0.00949
  6 Cu   -0.01677   -0.02202   -0.03208
  7 Cu    0.00028   -0.01660   -0.02090
  8 Cu   -0.00008   -0.00014   -0.00011
  9 Cu    0.00017   -0.00007   -0.00001
 10 Cu    0.00002   -0.00016   -0.00041
 11 Cu    0.00005    0.00002   -0.00020
 12 Cu    0.00017   -0.00006    0.00004
 13 Cu    0.00001   -0.00041   -0.00115
 14 Cu    0.00013   -0.00003   -0.00018
 15 Cu    0.00021   -0.00039   -0.00042
 16 Cu   -0.00347    0.00138    0.05072
 17 Cu    0.00144   -0.00059    0.03527
 18 Cu    0.00194    0.00882    0.02991
 19 Cu   -0.00931    0.00019    0.04621
 20 Cu   -0.00980   -0.03255   -0.01228
 21 Cu    0.00273   -0.01675   -0.00863
 22 Cu   -0.01236    0.00058   -0.04969
 23 Cu    0.00007   -0.00022    0.00009
 24 Cu    0.00012   -0.00030   -0.00038
 25 Cu    0.00032   -0.00012    0.00001
 26 Cu    0.00014   -0.00045   -0.00013
 27 Cu    0.00027   -0.00038   -0.00027
 28 Cu    0.00038   -0.00010   -0.00084
 29 Cu    0.00029   -0.00059   -0.00036
 30 Cu   -0.00464    0.00150    0.05068
 31 Cu   -0.00015   -0.00135    0.03775
 32 Cu   -0.00257   -0.00485   -0.04770
 33 Cu    0.00288   -0.01652   -0.06747
 34 Cu    0.00047   -0.00006    0.00008
 35 Cu    0.00019   -0.00012   -0.00013
 36 Cu    0.00034   -0.00002    0.00029
 37 Cu    0.00022   -0.00014    0.00065
 38 Cu    0.00349    0.00301    0.04434
 39 Cu    0.00911   -0.00021    0.04945
 40 Cu   -0.00606   -0.00959   -0.04813
 41 Cu    0.01172   -0.01281   -0.04039
 42 Cu    0.00911   -0.00927   -0.03244
 43 Cu    0.00001   -0.00026    0.00021
 44 Cu    0.00016   -0.00036   -0.00022
 45 Cu    0.00006   -0.00040   -0.00079
 46 Cu    0.00011   -0.00055   -0.00017
 47 Cu    0.00006   -0.00022   -0.00046
 48 H     0.00240    0.00289   -0.00236
 49 H     0.00321    0.00521   -0.00008
 50 H     0.00413   -0.00145   -0.00069
 51 H     0.00551   -0.00262   -0.00011
 52 H     0.00281   -0.00397   -0.00582
 53 H     0.00234    0.00126   -0.00135
 54 H     0.00351    0.00412   -0.00232
 55 H    -0.01471   -0.02901   -0.01330
 56 H     0.01627   -0.02164    0.00777
 57 H    -0.00085    0.00250   -0.00014
 58 H     0.00005    0.00099   -0.00334
 59 H    -0.00007   -0.00060   -0.00053
 60 H     0.00398   -0.00108   -0.00065
 61 H     0.00240    0.00130   -0.00291
 62 H     0.00244    0.00407    0.00001
 63 H     0.00337   -0.00210   -0.00455
 64 H     0.00133   -0.00086    0.00010
 65 H    -0.00013   -0.00012   -0.00079
 66 O     0.00067    0.00209    0.00061
 67 O    -0.00425   -0.00214    0.00858
 68 O    -0.00124   -0.00370    0.00495
 69 O     0.00073    0.06134    0.00302
 70 O     0.00149   -0.00139    0.00379
 71 O    -0.00278   -0.00198    0.00295
 72 O     0.00249    0.00196    0.00282
 73 O     0.00030   -0.00311    0.00001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155618    1.469042   14.198242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446063    3.683158   14.187629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738796    1.466745   14.200299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023914    3.683274   14.203288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305132    4.397659   16.340560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018274    2.183505   16.330093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728911    4.415831   16.278727    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450319    2.182566   16.298280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734522    5.918558   14.195488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020503    8.137138   14.197295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301771    5.901344   14.206329    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583235    8.144000   14.187988    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588984    6.638710   16.282240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298243    8.853098   16.312176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020358    6.634034   16.313680    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304088    1.459212   14.202685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584845    3.686366   14.188141    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163529    4.413336   16.271910    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575512    2.198508   16.342389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163065    5.914122   14.188586    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447500    8.138170   14.185371    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727762    8.861813   16.281105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443418    6.636789   16.302478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158110    8.862240   16.269341    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342777    1.777707   19.520241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288862    2.628197   17.967309    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571570    2.461180   19.878587    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036100    4.569405   19.661019    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200728    4.430731   18.586591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765113    4.012141   19.606354    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406101    4.942279   18.518760    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829027    1.484704   20.283381    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741468    3.067419   20.316184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356289    6.188008   19.670063    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354128    7.079694   18.560240    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096491    6.817783   20.100075    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040553    9.018519   19.669967    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199780    8.955237   18.579188    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795177    8.474683   19.699353    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398424    9.310584   18.517725    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666288    5.879859   20.060568    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594946    7.604779   20.069958    ( 0.0000,  0.0000,  0.0000)
  66 O      7.497910    2.616961   19.368703    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048555    4.501772   19.583742    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348959    0.400569   19.531606    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302931    2.295846   20.634209    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483479    7.026298   19.566490    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050914    8.916169   19.579983    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335472    4.852476   19.527393    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097851    6.751403   20.448891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:59  -6.01   +inf  -269.542209    2             
iter:   2  00:14:04  -7.20  -4.59  -269.542179    2             
iter:   3  00:15:09  -7.57  -4.64  -269.542147    2             

Converged after 3 iterations.

Dipole moment: (46.356324, -6.688780, 0.452832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.072109
Potential:     +463.069685
External:        +0.000000
XC:            -125.233062
Entropy (-ST):   -0.522995
Local:          +10.954836
--------------------------
Free energy:   -269.803644
Extrapolated:  -269.542147

Fermi level: -1.95140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23469    0.23611
  0   296     -2.19759    0.23036
  0   297     -2.04568    0.17991
  0   298     -1.68009    0.01555

  1   295     -2.27820    0.24083
  1   296     -2.25032    0.23802
  1   297     -2.15015    0.21987
  1   298     -2.04781    0.18098



Forces in eV/Ang:
  0 Cu    0.00261   -0.00587    0.02877
  1 Cu    0.00351   -0.00105    0.04666
  2 Cu    0.00405    0.00166    0.04607
  3 Cu   -0.00239    0.00077    0.04478
  4 Cu    0.01173   -0.01250   -0.02640
  5 Cu    0.00153    0.00123   -0.00959
  6 Cu   -0.01632   -0.02207   -0.03250
  7 Cu    0.00078   -0.01649   -0.02125
  8 Cu    0.00037   -0.00025   -0.00034
  9 Cu   -0.00037   -0.00041   -0.00041
 10 Cu    0.00009    0.00021   -0.00032
 11 Cu    0.00066   -0.00031   -0.00059
 12 Cu    0.00072   -0.00095    0.00050
 13 Cu   -0.00002    0.00014   -0.00100
 14 Cu    0.00013   -0.00090   -0.00016
 15 Cu   -0.00010   -0.00017    0.00012
 16 Cu   -0.00350    0.00123    0.05102
 17 Cu    0.00161   -0.00016    0.03523
 18 Cu    0.00189    0.00899    0.03012
 19 Cu   -0.00917    0.00020    0.04609
 20 Cu   -0.00921   -0.03230   -0.01278
 21 Cu    0.00257   -0.01713   -0.00918
 22 Cu   -0.01208    0.00028   -0.05001
 23 Cu    0.00024   -0.00005   -0.00081
 24 Cu    0.00045    0.00017   -0.00074
 25 Cu   -0.00013   -0.00072   -0.00071
 26 Cu    0.00029    0.00037   -0.00088
 27 Cu    0.00052   -0.00037    0.00020
 28 Cu    0.00057    0.00008   -0.00090
 29 Cu    0.00009   -0.00045   -0.00042
 30 Cu   -0.00476    0.00169    0.05076
 31 Cu   -0.00003   -0.00150    0.03841
 32 Cu   -0.00254   -0.00462   -0.04846
 33 Cu    0.00244   -0.01662   -0.06821
 34 Cu   -0.00013   -0.00000   -0.00063
 35 Cu    0.00006   -0.00004   -0.00056
 36 Cu   -0.00034   -0.00100    0.00113
 37 Cu    0.00036    0.00083    0.00223
 38 Cu    0.00358    0.00281    0.04507
 39 Cu    0.00882   -0.00018    0.04967
 40 Cu   -0.00644   -0.00959   -0.04895
 41 Cu    0.01152   -0.01284   -0.04069
 42 Cu    0.00900   -0.00937   -0.03328
 43 Cu    0.00024   -0.00065   -0.00058
 44 Cu   -0.00041    0.00005   -0.00062
 45 Cu    0.00001    0.00029   -0.00146
 46 Cu   -0.00012   -0.00036    0.00027
 47 Cu   -0.00004    0.00006   -0.00050
 48 H     0.00234    0.00456   -0.00251
 49 H     0.00331    0.00600    0.00036
 50 H     0.00367    0.00077   -0.00032
 51 H     0.00504   -0.00353    0.00064
 52 H     0.00247   -0.00493   -0.00217
 53 H     0.00279    0.00164   -0.00116
 54 H     0.00389    0.00438   -0.00182
 55 H    -0.00507   -0.00918   -0.00655
 56 H     0.00720   -0.00490    0.00284
 57 H    -0.00035    0.00204    0.00024
 58 H     0.00040    0.00094   -0.00201
 59 H    -0.00015   -0.00125   -0.00036
 60 H     0.00161   -0.00114   -0.00048
 61 H     0.00237    0.00139   -0.00350
 62 H     0.00207    0.00289    0.00056
 63 H     0.00381   -0.00273   -0.00374
 64 H     0.00105   -0.00225    0.00020
 65 H     0.00026   -0.00211   -0.00044
 66 O     0.00273    0.00265   -0.00215
 67 O    -0.00852   -0.00242    0.00962
 68 O    -0.00069   -0.00626    0.00854
 69 O     0.00163    0.07717    0.00303
 70 O     0.00278   -0.00252    0.00571
 71 O    -0.00250    0.00066    0.00725
 72 O     0.00343    0.00201    0.00369
 73 O     0.00102   -0.00415    0.00028

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155623    1.469033   14.198238    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446061    3.683143   14.187635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738799    1.466737   14.200296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023927    3.683262   14.203286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305167    4.397623   16.340562    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018283    2.183500   16.330030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728916    4.415801   16.278703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450307    2.182556   16.298265    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734528    5.918551   14.195500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020514    8.137133   14.197291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301779    5.901332   14.206330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583245    8.144000   14.187985    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588999    6.638691   16.282232    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298267    8.853093   16.312131    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020381    6.634013   16.313648    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304102    1.459208   14.202686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584854    3.686355   14.188133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163523    4.413298   16.271943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575542    2.198546   16.342425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163071    5.914106   14.188594    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447502    8.138161   14.185370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727766    8.861803   16.281049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443412    6.636763   16.302468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158111    8.862238   16.269320    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342927    1.777797   19.520079    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289021    2.628451   17.967357    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571696    2.461166   19.878600    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036238    4.569347   19.661034    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200838    4.430595   18.586527    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765218    4.012210   19.606267    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406263    4.942468   18.518752    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828764    1.484302   20.283139    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741695    3.067040   20.316263    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356273    6.188080   19.670068    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354156    7.079736   18.560182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096490    6.817729   20.100063    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040668    9.018482   19.669962    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199883    8.955316   18.579149    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795222    8.474789   19.699382    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398577    9.310481   18.517659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666368    5.879799   20.060562    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594957    7.604787   20.069976    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498046    2.617109   19.368741    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048542    4.501441   19.583895    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349051    0.400480   19.531676    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303004    2.296774   20.634152    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483488    7.026295   19.566539    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050929    8.916148   19.580016    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335594    4.852567   19.527439    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097847    6.751279   20.448879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:56  -5.04   +inf  -269.543120    2             
iter:   2  00:21:00  -6.08  -4.09  -269.542518    2             
iter:   3  00:22:05  -6.62  -4.14  -269.542328    2             
iter:   4  00:23:10  -5.53  -4.58  -269.542104    2             
iter:   5  00:24:14  -7.42  -4.91  -269.542088    2             

Converged after 5 iterations.

Dipole moment: (46.355733, -6.691270, 0.452537) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.060522
Potential:     +463.056930
External:        +0.000000
XC:            -125.231150
Entropy (-ST):   -0.522991
Local:          +10.954150
--------------------------
Free energy:   -269.803583
Extrapolated:  -269.542088

Fermi level: -1.95174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23505    0.23611
  0   296     -2.19792    0.23035
  0   297     -2.04599    0.17990
  0   298     -1.68044    0.01555

  1   295     -2.27857    0.24083
  1   296     -2.25065    0.23802
  1   297     -2.15045    0.21986
  1   298     -2.04815    0.18099



Forces in eV/Ang:
  0 Cu    0.00262   -0.00633    0.02910
  1 Cu    0.00324   -0.00057    0.04620
  2 Cu    0.00411    0.00140    0.04544
  3 Cu   -0.00199    0.00103    0.04451
  4 Cu    0.01173   -0.01232   -0.02658
  5 Cu    0.00210    0.00084   -0.00967
  6 Cu   -0.01686   -0.02167   -0.03249
  7 Cu    0.00029   -0.01690   -0.02120
  8 Cu    0.00011   -0.00042   -0.00053
  9 Cu    0.00020    0.00055   -0.00064
 10 Cu    0.00002   -0.00027   -0.00094
 11 Cu   -0.00002    0.00062   -0.00082
 12 Cu   -0.00025    0.00049    0.00009
 13 Cu   -0.00010   -0.00087   -0.00039
 14 Cu    0.00033    0.00065    0.00051
 15 Cu    0.00056   -0.00082    0.00001
 16 Cu   -0.00360    0.00164    0.05031
 17 Cu    0.00143   -0.00068    0.03490
 18 Cu    0.00198    0.00916    0.02954
 19 Cu   -0.00935   -0.00001    0.04588
 20 Cu   -0.00980   -0.03286   -0.01249
 21 Cu    0.00255   -0.01646   -0.00889
 22 Cu   -0.01234    0.00085   -0.04985
 23 Cu    0.00012    0.00004   -0.00067
 24 Cu    0.00006   -0.00079   -0.00091
 25 Cu    0.00007   -0.00002   -0.00059
 26 Cu    0.00015   -0.00085   -0.00067
 27 Cu    0.00022    0.00007   -0.00002
 28 Cu    0.00005   -0.00053    0.00028
 29 Cu   -0.00007   -0.00034    0.00022
 30 Cu   -0.00483    0.00124    0.05030
 31 Cu   -0.00015   -0.00118    0.03739
 32 Cu   -0.00260   -0.00515   -0.04815
 33 Cu    0.00301   -0.01616   -0.06797
 34 Cu    0.00026   -0.00036   -0.00054
 35 Cu    0.00017    0.00053   -0.00080
 36 Cu    0.00050    0.00067    0.00025
 37 Cu   -0.00012   -0.00075    0.00146
 38 Cu    0.00357    0.00325    0.04406
 39 Cu    0.00918   -0.00040    0.04921
 40 Cu   -0.00601   -0.00997   -0.04838
 41 Cu    0.01175   -0.01321   -0.04052
 42 Cu    0.00928   -0.00898   -0.03271
 43 Cu    0.00018   -0.00015   -0.00036
 44 Cu    0.00014   -0.00088   -0.00080
 45 Cu    0.00034   -0.00072   -0.00017
 46 Cu    0.00042   -0.00028    0.00012
 47 Cu    0.00011   -0.00077    0.00018
 48 H     0.00146    0.00556   -0.00206
 49 H     0.00321    0.00547    0.00054
 50 H     0.00336    0.00211   -0.00044
 51 H     0.00164   -0.00320    0.00064
 52 H     0.00026   -0.00387    0.00666
 53 H     0.00334    0.00256   -0.00073
 54 H     0.00374    0.00405    0.00102
 55 H     0.01930    0.03050    0.01145
 56 H    -0.01648    0.02884   -0.01037
 57 H     0.00117   -0.00013    0.00069
 58 H     0.00066    0.00070    0.00147
 59 H     0.00017   -0.00108   -0.00038
 60 H    -0.00287   -0.00052    0.00035
 61 H     0.00223    0.00115   -0.00192
 62 H    -0.00085   -0.00154    0.00161
 63 H     0.00298   -0.00267    0.00080
 64 H    -0.00111   -0.00501   -0.00104
 65 H     0.00159   -0.00517    0.00044
 66 O     0.00295   -0.00459   -0.00114
 67 O    -0.00577    0.00639   -0.00452
 68 O     0.00022    0.00026    0.00236
 69 O     0.00225   -0.02512   -0.00025
 70 O    -0.00038    0.00030    0.00089
 71 O     0.00577    0.00333    0.00783
 72 O     0.00081    0.00134    0.00085
 73 O     0.00119    0.00552   -0.00041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155630    1.469019   14.198229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446061    3.683133   14.187634    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738802    1.466727   14.200283    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.683257   14.203276    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305200    4.397591   16.340565    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018291    2.183486   16.329962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728925    4.415778   16.278683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450301    2.182538   16.298251    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734535    5.918545   14.195505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020526    8.137121   14.197278    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301788    5.901321   14.206326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583256    8.143992   14.187977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589017    6.638672   16.282224    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298293    8.853082   16.312088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020403    6.633988   16.313617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304119    1.459200   14.202682    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584865    3.686349   14.188117    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163522    4.413266   16.271978    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575570    2.198576   16.342476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163079    5.914088   14.188599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447505    8.138143   14.185362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727774    8.861786   16.280990    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443410    6.636734   16.302460    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158113    8.862228   16.269301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343092    1.777944   19.519897    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289211    2.628761   17.967405    ( 0.0000,  0.0000,  0.0000)
  50 H      6.571857    2.461174   19.878609    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036391    4.569258   19.661057    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200950    4.430421   18.586528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765355    4.012303   19.606172    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406462    4.942697   18.518754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828691    1.484199   20.283010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741758    3.066944   20.316240    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356268    6.188150   19.670079    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354190    7.079784   18.560138    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096491    6.817664   20.100047    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040755    9.018438   19.669960    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200007    8.955407   18.579091    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795259    8.474880   19.699426    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398759    9.310352   18.517602    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666437    5.879688   20.060546    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594984    7.604745   20.069998    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498213    2.617214   19.368770    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048472    4.501173   19.584003    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349146    0.400392   19.531770    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303098    2.297456   20.634093    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483493    7.026295   19.566596    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051001    8.916159   19.580127    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335724    4.852671   19.527492    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097854    6.751210   20.448863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:18  -6.06   +inf  -269.542271    2             
iter:   2  00:29:22  -6.22  -4.12  -269.542102    2             
iter:   3  00:30:27  -7.07  -4.18  -269.542025    2             
iter:   4  00:31:32  -6.94  -4.87  -269.542010    2             
iter:   5  00:32:37  -7.40  -5.10  -269.542014    1             

Converged after 5 iterations.

Dipole moment: (46.356201, -6.695104, 0.452111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.076363
Potential:     +463.068912
External:        +0.000000
XC:            -125.228103
Entropy (-ST):   -0.522987
Local:          +10.955033
--------------------------
Free energy:   -269.803508
Extrapolated:  -269.542014

Fermi level: -1.95208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23538    0.23611
  0   296     -2.19825    0.23035
  0   297     -2.04633    0.17990
  0   298     -1.68079    0.01555

  1   295     -2.27893    0.24083
  1   296     -2.25097    0.23802
  1   297     -2.15078    0.21986
  1   298     -2.04851    0.18100



Forces in eV/Ang:
  0 Cu    0.00264   -0.00590    0.02896
  1 Cu    0.00326   -0.00069    0.04635
  2 Cu    0.00415    0.00174    0.04567
  3 Cu   -0.00205    0.00097    0.04457
  4 Cu    0.01172   -0.01248   -0.02651
  5 Cu    0.00201    0.00123   -0.00967
  6 Cu   -0.01673   -0.02195   -0.03251
  7 Cu    0.00040   -0.01654   -0.02122
  8 Cu    0.00018   -0.00027   -0.00050
  9 Cu    0.00009   -0.00002   -0.00074
 10 Cu    0.00005   -0.00007   -0.00081
 11 Cu    0.00010    0.00008   -0.00089
 12 Cu   -0.00018    0.00001    0.00032
 13 Cu   -0.00017   -0.00109   -0.00001
 14 Cu    0.00043    0.00015    0.00020
 15 Cu    0.00055   -0.00115    0.00038
 16 Cu   -0.00363    0.00129    0.05049
 17 Cu    0.00144   -0.00057    0.03492
 18 Cu    0.00198    0.00883    0.02969
 19 Cu   -0.00931    0.00002    0.04595
 20 Cu   -0.00969   -0.03258   -0.01256
 21 Cu    0.00250   -0.01692   -0.00895
 22 Cu   -0.01226    0.00045   -0.04990
 23 Cu    0.00017   -0.00006   -0.00079
 24 Cu    0.00014   -0.00022   -0.00074
 25 Cu   -0.00005   -0.00023   -0.00061
 26 Cu    0.00014   -0.00025   -0.00065
 27 Cu    0.00018    0.00034    0.00068
 28 Cu   -0.00008   -0.00018    0.00081
 29 Cu   -0.00012    0.00011    0.00058
 30 Cu   -0.00488    0.00162    0.05048
 31 Cu   -0.00012   -0.00122    0.03766
 32 Cu   -0.00260   -0.00470   -0.04820
 33 Cu    0.00288   -0.01647   -0.06805
 34 Cu    0.00010   -0.00017   -0.00051
 35 Cu    0.00014    0.00005   -0.00082
 36 Cu    0.00030    0.00014    0.00056
 37 Cu   -0.00011   -0.00091    0.00144
 38 Cu    0.00362    0.00284    0.04435
 39 Cu    0.00912   -0.00035    0.04936
 40 Cu   -0.00611   -0.00977   -0.04848
 41 Cu    0.01171   -0.01298   -0.04055
 42 Cu    0.00927   -0.00938   -0.03282
 43 Cu    0.00024   -0.00036   -0.00048
 44 Cu    0.00005   -0.00029   -0.00069
 45 Cu    0.00042   -0.00026    0.00124
 46 Cu    0.00044    0.00017    0.00055
 47 Cu    0.00019   -0.00029    0.00110
 48 H     0.00264    0.00422   -0.00148
 49 H     0.00327    0.00544    0.00111
 50 H     0.00255    0.00352   -0.00020
 51 H    -0.00534   -0.00292    0.00100
 52 H    -0.00092   -0.00381    0.01173
 53 H     0.00346    0.00284   -0.00042
 54 H     0.00359    0.00385    0.00380
 55 H     0.03411    0.05359    0.02262
 56 H    -0.02947    0.04714   -0.01824
 57 H     0.00250   -0.00196    0.00109
 58 H     0.00107    0.00059    0.00508
 59 H     0.00067   -0.00080   -0.00036
 60 H    -0.00447   -0.00024    0.00095
 61 H     0.00158    0.00099    0.00373
 62 H    -0.00293   -0.00522    0.00248
 63 H     0.00281   -0.00283    0.00607
 64 H    -0.00179   -0.00510   -0.00095
 65 H     0.00192   -0.00611    0.00078
 66 O     0.00288   -0.00484   -0.00228
 67 O     0.00308    0.00645   -0.01320
 68 O     0.00470    0.00464   -0.00516
 69 O     0.00275   -0.09886   -0.00430
 70 O    -0.00252    0.00286   -0.00408
 71 O     0.00937    0.00388    0.00169
 72 O    -0.00021    0.00107   -0.00223
 73 O     0.00116    0.00832   -0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155638    1.469003   14.198215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446062    3.683123   14.187625    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738807    1.466716   14.200262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023954    3.683252   14.203256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305232    4.397558   16.340573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018297    2.183460   16.329894    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728938    4.415756   16.278666    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450302    2.182507   16.298240    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734544    5.918538   14.195502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020539    8.137106   14.197257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301797    5.901306   14.206315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583269    8.143981   14.187961    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589036    6.638656   16.282223    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298317    8.853069   16.312054    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020424    6.633964   16.313593    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304137    1.459190   14.202673    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584877    3.686344   14.188092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163525    4.413236   16.272019    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575598    2.198596   16.342543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163089    5.914067   14.188598    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447509    8.138123   14.185345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727786    8.861766   16.280944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443413    6.636707   16.302457    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158117    8.862215   16.269292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343285    1.778138   19.519702    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289432    2.629134   17.967450    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572051    2.461221   19.878617    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036488    4.569138   19.661090    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201053    4.430205   18.586655    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765529    4.012427   19.606074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406701    4.942968   18.518797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828981    1.484670   20.283123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741505    3.067352   20.316023    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356290    6.188200   19.670103    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354236    7.079839   18.560149    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096499    6.817590   20.100028    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040794    9.018392   19.669968    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200149    8.955508   18.579073    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795264    8.474916   19.699497    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398971    9.310192   18.517609    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666487    5.879523   20.060520    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595031    7.604637   20.070029    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498413    2.617269   19.368781    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048435    4.500974   19.583971    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349293    0.400353   19.531809    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303220    2.297080   20.633990    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483471    7.026326   19.566610    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051173    8.916211   19.580255    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335851    4.852787   19.527523    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097874    6.751229   20.448841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:34  -5.86   +inf  -269.542442    2             
iter:   2  00:36:39  -6.10  -4.06  -269.542243    2             
iter:   3  00:37:44  -6.96  -4.10  -269.542132    2             
iter:   4  00:38:48  -5.89  -4.78  -269.542176    2             
iter:   5  00:39:53  -7.11  -4.80  -269.542114    2             
iter:   6  00:40:58  -6.95  -5.03  -269.542106    2             
iter:   7  00:42:03  -8.17  -5.25  -269.542105    2             

Converged after 7 iterations.

Dipole moment: (46.356061, -6.700814, 0.451917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.053640
Potential:     +463.048385
External:        +0.000000
XC:            -125.231585
Entropy (-ST):   -0.522985
Local:          +10.956227
--------------------------
Free energy:   -269.803598
Extrapolated:  -269.542105

Fermi level: -1.95209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23540    0.23611
  0   296     -2.19827    0.23035
  0   297     -2.04635    0.17991
  0   298     -1.68080    0.01555

  1   295     -2.27897    0.24084
  1   296     -2.25098    0.23802
  1   297     -2.15084    0.21987
  1   298     -2.04852    0.18100



Forces in eV/Ang:
  0 Cu    0.00259   -0.00601    0.02958
  1 Cu    0.00335   -0.00073    0.04678
  2 Cu    0.00399    0.00168    0.04595
  3 Cu   -0.00212    0.00088    0.04510
  4 Cu    0.01170   -0.01255   -0.02631
  5 Cu    0.00198    0.00106   -0.00963
  6 Cu   -0.01667   -0.02208   -0.03232
  7 Cu    0.00046   -0.01661   -0.02108
  8 Cu   -0.00010   -0.00010   -0.00009
  9 Cu    0.00011   -0.00000   -0.00019
 10 Cu   -0.00002   -0.00007   -0.00055
 11 Cu    0.00010    0.00007   -0.00035
 12 Cu   -0.00032   -0.00010    0.00040
 13 Cu   -0.00004   -0.00067   -0.00025
 14 Cu    0.00044    0.00007   -0.00037
 15 Cu    0.00065   -0.00083   -0.00001
 16 Cu   -0.00348    0.00137    0.05086
 17 Cu    0.00149   -0.00052    0.03542
 18 Cu    0.00192    0.00889    0.03010
 19 Cu   -0.00929    0.00017    0.04631
 20 Cu   -0.00963   -0.03260   -0.01246
 21 Cu    0.00264   -0.01677   -0.00874
 22 Cu   -0.01225    0.00061   -0.04980
 23 Cu    0.00007   -0.00028   -0.00041
 24 Cu    0.00010   -0.00026   -0.00050
 25 Cu    0.00030   -0.00027   -0.00017
 26 Cu    0.00018   -0.00046   -0.00039
 27 Cu    0.00019   -0.00011    0.00038
 28 Cu    0.00002    0.00006    0.00020
 29 Cu    0.00001   -0.00035    0.00046
 30 Cu   -0.00466    0.00152    0.05082
 31 Cu   -0.00013   -0.00136    0.03800
 32 Cu   -0.00257   -0.00484   -0.04798
 33 Cu    0.00286   -0.01654   -0.06774
 34 Cu    0.00048    0.00001    0.00005
 35 Cu    0.00018   -0.00010   -0.00006
 36 Cu    0.00046    0.00023    0.00016
 37 Cu   -0.00024   -0.00085    0.00033
 38 Cu    0.00353    0.00300    0.04459
 39 Cu    0.00904   -0.00022    0.04963
 40 Cu   -0.00610   -0.00975   -0.04832
 41 Cu    0.01166   -0.01295   -0.04050
 42 Cu    0.00915   -0.00926   -0.03253
 43 Cu    0.00003   -0.00040   -0.00003
 44 Cu    0.00008   -0.00031   -0.00039
 45 Cu    0.00030   -0.00038    0.00203
 46 Cu    0.00041   -0.00013    0.00041
 47 Cu    0.00025   -0.00017    0.00091
 48 H     0.00466   -0.00049   -0.00005
 49 H     0.00302    0.00504    0.00069
 50 H     0.00196    0.00266   -0.00041
 51 H    -0.01085   -0.00228    0.00070
 52 H    -0.00050   -0.00369    0.00634
 53 H     0.00232    0.00190   -0.00032
 54 H     0.00278    0.00326    0.00401
 55 H     0.02099    0.02806    0.01322
 56 H    -0.01246    0.02363   -0.00910
 57 H     0.00233   -0.00188    0.00087
 58 H     0.00085    0.00045    0.00511
 59 H     0.00123    0.00005   -0.00055
 60 H    -0.00024   -0.00057    0.00060
 61 H     0.00047    0.00021    0.00984
 62 H    -0.00233   -0.00482    0.00203
 63 H     0.00235   -0.00234    0.00772
 64 H    -0.00056   -0.00073    0.00084
 65 H     0.00007   -0.00277   -0.00106
 66 O    -0.00315    0.00163   -0.00203
 67 O     0.01528    0.00766   -0.00884
 68 O     0.00418    0.00794   -0.01139
 69 O    -0.00148   -0.06452   -0.00283
 70 O    -0.00328    0.00295   -0.00635
 71 O     0.00344    0.00015   -0.01138
 72 O    -0.00067    0.00193   -0.00361
 73 O    -0.00005   -0.00195   -0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155645    1.468985   14.198199    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446065    3.683113   14.187613    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738811    1.466703   14.200233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023970    3.683248   14.203231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305259    4.397524   16.340586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018302    2.183424   16.329823    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728957    4.415735   16.278642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450311    2.182464   16.298229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734554    5.918527   14.195493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020554    8.137088   14.197229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301810    5.901287   14.206302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583284    8.143963   14.187939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589058    6.638639   16.282228    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298342    8.853056   16.312022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020446    6.633935   16.313575    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304162    1.459180   14.202664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584892    3.686337   14.188067    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163534    4.413209   16.272063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575622    2.198604   16.342615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163101    5.914039   14.188596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447514    8.138097   14.185324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727803    8.861740   16.280928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443422    6.636677   16.302460    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158125    8.862199   16.269297    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343547    1.778325   19.519504    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289699    2.629582   17.967507    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572274    2.461307   19.878620    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036428    4.568984   19.661133    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201149    4.429935   18.586875    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765737    4.012579   19.605970    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406980    4.943287   18.518898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829577    1.485550   20.283428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741070    3.068104   20.315673    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356346    6.188222   19.670139    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354295    7.079901   18.560234    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096525    6.817517   20.100001    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040829    9.018337   19.669986    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200298    8.955613   18.579198    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795237    8.474881   19.699597    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399219    9.309997   18.517728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666529    5.879346   20.060505    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595080    7.604488   20.070045    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498569    2.617348   19.368762    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048619    4.500885   19.583810    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349500    0.400428   19.531683    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303320    2.295769   20.633845    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483402    7.026399   19.566532    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051395    8.916266   19.580219    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335970    4.852931   19.527501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097894    6.751220   20.448813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:45  -6.04   +inf  -269.542170    2             
iter:   2  00:44:50  -7.16  -4.43  -269.542142    2             
iter:   3  00:45:55  -7.35  -4.47  -269.542163    2             
iter:   4  00:46:59  -6.63  -4.47  -269.542121    2             
iter:   5  00:48:04  -7.51  -4.72  -269.542095    2             

Converged after 5 iterations.

Dipole moment: (46.356296, -6.703225, 0.452849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.011742
Potential:     +463.012747
External:        +0.000000
XC:            -125.240463
Entropy (-ST):   -0.523001
Local:          +10.958865
--------------------------
Free energy:   -269.803595
Extrapolated:  -269.542095

Fermi level: -1.95165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23499    0.23611
  0   296     -2.19785    0.23036
  0   297     -2.04593    0.17991
  0   298     -1.68031    0.01555

  1   295     -2.27856    0.24084
  1   296     -2.25054    0.23802
  1   297     -2.15033    0.21985
  1   298     -2.04805    0.18098



Forces in eV/Ang:
  0 Cu    0.00254   -0.00605    0.02854
  1 Cu    0.00337   -0.00074    0.04564
  2 Cu    0.00391    0.00167    0.04476
  3 Cu   -0.00212    0.00082    0.04401
  4 Cu    0.01167   -0.01268   -0.02708
  5 Cu    0.00194    0.00101   -0.01037
  6 Cu   -0.01662   -0.02222   -0.03304
  7 Cu    0.00049   -0.01663   -0.02177
  8 Cu   -0.00028    0.00001    0.00046
  9 Cu    0.00009   -0.00002    0.00044
 10 Cu   -0.00005   -0.00007   -0.00010
 11 Cu    0.00008    0.00001    0.00034
 12 Cu   -0.00022   -0.00001   -0.00024
 13 Cu    0.00015    0.00035   -0.00226
 14 Cu    0.00034    0.00037   -0.00151
 15 Cu    0.00065   -0.00007   -0.00193
 16 Cu   -0.00341    0.00136    0.04963
 17 Cu    0.00152   -0.00052    0.03424
 18 Cu    0.00189    0.00885    0.02888
 19 Cu   -0.00927    0.00023    0.04523
 20 Cu   -0.00960   -0.03253   -0.01320
 21 Cu    0.00269   -0.01672   -0.00955
 22 Cu   -0.01221    0.00065   -0.05062
 23 Cu   -0.00002   -0.00023    0.00026
 24 Cu   -0.00001   -0.00020   -0.00001
 25 Cu    0.00041   -0.00020    0.00055
 26 Cu    0.00021   -0.00040    0.00018
 27 Cu    0.00029   -0.00065   -0.00115
 28 Cu    0.00023   -0.00025   -0.00265
 29 Cu   -0.00016   -0.00090   -0.00076
 30 Cu   -0.00455    0.00151    0.04969
 31 Cu   -0.00016   -0.00144    0.03675
 32 Cu   -0.00255   -0.00485   -0.04872
 33 Cu    0.00287   -0.01664   -0.06842
 34 Cu    0.00064    0.00012    0.00048
 35 Cu    0.00016   -0.00028    0.00068
 36 Cu    0.00035    0.00043   -0.00076
 37 Cu   -0.00048   -0.00019   -0.00226
 38 Cu    0.00348    0.00306    0.04338
 39 Cu    0.00900   -0.00016    0.04848
 40 Cu   -0.00608   -0.00968   -0.04906
 41 Cu    0.01164   -0.01285   -0.04135
 42 Cu    0.00909   -0.00925   -0.03323
 43 Cu   -0.00005   -0.00029    0.00062
 44 Cu    0.00011   -0.00023    0.00024
 45 Cu   -0.00021   -0.00100   -0.00088
 46 Cu    0.00045   -0.00035   -0.00040
 47 Cu    0.00035   -0.00073   -0.00171
 48 H     0.00570   -0.00256    0.00066
 49 H     0.00295    0.00517   -0.00066
 50 H     0.00170   -0.00030   -0.00041
 51 H    -0.00431   -0.00292   -0.00022
 52 H     0.00203   -0.00515   -0.00790
 53 H     0.00101   -0.00002   -0.00036
 54 H     0.00305    0.00379   -0.00021
 55 H    -0.01522   -0.03737   -0.01400
 56 H     0.02580   -0.03040    0.01162
 57 H     0.00024    0.00144    0.00017
 58 H    -0.00000    0.00074   -0.00115
 59 H     0.00097    0.00059   -0.00067
 60 H     0.00712   -0.00141   -0.00037
 61 H     0.00110   -0.00002    0.00635
 62 H     0.00275    0.00261    0.00024
 63 H     0.00328   -0.00235   -0.00021
 64 H     0.00134    0.00348    0.00233
 65 H    -0.00190    0.00117   -0.00312
 66 O    -0.00355    0.00788    0.00277
 67 O     0.01069    0.00171    0.00953
 68 O     0.00012    0.00046   -0.00145
 69 O    -0.00210    0.04718    0.00369
 70 O     0.00136   -0.00047    0.00094
 71 O    -0.00790   -0.00626   -0.00944
 72 O     0.00223    0.00291    0.00083
 73 O    -0.00051   -0.01031    0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155644    1.468985   14.198200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446065    3.683113   14.187614    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738810    1.466703   14.200233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023970    3.683248   14.203232    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305258    4.397525   16.340585    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018303    2.183426   16.329817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728958    4.415736   16.278639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450313    2.182464   16.298224    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734554    5.918526   14.195494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020554    8.137087   14.197229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301811    5.901287   14.206304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583285    8.143962   14.187939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589059    6.638637   16.282225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298342    8.853056   16.312015    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020445    6.633933   16.313573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304163    1.459181   14.202665    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584893    3.686336   14.188068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163535    4.413210   16.272061    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575621    2.198604   16.342609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163101    5.914038   14.188598    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447514    8.138097   14.185324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727802    8.861738   16.280926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443424    6.636677   16.302459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158126    8.862198   16.269293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343562    1.778317   19.519504    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289709    2.629593   17.967515    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572275    2.461305   19.878618    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036418    4.568976   19.661133    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201154    4.429921   18.586854    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765740    4.012579   19.605969    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406989    4.943297   18.518898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829538    1.485453   20.283391    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741138    3.068026   20.315702    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356347    6.188226   19.670139    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354295    7.079903   18.560231    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096527    6.817519   20.099999    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040848    9.018333   19.669985    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200301    8.955613   18.579214    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795243    8.474888   19.699598    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399227    9.309991   18.517727    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666533    5.879355   20.060511    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595075    7.604491   20.070037    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498558    2.617367   19.368765    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048647    4.500889   19.583834    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349500    0.400430   19.531680    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303316    2.295891   20.633853    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483405    7.026398   19.566534    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051375    8.916250   19.580195    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335976    4.852938   19.527503    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097892    6.751193   20.448815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:07  -5.88   +inf  -269.542819    2             
iter:   2  00:54:11  -5.70  -3.86  -269.542469    2             
iter:   3  00:55:16  -6.50  -3.95  -269.542165    2             
iter:   4  00:56:21  -6.72  -4.73  -269.542119    2             
iter:   5  00:57:25  -7.93  -5.25  -269.542118    2             

Converged after 5 iterations.

Dipole moment: (46.356199, -6.701626, 0.452783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.004964
Potential:     +463.009818
External:        +0.000000
XC:            -125.240473
Entropy (-ST):   -0.522992
Local:          +10.954997
--------------------------
Free energy:   -269.803614
Extrapolated:  -269.542118

Fermi level: -1.95160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23493    0.23611
  0   296     -2.19779    0.23036
  0   297     -2.04587    0.17991
  0   298     -1.68028    0.01555

  1   295     -2.27850    0.24084
  1   296     -2.25048    0.23802
  1   297     -2.15029    0.21985
  1   298     -2.04802    0.18099



Forces in eV/Ang:
  0 Cu    0.00256   -0.00610    0.02904
  1 Cu    0.00339   -0.00078    0.04608
  2 Cu    0.00391    0.00162    0.04522
  3 Cu   -0.00215    0.00080    0.04444
  4 Cu    0.01171   -0.01267   -0.02668
  5 Cu    0.00196    0.00094   -0.01000
  6 Cu   -0.01666   -0.02216   -0.03261
  7 Cu    0.00047   -0.01671   -0.02136
  8 Cu   -0.00014    0.00001   -0.00049
  9 Cu    0.00015    0.00002   -0.00033
 10 Cu   -0.00005   -0.00004   -0.00124
 11 Cu    0.00006    0.00014   -0.00069
 12 Cu   -0.00035   -0.00018   -0.00019
 13 Cu   -0.00026   -0.00038   -0.00021
 14 Cu    0.00021   -0.00025    0.00002
 15 Cu    0.00063   -0.00015   -0.00011
 16 Cu   -0.00339    0.00141    0.05010
 17 Cu    0.00151   -0.00046    0.03467
 18 Cu    0.00189    0.00891    0.02928
 19 Cu   -0.00925    0.00028    0.04561
 20 Cu   -0.00962   -0.03255   -0.01282
 21 Cu    0.00275   -0.01664   -0.00901
 22 Cu   -0.01227    0.00072   -0.05019
 23 Cu    0.00005   -0.00038   -0.00082
 24 Cu    0.00008   -0.00035   -0.00125
 25 Cu    0.00043   -0.00030   -0.00048
 26 Cu    0.00021   -0.00061   -0.00102
 27 Cu    0.00020   -0.00039   -0.00052
 28 Cu    0.00011    0.00006   -0.00011
 29 Cu    0.00028   -0.00086   -0.00048
 30 Cu   -0.00455    0.00144    0.05011
 31 Cu   -0.00014   -0.00146    0.03722
 32 Cu   -0.00254   -0.00496   -0.04837
 33 Cu    0.00288   -0.01664   -0.06803
 34 Cu    0.00059    0.00010   -0.00049
 35 Cu    0.00021   -0.00008   -0.00020
 36 Cu    0.00077   -0.00001   -0.00019
 37 Cu    0.00008   -0.00042    0.00020
 38 Cu    0.00345    0.00308    0.04377
 39 Cu    0.00899   -0.00012    0.04884
 40 Cu   -0.00609   -0.00967   -0.04865
 41 Cu    0.01168   -0.01284   -0.04093
 42 Cu    0.00910   -0.00918   -0.03279
 43 Cu   -0.00004   -0.00040   -0.00031
 44 Cu    0.00010   -0.00039   -0.00105
 45 Cu    0.00033   -0.00004    0.00002
 46 Cu    0.00021   -0.00093   -0.00051
 47 Cu    0.00006   -0.00007   -0.00027
 48 H     0.00378   -0.00212    0.00085
 49 H     0.00266    0.00439   -0.00033
 50 H     0.00152   -0.00102   -0.00076
 51 H    -0.00243   -0.00258   -0.00060
 52 H     0.00095   -0.00404   -0.00662
 53 H     0.00079   -0.00015   -0.00049
 54 H     0.00230    0.00263   -0.00008
 55 H    -0.01424   -0.03289   -0.01338
 56 H     0.02423   -0.02701    0.01159
 57 H    -0.00001    0.00163    0.00014
 58 H    -0.00020    0.00069   -0.00095
 59 H     0.00083    0.00104   -0.00063
 60 H     0.00556   -0.00072   -0.00021
 61 H     0.00109   -0.00001    0.00422
 62 H     0.00230    0.00265    0.00013
 63 H     0.00194   -0.00162   -0.00063
 64 H     0.00104    0.00353    0.00206
 65 H    -0.00153    0.00134   -0.00318
 66 O    -0.00336    0.00439   -0.00184
 67 O     0.00305    0.00865    0.00807
 68 O    -0.00408   -0.00007    0.00020
 69 O    -0.00307    0.07679    0.00513
 70 O     0.00039   -0.00056    0.00215
 71 O    -0.00526   -0.00106   -0.00470
 72 O     0.00246    0.00317    0.00091
 73 O     0.00046   -0.00903    0.00006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155643    1.468985   14.198200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446066    3.683113   14.187614    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738810    1.466703   14.200229    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023970    3.683248   14.203231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305256    4.397525   16.340583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018302    2.183425   16.329811    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728959    4.415736   16.278636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450316    2.182464   16.298220    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734554    5.918525   14.195492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020554    8.137086   14.197225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301813    5.901286   14.206304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583286    8.143959   14.187937    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589060    6.638635   16.282221    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298343    8.853055   16.312009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020446    6.633929   16.313570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304166    1.459181   14.202665    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584894    3.686335   14.188070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163538    4.413211   16.272059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575620    2.198602   16.342604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163100    5.914037   14.188599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447514    8.138095   14.185322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727803    8.861735   16.280924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443425    6.636673   16.302457    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158127    8.862196   16.269289    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343586    1.778304   19.519507    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289725    2.629615   17.967520    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572281    2.461301   19.878614    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036401    4.568962   19.661130    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201162    4.429898   18.586817    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765745    4.012579   19.605966    ( 0.0000,  0.0000,  0.0000)
  54 H      1.407002    4.943314   18.518897    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829463    1.485272   20.283320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741268    3.067878   20.315762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356347    6.188235   19.670140    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354294    7.079907   18.560225    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096532    6.817523   20.099995    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040880    9.018328   19.669983    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200307    8.955613   18.579241    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795256    8.474902   19.699599    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399241    9.309981   18.517725    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666539    5.879373   20.060522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595067    7.604497   20.070021    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498539    2.617396   19.368764    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048681    4.500917   19.583880    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349488    0.400431   19.531677    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303304    2.296220   20.633875    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483409    7.026396   19.566543    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051342    8.916233   19.580160    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335988    4.852954   19.527507    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097892    6.751144   20.448816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:17  -5.97   +inf  -269.542720    2             
iter:   2  01:00:21  -5.77  -3.90  -269.542425    2             
iter:   3  01:01:26  -6.62  -3.99  -269.542172    2             
iter:   4  01:02:31  -6.80  -4.90  -269.542149    2             
iter:   5  01:03:36  -7.68  -5.23  -269.542147    2             

Converged after 5 iterations.

Dipole moment: (46.356393, -6.700269, 0.452828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.010446
Potential:     +463.014173
External:        +0.000000
XC:            -125.239240
Entropy (-ST):   -0.522993
Local:          +10.954863
--------------------------
Free energy:   -269.803644
Extrapolated:  -269.542147

Fermi level: -1.95165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23498    0.23611
  0   296     -2.19785    0.23036
  0   297     -2.04592    0.17991
  0   298     -1.68033    0.01555

  1   295     -2.27855    0.24084
  1   296     -2.25052    0.23802
  1   297     -2.15031    0.21985
  1   298     -2.04807    0.18099



Forces in eV/Ang:
  0 Cu    0.00253   -0.00619    0.02895
  1 Cu    0.00342   -0.00083    0.04588
  2 Cu    0.00386    0.00153    0.04500
  3 Cu   -0.00217    0.00072    0.04430
  4 Cu    0.01168   -0.01275   -0.02686
  5 Cu    0.00193    0.00084   -0.01022
  6 Cu   -0.01662   -0.02226   -0.03280
  7 Cu    0.00048   -0.01678   -0.02158
  8 Cu   -0.00028    0.00003   -0.00031
  9 Cu    0.00014   -0.00000   -0.00006
 10 Cu   -0.00007   -0.00001   -0.00104
 11 Cu    0.00005    0.00007   -0.00027
 12 Cu   -0.00025   -0.00028   -0.00009
 13 Cu   -0.00001    0.00007   -0.00123
 14 Cu    0.00032   -0.00011   -0.00038
 15 Cu    0.00051    0.00000   -0.00103
 16 Cu   -0.00332    0.00149    0.04986
 17 Cu    0.00155   -0.00043    0.03452
 18 Cu    0.00187    0.00897    0.02904
 19 Cu   -0.00926    0.00035    0.04541
 20 Cu   -0.00960   -0.03249   -0.01307
 21 Cu    0.00276   -0.01653   -0.00926
 22 Cu   -0.01223    0.00082   -0.05042
 23 Cu   -0.00001   -0.00036   -0.00051
 24 Cu    0.00008   -0.00032   -0.00111
 25 Cu    0.00046   -0.00025   -0.00029
 26 Cu    0.00023   -0.00052   -0.00086
 27 Cu    0.00024   -0.00067   -0.00095
 28 Cu    0.00020    0.00007   -0.00153
 29 Cu    0.00013   -0.00106   -0.00085
 30 Cu   -0.00448    0.00138    0.04989
 31 Cu   -0.00016   -0.00154    0.03696
 32 Cu   -0.00251   -0.00505   -0.04850
 33 Cu    0.00287   -0.01670   -0.06811
 34 Cu    0.00072    0.00013   -0.00020
 35 Cu    0.00022   -0.00022    0.00013
 36 Cu    0.00053    0.00000   -0.00050
 37 Cu   -0.00006   -0.00007   -0.00072
 38 Cu    0.00342    0.00318    0.04347
 39 Cu    0.00895   -0.00004    0.04864
 40 Cu   -0.00608   -0.00961   -0.04888
 41 Cu    0.01164   -0.01279   -0.04122
 42 Cu    0.00905   -0.00908   -0.03297
 43 Cu   -0.00003   -0.00036   -0.00016
 44 Cu    0.00007   -0.00037   -0.00095
 45 Cu    0.00005   -0.00037   -0.00093
 46 Cu    0.00031   -0.00086   -0.00074
 47 Cu    0.00022   -0.00018   -0.00113
 48 H     0.00301   -0.00052    0.00062
 49 H     0.00263    0.00458   -0.00046
 50 H     0.00101   -0.00010   -0.00045
 51 H    -0.00088   -0.00256   -0.00049
 52 H     0.00074   -0.00380   -0.00358
 53 H     0.00098    0.00028   -0.00043
 54 H     0.00235    0.00269    0.00010
 55 H    -0.00604   -0.01803   -0.00711
 56 H     0.01490   -0.01386    0.00645
 57 H     0.00024    0.00118    0.00023
 58 H    -0.00009    0.00051   -0.00048
 59 H     0.00065    0.00050   -0.00050
 60 H     0.00346   -0.00054   -0.00013
 61 H     0.00123    0.00005    0.00231
 62 H     0.00192    0.00194    0.00029
 63 H     0.00203   -0.00165   -0.00055
 64 H     0.00033    0.00160    0.00135
 65 H    -0.00090   -0.00029   -0.00250
 66 O    -0.00169    0.00385   -0.00104
 67 O     0.00245    0.00770    0.00448
 68 O    -0.00260    0.00065   -0.00005
 69 O    -0.00222    0.04577    0.00373
 70 O     0.00041   -0.00044    0.00151
 71 O    -0.00299   -0.00108   -0.00254
 72 O     0.00218    0.00254    0.00051
 73 O     0.00050   -0.00616    0.00028

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        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     1.155641    1.468985   14.198198    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446067    3.683113   14.187614    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738809    1.466703   14.200223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023971    3.683249   14.203229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305253    4.397524   16.340581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018302    2.183426   16.329802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728961    4.415736   16.278632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450320    2.182463   16.298212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734554    5.918522   14.195489    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020554    8.137083   14.197218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301816    5.901284   14.206302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583287    8.143955   14.187932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589062    6.638630   16.282214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298345    8.853056   16.311998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020446    6.633921   16.313564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304172    1.459182   14.202664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584895    3.686334   14.188071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163542    4.413212   16.272055    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575619    2.198601   16.342597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163100    5.914034   14.188599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447515    8.138092   14.185317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727803    8.861732   16.280920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443428    6.636667   16.302453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158128    8.862194   16.269281    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343617    1.778290   19.519511    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289749    2.629650   17.967526    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572288    2.461296   19.878609    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036383    4.568940   19.661127    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201171    4.429864   18.586771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765753    4.012580   19.605962    ( 0.0000,  0.0000,  0.0000)
  54 H      1.407023    4.943337   18.518896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829376    1.485050   20.283233    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741434    3.067700   20.315837    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356348    6.188246   19.670141    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354293    7.079912   18.560219    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096538    6.817529   20.099990    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040921    9.018322   19.669982    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200316    8.955613   18.579272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795274    8.474921   19.699600    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399260    9.309966   18.517720    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666545    5.879395   20.060537    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595056    7.604502   20.069998    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498516    2.617435   19.368758    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048719    4.500968   19.583935    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349469    0.400435   19.531674    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303287    2.296668   20.633907    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483414    7.026392   19.566555    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051302    8.916214   19.580120    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336007    4.852977   19.527513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097894    6.751078   20.448818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:27  -5.67   +inf  -269.543107    2             
iter:   2  01:07:32  -5.55  -3.79  -269.542654    2             
iter:   3  01:08:36  -6.38  -3.87  -269.542199    2             
iter:   4  01:09:41  -6.45  -4.78  -269.542160    2             
iter:   5  01:10:46  -7.49  -5.16  -269.542158    2             

Converged after 5 iterations.

Dipole moment: (46.356650, -6.698738, 0.452860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -618.022458
Potential:     +463.024558
External:        +0.000000
XC:            -125.237563
Entropy (-ST):   -0.522991
Local:          +10.954800
--------------------------
Free energy:   -269.803654
Extrapolated:  -269.542158

Fermi level: -1.95167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.23499    0.23611
  0   296     -2.19787    0.23036
  0   297     -2.04594    0.17991
  0   298     -1.68035    0.01555

  1   295     -2.27857    0.24084
  1   296     -2.25054    0.23801
  1   297     -2.15031    0.21984
  1   298     -2.04809    0.18099



Forces in eV/Ang:
  0 Cu    0.00253   -0.00619    0.02887
  1 Cu    0.00344   -0.00084    0.04574
  2 Cu    0.00385    0.00154    0.04485
  3 Cu   -0.00218    0.00070    0.04417
  4 Cu    0.01168   -0.01282   -0.02685
  5 Cu    0.00192    0.00083   -0.01020
  6 Cu   -0.01661   -0.02231   -0.03275
  7 Cu    0.00047   -0.01678   -0.02156
  8 Cu   -0.00026    0.00004   -0.00051
  9 Cu    0.00012   -0.00002   -0.00013
 10 Cu   -0.00008   -0.00001   -0.00124
 11 Cu    0.00005    0.00007   -0.00036
 12 Cu   -0.00026   -0.00026   -0.00024
 13 Cu   -0.00010    0.00003   -0.00102
 14 Cu    0.00025   -0.00015   -0.00026
 15 Cu    0.00052    0.00008   -0.00086
 16 Cu   -0.00329    0.00147    0.04966
 17 Cu    0.00156   -0.00042    0.03435
 18 Cu    0.00187    0.00894    0.02884
 19 Cu   -0.00925    0.00038    0.04527
 20 Cu   -0.00960   -0.03243   -0.01302
 21 Cu    0.00279   -0.01652   -0.00924
 22 Cu   -0.01224    0.00082   -0.05040
 23 Cu   -0.00001   -0.00037   -0.00059
 24 Cu    0.00006   -0.00031   -0.00134
 25 Cu    0.00046   -0.00027   -0.00038
 26 Cu    0.00024   -0.00049   -0.00108
 27 Cu    0.00022   -0.00066   -0.00085
 28 Cu    0.00014    0.00006   -0.00119
 29 Cu    0.00019   -0.00108   -0.00079
 30 Cu   -0.00446    0.00138    0.04977
 31 Cu   -0.00016   -0.00156    0.03680
 32 Cu   -0.00250   -0.00506   -0.04848
 33 Cu    0.00287   -0.01677   -0.06810
 34 Cu    0.00071    0.00014   -0.00045
 35 Cu    0.00022   -0.00022    0.00004
 36 Cu    0.00059   -0.00004   -0.00047
 37 Cu    0.00004   -0.00009   -0.00060
 38 Cu    0.00340    0.00318    0.04326
 39 Cu    0.00894   -0.00001    0.04846
 40 Cu   -0.00607   -0.00954   -0.04885
 41 Cu    0.01164   -0.01272   -0.04120
 42 Cu    0.00903   -0.00906   -0.03295
 43 Cu   -0.00003   -0.00035   -0.00022
 44 Cu    0.00007   -0.00034   -0.00118
 45 Cu    0.00014   -0.00021   -0.00071
 46 Cu    0.00026   -0.00100   -0.00078
 47 Cu    0.00019   -0.00009   -0.00095
 48 H     0.00182    0.00144    0.00013
 49 H     0.00260    0.00456   -0.00036
 50 H     0.00038    0.00116   -0.00017
 51 H     0.00113   -0.00243   -0.00040
 52 H     0.00028   -0.00339    0.00023
 53 H     0.00141    0.00107   -0.00047
 54 H     0.00241    0.00271    0.00041
 55 H     0.00416    0.00113    0.00074
 56 H     0.00325    0.00298    0.00005
 57 H     0.00050    0.00076    0.00034
 58 H     0.00001    0.00048    0.00018
 59 H     0.00049    0.00005   -0.00040
 60 H     0.00083   -0.00023   -0.00006
 61 H     0.00144    0.00020   -0.00028
 62 H     0.00124    0.00105    0.00048
 63 H     0.00194   -0.00168   -0.00056
 64 H    -0.00065   -0.00078    0.00036
 65 H     0.00001   -0.00230   -0.00166
 66 O     0.00020    0.00137   -0.00121
 67 O    -0.00026    0.00868    0.00025
 68 O    -0.00252    0.00147    0.00010
 69 O    -0.00114    0.01570    0.00253
 70 O    -0.00012    0.00021    0.00099
 71 O     0.00008    0.00015    0.00060
 72 O     0.00185    0.00193    0.00030
 73 O     0.00079   -0.00164    0.00028

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   768.906   768.898   0.8% |
 Symmetrize density:                         0.007     0.007   0.0% |
Forces:                                   4589.410  4589.410   4.5% |-|
Hamiltonian:                               486.284     1.544   0.0% |
 Atomic:                                    75.029     3.459   0.0% |
  XC Correction:                            71.571    71.571   0.1% |
 Calculate atomic Hamiltonians:            295.469   295.469   0.3% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.899     0.899   0.0% |
 XC 3D grid:                               113.338   113.338   0.1% |
LCAO initialization:                        84.127     0.171   0.0% |
 LCAO eigensolver:                           7.362     0.002   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.372     0.372   0.0% |
  Potential matrix:                          6.742     6.742   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              72.682    72.682   0.1% |
 Set positions (LCAO WFS):                   3.912     0.852   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.413     2.413   0.0% |
  ST tci:                                    0.430     0.430   0.0% |
  mktci:                                     0.214     0.214   0.0% |
PWDescriptor:                                0.102     0.102   0.0% |
Redistribute:                                2.783     2.783   0.0% |
SCF-cycle:                               79165.302     1.778   0.0% |
 Davidson:                               70474.836 20994.876  20.7% |-------|
  Apply H:                                5843.728  5703.841   5.6% |-|
   HMM T:                                  139.887   139.887   0.1% |
  Subspace diag:                         11224.861     0.662   0.0% |
   calc_h_matrix:                         7595.155  1768.167   1.7% ||
    Apply H:                              5826.988  5686.849   5.6% |-|
     HMM T:                                140.139   140.139   0.1% |
   diagonalize:                            134.530   134.530   0.1% |
   rotate_psi:                            3494.514  3494.514   3.4% ||
  calc. matrices:                        23553.114 12003.999  11.8% |----|
   Apply H:                              11549.114 11273.859  11.1% |---|
    HMM T:                                 275.255   275.255   0.3% |
  diagonalize:                            1855.440  1855.440   1.8% ||
  rotate_psi:                             7002.818  7002.818   6.9% |--|
 Density:                                 4665.134     0.044   0.0% |
  Atomic density matrices:                  21.997    21.997   0.0% |
  Mix:                                    1853.948  1853.948   1.8% ||
  Multipole moments:                         1.765     1.765   0.0% |
  Pseudo density:                         2787.380  2787.328   2.7% ||
   Symmetrize density:                       0.052     0.052   0.0% |
 Hamiltonian:                             2914.126     9.436   0.0% |
  Atomic:                                  459.758    28.987   0.0% |
   XC Correction:                          430.772   430.772   0.4% |
  Calculate atomic Hamiltonians:          1771.276  1771.276   1.7% ||
  Communicate:                               0.018     0.018   0.0% |
  Poisson:                                   5.594     5.594   0.0% |
  XC 3D grid:                              668.043   668.043   0.7% |
 Orthonormalize:                          1109.429     0.123   0.0% |
  calc_s_matrix:                           132.470   132.470   0.1% |
  inverse-cholesky:                          6.998     6.998   0.0% |
  projections:                             717.981   717.981   0.7% |
  rotate_psi_s:                            251.857   251.857   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                   16572.803 16572.803  16.3% |------|
-------------------------------------------------------------------
Total:                                             101669.718 100.0%

Date: Fri Aug 27 01:11:20 2021
